Program PHONON v.6.8 starts on 20Dec2021 at 12:15:28 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 24 processors MPI processes distributed on 1 nodes K-points division: npool = 8 R & G space division: proc/nbgrp/npool/nimage = 3 124273 MiB available memory on the printing compute node when the environment starts Reading input from WC-ph.in Title line not specified: using 'default'. Reading xml data from directory: ./WC.save/ file C.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S 2P renormalized IMPORTANT: XC functional enforced from input : Exchange-correlation= PBE ( 1 4 3 4 0 0 0) Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 308 153 50 7382 2602 466 Max 309 156 51 7385 2603 469 Sum 925 463 151 22151 7807 1401 Using Slab Decomposition negative rho (up, down): 6.721E-02 0.000E+00 Reading collected, re-writing distributed wavefunctions Dynamical matrices for ( 7, 7, 8) uniform grid of q-points ( 40 q-points): N xq(1) xq(2) xq(3) 1 0.000000000 0.000000000 0.000000000 2 0.000000000 0.000000000 0.128277788 3 0.000000000 0.000000000 0.256555576 4 0.000000000 0.000000000 0.384833363 5 0.000000000 0.000000000 -0.513111151 6 0.000000000 0.164957220 0.000000000 7 0.000000000 0.164957220 0.128277788 8 0.000000000 0.164957220 0.256555576 9 0.000000000 0.164957220 0.384833363 10 0.000000000 0.164957220 -0.513111151 11 0.000000000 0.329914439 0.000000000 12 0.000000000 0.329914439 0.128277788 13 0.000000000 0.329914439 0.256555576 14 0.000000000 0.329914439 0.384833363 15 0.000000000 0.329914439 -0.513111151 16 0.000000000 0.494871659 0.000000000 17 0.000000000 0.494871659 0.128277788 18 0.000000000 0.494871659 0.256555576 19 0.000000000 0.494871659 0.384833363 20 0.000000000 0.494871659 -0.513111151 21 0.142857143 0.247435830 0.000000000 22 0.142857143 0.247435830 0.128277788 23 0.142857143 0.247435830 0.256555576 24 0.142857143 0.247435830 0.384833363 25 0.142857143 0.247435830 -0.513111151 26 0.142857143 0.412393049 0.000000000 27 0.142857143 0.412393049 0.128277788 28 0.142857143 0.412393049 0.256555576 29 0.142857143 0.412393049 0.384833363 30 0.142857143 0.412393049 -0.513111151 31 0.142857143 0.577350269 0.000000000 32 0.142857143 0.577350269 0.128277788 33 0.142857143 0.577350269 0.256555576 34 0.142857143 0.577350269 0.384833363 35 0.142857143 0.577350269 -0.513111151 36 0.285714286 0.494871659 0.000000000 37 0.285714286 0.494871659 0.128277788 38 0.285714286 0.494871659 0.256555576 39 0.285714286 0.494871659 0.384833363 40 0.285714286 0.494871659 -0.513111151 Calculation of q = 0.0000000 0.0000000 0.0000000 default bravais-lattice index = 0 lattice parameter (alat) = 5.5247 a.u. unit-cell volume = 142.3047 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 55.0000 Ry charge density cut-off = 440.0000 Ry convergence threshold = 5.0E-15 beta = 0.7000 number of iterations used = 4 Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.52472 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.0000 0.0000 0.0000 ) a(2) = ( -0.5000 0.8660 0.0000 ) a(3) = ( 0.0000 0.0000 0.9744 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.0000 0.5774 0.0000 ) b(2) = ( 0.0000 1.1547 0.0000 ) b(3) = ( 0.0000 0.0000 1.0262 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 W 183.8400 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 C 12.0110 tau( 2) = ( 0.50000 0.28868 0.48722 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.0000000 ) 13 Sym.Ops. (with q -> -q+G ) G cutoff = 340.1833 ( 7385 G-vectors) FFT grid: ( 40, 40, 36) G cutoff = 170.0917 ( 2602 G-vectors) smooth grid: ( 27, 27, 25) number of k points= 484 Methfessel-Paxton smearing, width (Ry)= 0.0019 PseudoPot. # 1 for W read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/W_pbe_v1.2.uspp.F.UPF MD5 check sum: 9c083fa34c2a2ea0f02f1f893e16e1c8 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 923 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.350 1.350 1.350 1.350 1.350 1.350 1.350 PseudoPot. # 2 for C read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/C.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 5d2aebdfa2cae82b50a7e79e9516da0f Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.1 Shape of augmentation charge: PSQ Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients Mode symmetry, D_3h (-62m) point group: Atomic displacements: There are 4 irreducible representations Representation 1 2 modes - To be done Representation 2 2 modes - To be done Representation 3 1 modes - To be done Representation 4 1 modes - To be done Alpha used in Ewald sum = 2.8000 negative rho (up, down): 6.721E-02 0.000E+00 PHONON : 3.32s CPU 5.79s WALL Representation # 1 modes # 1 2 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 9.9385E-20 1.8808E-36 Pert. # 2: Fermi energy shift (Ry) = 8.4568E-18 -2.0062E-36 iter # 1 total cpu time : 10.7 secs av.it.: 6.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.081E-07 Pert. # 1: Fermi energy shift (Ry) = 3.4333E-19 -3.9183E-39 Pert. # 2: Fermi energy shift (Ry) = 3.3249E-18 1.9592E-39 iter # 2 total cpu time : 18.1 secs av.it.: 14.6 thresh= 6.388E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.700E-08 Pert. # 1: Fermi energy shift (Ry) = -2.8912E-19 -6.7346E-40 Pert. # 2: Fermi energy shift (Ry) = 2.0961E-18 -1.2245E-40 iter # 3 total cpu time : 24.9 secs av.it.: 14.5 thresh= 1.304E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.882E-10 Pert. # 1: Fermi energy shift (Ry) = 4.3820E-18 2.7551E-40 Pert. # 2: Fermi energy shift (Ry) = 3.0358E-18 3.0612E-40 iter # 4 total cpu time : 31.2 secs av.it.: 13.6 thresh= 2.623E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.438E-11 Pert. # 1: Fermi energy shift (Ry) = 1.5540E-18 -1.9132E-41 Pert. # 2: Fermi energy shift (Ry) = 1.3733E-18 3.0612E-41 iter # 5 total cpu time : 37.7 secs av.it.: 14.0 thresh= 3.792E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.602E-13 Pert. # 1: Fermi energy shift (Ry) = -9.0350E-20 -2.4872E-41 Pert. # 2: Fermi energy shift (Ry) = 2.5298E-18 3.0612E-41 iter # 6 total cpu time : 44.7 secs av.it.: 13.3 thresh= 7.485E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.806E-15 Pert. # 1: Fermi energy shift (Ry) = 3.1984E-18 -9.5662E-42 Pert. # 2: Fermi energy shift (Ry) = 1.4456E-18 1.5306E-41 iter # 7 total cpu time : 50.8 secs av.it.: 13.2 thresh= 9.384E-09 alpha_mix = 0.700 |ddv_scf|^2 = 8.692E-18 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 3 4 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = -1.5540E-18 1.7554E-36 Pert. # 2: Fermi energy shift (Ry) = -8.6736E-19 -1.0031E-36 iter # 1 total cpu time : 56.2 secs av.it.: 9.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.987E-06 Pert. # 1: Fermi energy shift (Ry) = -5.6017E-19 3.9183E-38 Pert. # 2: Fermi energy shift (Ry) = 3.9754E-19 3.9183E-39 iter # 2 total cpu time : 62.8 secs av.it.: 14.4 thresh= 1.997E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.500E-07 Pert. # 1: Fermi energy shift (Ry) = 6.3245E-19 3.6734E-40 Pert. # 2: Fermi energy shift (Ry) = 1.7347E-18 -6.1224E-40 iter # 3 total cpu time : 69.6 secs av.it.: 14.6 thresh= 3.873E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.688E-09 Pert. # 1: Fermi energy shift (Ry) = 2.6653E-18 -2.1428E-40 Pert. # 2: Fermi energy shift (Ry) = 1.0119E-18 1.2245E-40 iter # 4 total cpu time : 76.7 secs av.it.: 14.7 thresh= 4.109E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.684E-11 Pert. # 1: Fermi energy shift (Ry) = 1.7076E-18 -1.9898E-40 Pert. # 2: Fermi energy shift (Ry) = 6.5052E-19 -4.5918E-41 iter # 5 total cpu time : 83.4 secs av.it.: 14.8 thresh= 4.104E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.746E-13 Pert. # 1: Fermi energy shift (Ry) = 5.6921E-19 -1.9898E-40 Pert. # 2: Fermi energy shift (Ry) = 2.3130E-18 -4.5918E-41 iter # 6 total cpu time : 90.0 secs av.it.: 14.2 thresh= 7.580E-08 alpha_mix = 0.700 |ddv_scf|^2 = 9.318E-15 Pert. # 1: Fermi energy shift (Ry) = -7.9508E-19 -1.9898E-40 Pert. # 2: Fermi energy shift (Ry) = 7.2280E-19 -4.5918E-41 iter # 7 total cpu time : 96.3 secs av.it.: 13.5 thresh= 9.653E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.264E-16 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 5 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = -7.2280E-20 2.5077E-37 iter # 1 total cpu time : 99.3 secs av.it.: 8.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.652E-05 Pert. # 1: Fermi energy shift (Ry) = 7.2280E-20 1.5673E-38 iter # 2 total cpu time : 102.4 secs av.it.: 12.6 thresh= 5.150E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.740E-06 Pert. # 1: Fermi energy shift (Ry) = -1.4456E-19 9.7958E-40 iter # 3 total cpu time : 105.6 secs av.it.: 12.6 thresh= 1.655E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.377E-09 Pert. # 1: Fermi energy shift (Ry) = 1.4456E-19 -1.2245E-40 iter # 4 total cpu time : 108.8 secs av.it.: 13.0 thresh= 9.153E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.187E-11 Pert. # 1: Fermi energy shift (Ry) = 1.4456E-19 1.4947E-44 iter # 5 total cpu time : 112.2 secs av.it.: 12.8 thresh= 7.202E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.190E-12 Pert. # 1: Fermi energy shift (Ry) = -1.4456E-19 -7.6530E-42 iter # 6 total cpu time : 115.3 secs av.it.: 12.3 thresh= 1.091E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.338E-14 Pert. # 1: Fermi energy shift (Ry) = -1.4456E-19 -7.6530E-42 iter # 7 total cpu time : 118.4 secs av.it.: 12.4 thresh= 1.157E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.656E-16 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 6 Self-consistent Calculation Pert. # 1: Fermi energy shift (Ry) = 1.4456E-19 2.5077E-37 iter # 1 total cpu time : 120.8 secs av.it.: 6.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.780E-06 Pert. # 1: Fermi energy shift (Ry) = 1.4456E-19 3.9183E-39 iter # 2 total cpu time : 123.9 secs av.it.: 12.4 thresh= 1.667E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.746E-07 Pert. # 1: Fermi energy shift (Ry) = 1.4456E-19 -9.7958E-40 iter # 3 total cpu time : 127.0 secs av.it.: 12.5 thresh= 5.241E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.758E-09 Pert. # 1: Fermi energy shift (Ry) = -1.4456E-19 1.5306E-41 iter # 4 total cpu time : 129.8 secs av.it.: 11.5 thresh= 6.130E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.240E-11 Pert. # 1: Fermi energy shift (Ry) = 1.4456E-19 -3.0612E-41 iter # 5 total cpu time : 132.7 secs av.it.: 11.1 thresh= 9.613E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.960E-12 Pert. # 1: Fermi energy shift (Ry) = -1.4456E-19 3.8265E-42 iter # 6 total cpu time : 135.3 secs av.it.: 10.5 thresh= 1.400E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.054E-16 End of self-consistent calculation Convergence has been achieved Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** freq ( 1) = -0.395938 [THz] = -13.207085 [cm-1] freq ( 2) = 0.064425 [THz] = 2.148974 [cm-1] freq ( 3) = 0.064425 [THz] = 2.148974 [cm-1] freq ( 4) = 16.967295 [THz] = 565.968026 [cm-1] freq ( 5) = 17.706481 [THz] = 590.624643 [cm-1] freq ( 6) = 17.706481 [THz] = 590.624643 [cm-1] ************************************************************************** Mode symmetry, D_3h (-62m) point group: freq ( 1- 1) = -13.2 [cm-1] --> A''2 I freq ( 2- 3) = 2.1 [cm-1] --> E' I+R freq ( 4- 4) = 566.0 [cm-1] --> A''2 I freq ( 5- 6) = 590.6 [cm-1] --> E' I+R Calculation of q = 0.0000000 0.0000000 0.1282778 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 308 153 50 7382 2602 486 Max 309 156 51 7385 2603 489 Sum 925 463 151 22151 7807 1461 Using Slab Decomposition Title: default bravais-lattice index = 0 lattice parameter (alat) = 5.5247 a.u. unit-cell volume = 142.3047 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 13 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 440.0000 Ry Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.524717 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.974448 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 0.000000 1.026222 ) PseudoPot. # 1 for W read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/W_pbe_v1.2.uspp.F.UPF MD5 check sum: 9c083fa34c2a2ea0f02f1f893e16e1c8 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 923 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.350 1.350 1.350 1.350 1.350 1.350 1.350 PseudoPot. # 2 for C read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/C.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 5d2aebdfa2cae82b50a7e79e9516da0f Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.1 Shape of augmentation charge: PSQ Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential W 14.00 183.84000 W ( 1.00) C 4.00 12.01100 C ( 1.00) 12 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 W tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 C tau( 2) = ( 0.5000000 0.2886751 0.4872239 ) number of k points= 3234 Methfessel-Paxton smearing, width (Ry)= 0.0019 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 22151 G-vectors FFT dimensions: ( 40, 40, 36) Smooth grid: 7807 G-vectors FFT dimensions: ( 27, 27, 25) Estimated max dynamical RAM per process > 16.36 MB Estimated total dynamical RAM > 392.57 MB The potential is recalculated from file : ./_ph0/WC.save/charge-density negative rho (up, down): 6.721E-02 0.000E+00 Starting wfcs are 17 atomic wfcs Checking if some PAW data can be deallocated... Band Structure Calculation Davidson diagonalization with overlap ethr = 5.56E-11, avg # of iterations = 12.6 total cpu time spent up to now is 23.8 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 20.2697 ev Writing output data file ./_ph0/WC.save/ default bravais-lattice index = 0 lattice parameter (alat) = 5.5247 a.u. unit-cell volume = 142.3047 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 55.0000 Ry charge density cut-off = 440.0000 Ry convergence threshold = 5.0E-15 beta = 0.7000 number of iterations used = 4 Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.52472 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.0000 0.0000 0.0000 ) a(2) = ( -0.5000 0.8660 0.0000 ) a(3) = ( 0.0000 0.0000 0.9744 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.0000 0.5774 0.0000 ) b(2) = ( 0.0000 1.1547 0.0000 ) b(3) = ( 0.0000 0.0000 1.0262 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 W 183.8400 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 C 12.0110 tau( 2) = ( 0.50000 0.28868 0.48722 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.1282778 ) 6 Sym.Ops. (no q -> -q+G ) G cutoff = 340.1833 ( 7385 G-vectors) FFT grid: ( 40, 40, 36) G cutoff = 170.0917 ( 2602 G-vectors) smooth grid: ( 27, 27, 25) number of k points= 3234 Methfessel-Paxton smearing, width (Ry)= 0.0019 PseudoPot. # 1 for W read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/W_pbe_v1.2.uspp.F.UPF MD5 check sum: 9c083fa34c2a2ea0f02f1f893e16e1c8 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 923 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.350 1.350 1.350 1.350 1.350 1.350 1.350 PseudoPot. # 2 for C read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/C.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 5d2aebdfa2cae82b50a7e79e9516da0f Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.1 Shape of augmentation charge: PSQ Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients Mode symmetry, C_3v (3m) point group: Atomic displacements: There are 4 irreducible representations Representation 1 1 modes - To be done Representation 2 1 modes - To be done Representation 3 2 modes - To be done Representation 4 2 modes - To be done Alpha used in Ewald sum = 2.8000 negative rho (up, down): 6.721E-02 0.000E+00 PHONON : 2m29.71s CPU 2m47.17s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 176.2 secs av.it.: 11.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.053E+00 iter # 2 total cpu time : 187.3 secs av.it.: 14.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.870E+03 iter # 3 total cpu time : 198.2 secs av.it.: 14.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.987E-01 iter # 4 total cpu time : 207.2 secs av.it.: 9.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.699E-02 iter # 5 total cpu time : 214.3 secs av.it.: 8.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.339E-04 iter # 6 total cpu time : 221.1 secs av.it.: 7.9 thresh= 3.056E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.068E-06 iter # 7 total cpu time : 229.6 secs av.it.: 10.8 thresh= 1.033E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.966E-08 iter # 8 total cpu time : 238.3 secs av.it.: 10.6 thresh= 1.402E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.195E-07 iter # 9 total cpu time : 243.1 secs av.it.: 4.7 thresh= 4.685E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.681E-09 iter # 10 total cpu time : 250.1 secs av.it.: 8.5 thresh= 4.100E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.949E-12 iter # 11 total cpu time : 258.3 secs av.it.: 10.4 thresh= 2.225E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.451E-12 iter # 12 total cpu time : 265.4 secs av.it.: 8.9 thresh= 1.565E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.226E-12 iter # 13 total cpu time : 272.6 secs av.it.: 8.0 thresh= 1.107E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.055E-14 iter # 14 total cpu time : 280.5 secs av.it.: 10.0 thresh= 1.027E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.097E-15 iter # 15 total cpu time : 287.3 secs av.it.: 8.5 thresh= 7.139E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.408E-17 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 294.8 secs av.it.: 8.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.675E-01 iter # 2 total cpu time : 305.1 secs av.it.: 13.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.254E+02 iter # 3 total cpu time : 315.8 secs av.it.: 13.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.784E-03 iter # 4 total cpu time : 321.9 secs av.it.: 6.5 thresh= 8.823E-03 alpha_mix = 0.700 |ddv_scf|^2 = 4.755E-04 iter # 5 total cpu time : 328.6 secs av.it.: 8.1 thresh= 2.181E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.206E-05 iter # 6 total cpu time : 335.7 secs av.it.: 8.4 thresh= 4.697E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.400E-08 iter # 7 total cpu time : 344.5 secs av.it.: 11.1 thresh= 2.324E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.073E-10 iter # 8 total cpu time : 353.7 secs av.it.: 12.1 thresh= 1.036E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.131E-10 iter # 9 total cpu time : 361.6 secs av.it.: 9.8 thresh= 1.064E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.479E-09 iter # 10 total cpu time : 367.6 secs av.it.: 6.9 thresh= 5.898E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.864E-11 iter # 11 total cpu time : 374.7 secs av.it.: 8.7 thresh= 5.351E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.243E-11 iter # 12 total cpu time : 380.9 secs av.it.: 7.2 thresh= 3.525E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.531E-13 iter # 13 total cpu time : 388.2 secs av.it.: 9.0 thresh= 3.913E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.022E-15 End of self-consistent calculation Convergence has been achieved Representation # 3 modes # 3 4 Self-consistent Calculation iter # 1 total cpu time : 400.5 secs av.it.: 6.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.913E-07 iter # 2 total cpu time : 423.2 secs av.it.: 14.9 thresh= 6.255E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.505E-08 iter # 3 total cpu time : 444.5 secs av.it.: 14.8 thresh= 1.227E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.636E-10 iter # 4 total cpu time : 464.9 secs av.it.: 13.9 thresh= 2.576E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.362E-11 iter # 5 total cpu time : 485.4 secs av.it.: 14.2 thresh= 3.691E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.337E-13 iter # 6 total cpu time : 505.4 secs av.it.: 13.6 thresh= 7.305E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.814E-15 iter # 7 total cpu time : 525.1 secs av.it.: 13.6 thresh= 8.840E-09 alpha_mix = 0.700 |ddv_scf|^2 = 8.496E-18 End of self-consistent calculation Convergence has been achieved Representation # 4 modes # 5 6 Self-consistent Calculation iter # 1 total cpu time : 540.8 secs av.it.: 9.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.844E-06 iter # 2 total cpu time : 563.5 secs av.it.: 14.7 thresh= 1.961E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.342E-07 iter # 3 total cpu time : 584.9 secs av.it.: 14.9 thresh= 3.663E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.593E-09 iter # 4 total cpu time : 606.6 secs av.it.: 15.0 thresh= 3.991E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.496E-11 iter # 5 total cpu time : 628.3 secs av.it.: 15.1 thresh= 3.868E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.518E-13 iter # 6 total cpu time : 649.3 secs av.it.: 14.7 thresh= 7.428E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.510E-15 iter # 7 total cpu time : 670.0 secs av.it.: 14.0 thresh= 9.225E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.005E-16 End of self-consistent calculation Convergence has been achieved Number of q in the star = 2 List of q in the star: 1 0.000000000 0.000000000 0.128277788 2 0.000000000 0.000000000 -0.128277788 Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.128277788 ) ************************************************************************** freq ( 1) = 1.851908 [THz] = 61.773016 [cm-1] freq ( 2) = 1.851908 [THz] = 61.773016 [cm-1] freq ( 3) = 3.236048 [THz] = 107.942936 [cm-1] freq ( 4) = 17.484691 [THz] = 583.226513 [cm-1] freq ( 5) = 17.484691 [THz] = 583.226513 [cm-1] freq ( 6) = 18.671673 [THz] = 622.819954 [cm-1] ************************************************************************** Mode symmetry, C_3v (3m) point group: freq ( 1- 2) = 61.8 [cm-1] --> E L_3 freq ( 3- 3) = 107.9 [cm-1] --> A_1 L_1 freq ( 4- 5) = 583.2 [cm-1] --> E L_3 freq ( 6- 6) = 622.8 [cm-1] --> A_1 L_1 Calculation of q = 0.0000000 0.0000000 0.2565556 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 308 153 50 7383 2602 506 Max 309 156 51 7384 2603 509 Sum 925 463 151 22151 7807 1521 Using Slab Decomposition Title: default bravais-lattice index = 0 lattice parameter (alat) = 5.5247 a.u. unit-cell volume = 142.3047 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 13 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 440.0000 Ry Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.524717 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.974448 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 0.000000 1.026222 ) PseudoPot. # 1 for W read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/W_pbe_v1.2.uspp.F.UPF MD5 check sum: 9c083fa34c2a2ea0f02f1f893e16e1c8 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 923 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.350 1.350 1.350 1.350 1.350 1.350 1.350 PseudoPot. # 2 for C read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/C.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 5d2aebdfa2cae82b50a7e79e9516da0f Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.1 Shape of augmentation charge: PSQ Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential W 14.00 183.84000 W ( 1.00) C 4.00 12.01100 C ( 1.00) 12 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 W tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 C tau( 2) = ( 0.5000000 0.2886751 0.4872239 ) number of k points= 3234 Methfessel-Paxton smearing, width (Ry)= 0.0019 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 22151 G-vectors FFT dimensions: ( 40, 40, 36) Smooth grid: 7807 G-vectors FFT dimensions: ( 27, 27, 25) Estimated max dynamical RAM per process > 16.41 MB Estimated total dynamical RAM > 393.83 MB The potential is recalculated from file : ./_ph0/WC.save/charge-density negative rho (up, down): 6.721E-02 0.000E+00 Starting wfcs are 17 atomic wfcs Checking if some PAW data can be deallocated... Band Structure Calculation Davidson diagonalization with overlap ethr = 5.56E-11, avg # of iterations = 12.6 total cpu time spent up to now is 47.0 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 20.2697 ev Writing output data file ./_ph0/WC.save/ default bravais-lattice index = 0 lattice parameter (alat) = 5.5247 a.u. unit-cell volume = 142.3047 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 55.0000 Ry charge density cut-off = 440.0000 Ry convergence threshold = 5.0E-15 beta = 0.7000 number of iterations used = 4 Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.52472 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.0000 0.0000 0.0000 ) a(2) = ( -0.5000 0.8660 0.0000 ) a(3) = ( 0.0000 0.0000 0.9744 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.0000 0.5774 0.0000 ) b(2) = ( 0.0000 1.1547 0.0000 ) b(3) = ( 0.0000 0.0000 1.0262 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 W 183.8400 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 C 12.0110 tau( 2) = ( 0.50000 0.28868 0.48722 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.2565556 ) 6 Sym.Ops. (no q -> -q+G ) G cutoff = 340.1833 ( 7384 G-vectors) FFT grid: ( 40, 40, 36) G cutoff = 170.0917 ( 2602 G-vectors) smooth grid: ( 27, 27, 25) number of k points= 3234 Methfessel-Paxton smearing, width (Ry)= 0.0019 PseudoPot. # 1 for W read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/W_pbe_v1.2.uspp.F.UPF MD5 check sum: 9c083fa34c2a2ea0f02f1f893e16e1c8 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 923 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.350 1.350 1.350 1.350 1.350 1.350 1.350 PseudoPot. # 2 for C read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/C.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 5d2aebdfa2cae82b50a7e79e9516da0f Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.1 Shape of augmentation charge: PSQ Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients Mode symmetry, C_3v (3m) point group: Atomic displacements: There are 4 irreducible representations Representation 1 1 modes - To be done Representation 2 1 modes - To be done Representation 3 2 modes - To be done Representation 4 2 modes - To be done Alpha used in Ewald sum = 2.8000 negative rho (up, down): 6.721E-02 0.000E+00 PHONON : 10m51.02s CPU 11m39.28s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 708.3 secs av.it.: 11.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.777E-02 iter # 2 total cpu time : 718.4 secs av.it.: 13.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.549E+00 iter # 3 total cpu time : 728.4 secs av.it.: 13.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.528E-04 iter # 4 total cpu time : 739.0 secs av.it.: 12.5 thresh= 2.744E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.281E-04 iter # 5 total cpu time : 747.7 secs av.it.: 11.6 thresh= 2.506E-03 alpha_mix = 0.700 |ddv_scf|^2 = 7.711E-07 iter # 6 total cpu time : 757.3 secs av.it.: 12.8 thresh= 8.781E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.233E-09 iter # 7 total cpu time : 766.3 secs av.it.: 11.8 thresh= 9.074E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.001E-11 iter # 8 total cpu time : 776.6 secs av.it.: 13.1 thresh= 5.478E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.523E-11 iter # 9 total cpu time : 784.6 secs av.it.: 9.8 thresh= 5.023E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.564E-13 iter # 10 total cpu time : 794.1 secs av.it.: 12.4 thresh= 3.955E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.827E-12 iter # 11 total cpu time : 801.3 secs av.it.: 8.7 thresh= 2.414E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.689E-15 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 808.9 secs av.it.: 7.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.950E-03 iter # 2 total cpu time : 818.2 secs av.it.: 12.2 thresh= 7.714E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.907E-01 iter # 3 total cpu time : 827.3 secs av.it.: 11.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.103E-05 iter # 4 total cpu time : 837.9 secs av.it.: 13.4 thresh= 3.321E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.792E-05 iter # 5 total cpu time : 847.2 secs av.it.: 11.7 thresh= 6.158E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.381E-08 iter # 6 total cpu time : 856.9 secs av.it.: 12.7 thresh= 2.526E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.166E-09 iter # 7 total cpu time : 865.8 secs av.it.: 11.7 thresh= 3.415E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.894E-10 iter # 8 total cpu time : 874.1 secs av.it.: 9.9 thresh= 1.376E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.038E-12 iter # 9 total cpu time : 882.1 secs av.it.: 9.9 thresh= 1.428E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.888E-14 iter # 10 total cpu time : 891.3 secs av.it.: 12.3 thresh= 1.374E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.264E-13 iter # 11 total cpu time : 899.3 secs av.it.: 10.1 thresh= 3.555E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.273E-14 iter # 12 total cpu time : 909.0 secs av.it.: 12.4 thresh= 1.128E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.094E-14 iter # 13 total cpu time : 917.6 secs av.it.: 11.5 thresh= 1.046E-08 alpha_mix = 0.700 |ddv_scf|^2 = 9.287E-16 End of self-consistent calculation Convergence has been achieved Representation # 3 modes # 3 4 Self-consistent Calculation iter # 1 total cpu time : 929.7 secs av.it.: 6.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.518E-07 iter # 2 total cpu time : 952.5 secs av.it.: 14.9 thresh= 5.932E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.092E-08 iter # 3 total cpu time : 974.0 secs av.it.: 14.8 thresh= 1.045E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.979E-10 iter # 4 total cpu time : 994.2 secs av.it.: 13.9 thresh= 2.445E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.137E-11 iter # 5 total cpu time : 1014.7 secs av.it.: 14.2 thresh= 3.372E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.799E-13 iter # 6 total cpu time : 1034.6 secs av.it.: 13.6 thresh= 6.927E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.671E-15 End of self-consistent calculation Convergence has been achieved Representation # 4 modes # 5 6 Self-consistent Calculation iter # 1 total cpu time : 1049.8 secs av.it.: 9.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.512E-06 iter # 2 total cpu time : 1072.0 secs av.it.: 14.8 thresh= 1.874E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.012E-07 iter # 3 total cpu time : 1093.4 secs av.it.: 15.1 thresh= 3.181E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.401E-09 iter # 4 total cpu time : 1115.3 secs av.it.: 15.0 thresh= 3.742E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.123E-11 iter # 5 total cpu time : 1136.7 secs av.it.: 15.0 thresh= 3.351E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.673E-13 iter # 6 total cpu time : 1158.1 secs av.it.: 14.9 thresh= 6.836E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.264E-15 iter # 7 total cpu time : 1178.7 secs av.it.: 14.3 thresh= 7.915E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.478E-16 End of self-consistent calculation Convergence has been achieved Number of q in the star = 2 List of q in the star: 1 0.000000000 0.000000000 0.256555576 2 0.000000000 0.000000000 -0.256555576 Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.256555576 ) ************************************************************************** freq ( 1) = 3.568774 [THz] = 119.041502 [cm-1] freq ( 2) = 3.568774 [THz] = 119.041502 [cm-1] freq ( 3) = 6.047917 [THz] = 201.736809 [cm-1] freq ( 4) = 16.953904 [THz] = 565.521372 [cm-1] freq ( 5) = 16.953904 [THz] = 565.521372 [cm-1] freq ( 6) = 20.560347 [THz] = 685.819347 [cm-1] ************************************************************************** Mode symmetry, C_3v (3m) point group: freq ( 1- 2) = 119.0 [cm-1] --> E L_3 freq ( 3- 3) = 201.7 [cm-1] --> A_1 L_1 freq ( 4- 5) = 565.5 [cm-1] --> E L_3 freq ( 6- 6) = 685.8 [cm-1] --> A_1 L_1 Calculation of q = 0.0000000 0.0000000 0.3848334 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 308 153 53 7382 2602 519 Max 309 156 55 7385 2603 519 Sum 925 463 163 22151 7807 1557 Using Slab Decomposition Title: default bravais-lattice index = 0 lattice parameter (alat) = 5.5247 a.u. unit-cell volume = 142.3047 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 13 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 440.0000 Ry Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.524717 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.974448 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 0.000000 1.026222 ) PseudoPot. # 1 for W read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/W_pbe_v1.2.uspp.F.UPF MD5 check sum: 9c083fa34c2a2ea0f02f1f893e16e1c8 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 923 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.350 1.350 1.350 1.350 1.350 1.350 1.350 PseudoPot. # 2 for C read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/C.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 5d2aebdfa2cae82b50a7e79e9516da0f Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.1 Shape of augmentation charge: PSQ Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential W 14.00 183.84000 W ( 1.00) C 4.00 12.01100 C ( 1.00) 12 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 W tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 C tau( 2) = ( 0.5000000 0.2886751 0.4872239 ) number of k points= 3234 Methfessel-Paxton smearing, width (Ry)= 0.0019 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 22151 G-vectors FFT dimensions: ( 40, 40, 36) Smooth grid: 7807 G-vectors FFT dimensions: ( 27, 27, 25) Estimated max dynamical RAM per process > 16.47 MB Estimated total dynamical RAM > 395.26 MB The potential is recalculated from file : ./_ph0/WC.save/charge-density negative rho (up, down): 6.721E-02 0.000E+00 Starting wfcs are 17 atomic wfcs Checking if some PAW data can be deallocated... Band Structure Calculation Davidson diagonalization with overlap ethr = 5.56E-11, avg # of iterations = 12.6 total cpu time spent up to now is 70.0 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 20.2697 ev Writing output data file ./_ph0/WC.save/ default bravais-lattice index = 0 lattice parameter (alat) = 5.5247 a.u. unit-cell volume = 142.3047 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 55.0000 Ry charge density cut-off = 440.0000 Ry convergence threshold = 5.0E-15 beta = 0.7000 number of iterations used = 4 Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.52472 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.0000 0.0000 0.0000 ) a(2) = ( -0.5000 0.8660 0.0000 ) a(3) = ( 0.0000 0.0000 0.9744 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.0000 0.5774 0.0000 ) b(2) = ( 0.0000 1.1547 0.0000 ) b(3) = ( 0.0000 0.0000 1.0262 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 W 183.8400 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 C 12.0110 tau( 2) = ( 0.50000 0.28868 0.48722 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 0.3848334 ) 6 Sym.Ops. (no q -> -q+G ) G cutoff = 340.1833 ( 7385 G-vectors) FFT grid: ( 40, 40, 36) G cutoff = 170.0917 ( 2602 G-vectors) smooth grid: ( 27, 27, 25) number of k points= 3234 Methfessel-Paxton smearing, width (Ry)= 0.0019 PseudoPot. # 1 for W read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/W_pbe_v1.2.uspp.F.UPF MD5 check sum: 9c083fa34c2a2ea0f02f1f893e16e1c8 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 923 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.350 1.350 1.350 1.350 1.350 1.350 1.350 PseudoPot. # 2 for C read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/C.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 5d2aebdfa2cae82b50a7e79e9516da0f Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.1 Shape of augmentation charge: PSQ Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients Mode symmetry, C_3v (3m) point group: Atomic displacements: There are 4 irreducible representations Representation 1 1 modes - To be done Representation 2 1 modes - To be done Representation 3 2 modes - To be done Representation 4 2 modes - To be done Alpha used in Ewald sum = 2.8000 negative rho (up, down): 6.721E-02 0.000E+00 PHONON : 18m50.80s CPU 20m 8.19s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 1216.9 secs av.it.: 10.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.143E-03 iter # 2 total cpu time : 1226.8 secs av.it.: 13.0 thresh= 8.451E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.933E-01 iter # 3 total cpu time : 1236.3 secs av.it.: 12.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.093E-03 iter # 4 total cpu time : 1246.6 secs av.it.: 11.7 thresh= 3.307E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.572E-05 iter # 5 total cpu time : 1256.1 secs av.it.: 12.4 thresh= 3.964E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.122E-07 iter # 6 total cpu time : 1265.3 secs av.it.: 12.0 thresh= 9.012E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.030E-09 iter # 7 total cpu time : 1274.5 secs av.it.: 12.0 thresh= 7.093E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.589E-10 iter # 8 total cpu time : 1284.2 secs av.it.: 11.8 thresh= 1.261E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.551E-12 iter # 9 total cpu time : 1292.7 secs av.it.: 10.9 thresh= 2.559E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.688E-14 iter # 10 total cpu time : 1302.6 secs av.it.: 12.7 thresh= 1.920E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.067E-15 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 1310.1 secs av.it.: 7.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.248E-04 iter # 2 total cpu time : 1320.3 secs av.it.: 12.8 thresh= 3.041E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.963E-02 iter # 3 total cpu time : 1329.0 secs av.it.: 10.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.148E-05 iter # 4 total cpu time : 1338.5 secs av.it.: 12.3 thresh= 4.634E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.932E-06 iter # 5 total cpu time : 1348.5 secs av.it.: 11.9 thresh= 1.983E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.623E-08 iter # 6 total cpu time : 1357.9 secs av.it.: 12.2 thresh= 2.371E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.524E-10 iter # 7 total cpu time : 1367.2 secs av.it.: 12.1 thresh= 2.920E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.533E-10 iter # 8 total cpu time : 1375.8 secs av.it.: 10.7 thresh= 1.880E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.124E-13 iter # 9 total cpu time : 1385.2 secs av.it.: 11.4 thresh= 4.609E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.694E-14 iter # 10 total cpu time : 1394.2 secs av.it.: 11.8 thresh= 1.302E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.603E-15 End of self-consistent calculation Convergence has been achieved Representation # 3 modes # 3 4 Self-consistent Calculation iter # 1 total cpu time : 1407.0 secs av.it.: 6.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.158E-07 iter # 2 total cpu time : 1429.2 secs av.it.: 14.8 thresh= 5.619E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.513E-09 iter # 3 total cpu time : 1451.1 secs av.it.: 14.8 thresh= 8.668E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.157E-10 iter # 4 total cpu time : 1471.0 secs av.it.: 13.7 thresh= 2.271E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.945E-12 iter # 5 total cpu time : 1492.2 secs av.it.: 14.2 thresh= 2.635E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.000E-13 iter # 6 total cpu time : 1512.3 secs av.it.: 13.7 thresh= 6.325E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.408E-15 End of self-consistent calculation Convergence has been achieved Representation # 4 modes # 5 6 Self-consistent Calculation iter # 1 total cpu time : 1527.7 secs av.it.: 8.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.204E-06 iter # 2 total cpu time : 1550.6 secs av.it.: 14.8 thresh= 1.790E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.428E-08 iter # 3 total cpu time : 1572.4 secs av.it.: 15.1 thresh= 2.726E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.222E-09 iter # 4 total cpu time : 1594.0 secs av.it.: 14.9 thresh= 3.496E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.336E-12 iter # 5 total cpu time : 1615.7 secs av.it.: 15.0 thresh= 2.887E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.554E-13 iter # 6 total cpu time : 1637.2 secs av.it.: 14.8 thresh= 5.054E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.751E-15 End of self-consistent calculation Convergence has been achieved Number of q in the star = 2 List of q in the star: 1 0.000000000 0.000000000 0.384833363 2 0.000000000 0.000000000 -0.384833363 Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.384833363 ) ************************************************************************** freq ( 1) = 4.768443 [THz] = 159.058130 [cm-1] freq ( 2) = 4.768443 [THz] = 159.058130 [cm-1] freq ( 3) = 7.789175 [THz] = 259.818902 [cm-1] freq ( 4) = 16.115555 [THz] = 537.557068 [cm-1] freq ( 5) = 16.115555 [THz] = 537.557068 [cm-1] freq ( 6) = 21.569225 [THz] = 719.471902 [cm-1] ************************************************************************** Mode symmetry, C_3v (3m) point group: freq ( 1- 2) = 159.1 [cm-1] --> E L_3 freq ( 3- 3) = 259.8 [cm-1] --> A_1 L_1 freq ( 4- 5) = 537.6 [cm-1] --> E L_3 freq ( 6- 6) = 719.5 [cm-1] --> A_1 L_1 Calculation of q = 0.0000000 0.0000000 -0.5131112 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 308 153 50 7382 2602 470 Max 309 156 51 7385 2603 473 Sum 925 463 151 22151 7807 1413 Using Slab Decomposition Title: default bravais-lattice index = 0 lattice parameter (alat) = 5.5247 a.u. unit-cell volume = 142.3047 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 13 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 440.0000 Ry Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.524717 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.974448 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 0.000000 1.026222 ) PseudoPot. # 1 for W read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/W_pbe_v1.2.uspp.F.UPF MD5 check sum: 9c083fa34c2a2ea0f02f1f893e16e1c8 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 923 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.350 1.350 1.350 1.350 1.350 1.350 1.350 PseudoPot. # 2 for C read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/C.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 5d2aebdfa2cae82b50a7e79e9516da0f Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.1 Shape of augmentation charge: PSQ Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential W 14.00 183.84000 W ( 1.00) C 4.00 12.01100 C ( 1.00) 12 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 W tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 C tau( 2) = ( 0.5000000 0.2886751 0.4872239 ) number of k points= 968 Methfessel-Paxton smearing, width (Ry)= 0.0019 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 22151 G-vectors FFT dimensions: ( 40, 40, 36) Smooth grid: 7807 G-vectors FFT dimensions: ( 27, 27, 25) Estimated max dynamical RAM per process > 16.52 MB Estimated total dynamical RAM > 396.48 MB The potential is recalculated from file : ./_ph0/WC.save/charge-density negative rho (up, down): 6.721E-02 0.000E+00 Starting wfcs are 17 atomic wfcs Checking if some PAW data can be deallocated... Band Structure Calculation Davidson diagonalization with overlap ethr = 5.56E-11, avg # of iterations = 12.5 total cpu time spent up to now is 77.9 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 20.2697 ev Writing output data file ./_ph0/WC.save/ default bravais-lattice index = 0 lattice parameter (alat) = 5.5247 a.u. unit-cell volume = 142.3047 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 55.0000 Ry charge density cut-off = 440.0000 Ry convergence threshold = 5.0E-15 beta = 0.7000 number of iterations used = 4 Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.52472 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.0000 0.0000 0.0000 ) a(2) = ( -0.5000 0.8660 0.0000 ) a(3) = ( 0.0000 0.0000 0.9744 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.0000 0.5774 0.0000 ) b(2) = ( 0.0000 1.1547 0.0000 ) b(3) = ( 0.0000 0.0000 1.0262 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 W 183.8400 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 C 12.0110 tau( 2) = ( 0.50000 0.28868 0.48722 ) Computing dynamical matrix for q = ( 0.0000000 0.0000000 -0.5131112 ) 13 Sym.Ops. (with q -> -q+G ) G cutoff = 340.1833 ( 7385 G-vectors) FFT grid: ( 40, 40, 36) G cutoff = 170.0917 ( 2602 G-vectors) smooth grid: ( 27, 27, 25) number of k points= 968 Methfessel-Paxton smearing, width (Ry)= 0.0019 PseudoPot. # 1 for W read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/W_pbe_v1.2.uspp.F.UPF MD5 check sum: 9c083fa34c2a2ea0f02f1f893e16e1c8 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 923 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.350 1.350 1.350 1.350 1.350 1.350 1.350 PseudoPot. # 2 for C read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/C.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 5d2aebdfa2cae82b50a7e79e9516da0f Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.1 Shape of augmentation charge: PSQ Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients Mode symmetry, D_3h (-62m) point group: Atomic displacements: There are 4 irreducible representations Representation 1 1 modes - To be done Representation 2 2 modes - To be done Representation 3 1 modes - To be done Representation 4 2 modes - To be done Alpha used in Ewald sum = 2.8000 negative rho (up, down): 6.721E-02 0.000E+00 PHONON : 25m46.31s CPU 27m28.94s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 1651.3 secs av.it.: 7.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.108E-04 iter # 2 total cpu time : 1654.7 secs av.it.: 12.5 thresh= 2.027E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.947E-03 iter # 3 total cpu time : 1657.5 secs av.it.: 10.2 thresh= 8.335E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.715E-06 iter # 4 total cpu time : 1660.4 secs av.it.: 11.5 thresh= 1.648E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.984E-08 iter # 5 total cpu time : 1663.4 secs av.it.: 11.2 thresh= 2.826E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.385E-10 iter # 6 total cpu time : 1666.3 secs av.it.: 11.6 thresh= 2.717E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.550E-12 iter # 7 total cpu time : 1669.2 secs av.it.: 11.3 thresh= 1.245E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.188E-15 iter # 8 total cpu time : 1672.1 secs av.it.: 11.5 thresh= 9.049E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.122E-16 End of self-consistent calculation Convergence has been achieved Representation # 2 modes # 2 3 Self-consistent Calculation iter # 1 total cpu time : 1677.0 secs av.it.: 8.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.085E-06 iter # 2 total cpu time : 1684.7 secs av.it.: 14.4 thresh= 1.756E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.485E-08 iter # 3 total cpu time : 1691.6 secs av.it.: 14.7 thresh= 2.546E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.150E-09 iter # 4 total cpu time : 1698.4 secs av.it.: 14.7 thresh= 3.391E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.277E-12 iter # 5 total cpu time : 1705.1 secs av.it.: 14.7 thresh= 2.698E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.666E-14 iter # 6 total cpu time : 1711.5 secs av.it.: 14.1 thresh= 1.915E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.646E-15 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 1714.6 secs av.it.: 10.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.364E-03 iter # 2 total cpu time : 1717.8 secs av.it.: 12.5 thresh= 4.862E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.779E-02 iter # 3 total cpu time : 1721.2 secs av.it.: 11.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.874E-05 iter # 4 total cpu time : 1724.2 secs av.it.: 11.6 thresh= 4.329E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.885E-07 iter # 5 total cpu time : 1727.0 secs av.it.: 11.2 thresh= 5.371E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.280E-09 iter # 6 total cpu time : 1730.1 secs av.it.: 12.3 thresh= 3.578E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.087E-11 iter # 7 total cpu time : 1733.0 secs av.it.: 11.3 thresh= 4.568E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.400E-14 iter # 8 total cpu time : 1735.9 secs av.it.: 11.8 thresh= 1.549E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.326E-16 End of self-consistent calculation Convergence has been achieved Representation # 4 modes # 5 6 Self-consistent Calculation iter # 1 total cpu time : 1740.0 secs av.it.: 6.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.019E-07 iter # 2 total cpu time : 1746.4 secs av.it.: 13.9 thresh= 5.494E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.256E-09 iter # 3 total cpu time : 1752.9 secs av.it.: 13.8 thresh= 7.909E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.730E-10 iter # 4 total cpu time : 1759.1 secs av.it.: 12.0 thresh= 2.175E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.435E-12 iter # 5 total cpu time : 1764.9 secs av.it.: 12.1 thresh= 1.853E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.647E-14 iter # 6 total cpu time : 1770.8 secs av.it.: 12.5 thresh= 1.627E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.052E-17 End of self-consistent calculation Convergence has been achieved Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 -0.513111151 Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 -0.513111151 ) ************************************************************************** freq ( 1) = 5.162168 [THz] = 172.191386 [cm-1] freq ( 2) = 5.162168 [THz] = 172.191386 [cm-1] freq ( 3) = 8.221556 [THz] = 274.241586 [cm-1] freq ( 4) = 15.622623 [THz] = 521.114608 [cm-1] freq ( 5) = 15.622623 [THz] = 521.114608 [cm-1] freq ( 6) = 21.808338 [THz] = 727.447838 [cm-1] ************************************************************************** Mode symmetry, D_3h (-62m) point group: freq ( 1- 2) = 172.2 [cm-1] --> E' freq ( 3- 3) = 274.2 [cm-1] --> A''2 freq ( 4- 5) = 521.1 [cm-1] --> E'' freq ( 6- 6) = 727.4 [cm-1] --> A'_1 Calculation of q = 0.0000000 0.1649572 0.0000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 308 153 50 7383 2602 498 Max 309 156 51 7384 2603 501 Sum 925 463 151 22151 7807 1497 Using Slab Decomposition Title: default bravais-lattice index = 0 lattice parameter (alat) = 5.5247 a.u. unit-cell volume = 142.3047 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 13 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 440.0000 Ry Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.524717 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.974448 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 0.000000 1.026222 ) PseudoPot. # 1 for W read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/W_pbe_v1.2.uspp.F.UPF MD5 check sum: 9c083fa34c2a2ea0f02f1f893e16e1c8 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 923 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.350 1.350 1.350 1.350 1.350 1.350 1.350 PseudoPot. # 2 for C read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/C.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 5d2aebdfa2cae82b50a7e79e9516da0f Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.1 Shape of augmentation charge: PSQ Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential W 14.00 183.84000 W ( 1.00) C 4.00 12.01100 C ( 1.00) 12 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 W tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 C tau( 2) = ( 0.5000000 0.2886751 0.4872239 ) number of k points= 4620 Methfessel-Paxton smearing, width (Ry)= 0.0019 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 22151 G-vectors FFT dimensions: ( 40, 40, 36) Smooth grid: 7807 G-vectors FFT dimensions: ( 27, 27, 25) Estimated max dynamical RAM per process > 16.37 MB Estimated total dynamical RAM > 392.89 MB The potential is recalculated from file : ./_ph0/WC.save/charge-density negative rho (up, down): 6.721E-02 0.000E+00 Starting wfcs are 17 atomic wfcs Checking if some PAW data can be deallocated... Band Structure Calculation Davidson diagonalization with overlap ethr = 5.56E-11, avg # of iterations = 12.6 total cpu time spent up to now is 111.1 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 20.2697 ev Writing output data file ./_ph0/WC.save/ default bravais-lattice index = 0 lattice parameter (alat) = 5.5247 a.u. unit-cell volume = 142.3047 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 55.0000 Ry charge density cut-off = 440.0000 Ry convergence threshold = 5.0E-15 beta = 0.7000 number of iterations used = 4 Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.52472 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.0000 0.0000 0.0000 ) a(2) = ( -0.5000 0.8660 0.0000 ) a(3) = ( 0.0000 0.0000 0.9744 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.0000 0.5774 0.0000 ) b(2) = ( 0.0000 1.1547 0.0000 ) b(3) = ( 0.0000 0.0000 1.0262 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 W 183.8400 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 C 12.0110 tau( 2) = ( 0.50000 0.28868 0.48722 ) Computing dynamical matrix for q = ( 0.0000000 0.1649572 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 340.1833 ( 7384 G-vectors) FFT grid: ( 40, 40, 36) G cutoff = 170.0917 ( 2602 G-vectors) smooth grid: ( 27, 27, 25) number of k points= 4620 Methfessel-Paxton smearing, width (Ry)= 0.0019 PseudoPot. # 1 for W read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/W_pbe_v1.2.uspp.F.UPF MD5 check sum: 9c083fa34c2a2ea0f02f1f893e16e1c8 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 923 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.350 1.350 1.350 1.350 1.350 1.350 1.350 PseudoPot. # 2 for C read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/C.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 5d2aebdfa2cae82b50a7e79e9516da0f Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.1 Shape of augmentation charge: PSQ Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients Mode symmetry, C_2v (mm2) point group: Atomic displacements: There are 6 irreducible representations Representation 1 1 modes - To be done Representation 2 1 modes - To be done Representation 3 1 modes - To be done Representation 4 1 modes - To be done Representation 5 1 modes - To be done Representation 6 1 modes - To be done Alpha used in Ewald sum = 2.8000 negative rho (up, down): 6.721E-02 0.000E+00 PHONON : 28m17.01s CPU 30m11.31s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 1823.9 secs av.it.: 11.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.990E-01 iter # 2 total cpu time : 1838.6 secs av.it.: 14.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.603E+02 iter # 3 total cpu time : 1855.2 secs av.it.: 14.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.572E-03 iter # 4 total cpu time : 1866.9 secs av.it.: 10.5 thresh= 3.965E-03 alpha_mix = 0.700 |ddv_scf|^2 = 4.902E-04 iter # 5 total cpu time : 1878.1 secs av.it.: 10.3 thresh= 2.214E-03 alpha_mix = 0.700 |ddv_scf|^2 = 8.317E-07 iter # 6 total cpu time : 1891.3 secs av.it.: 12.0 thresh= 9.120E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.218E-06 iter # 7 total cpu time : 1899.6 secs av.it.: 6.6 thresh= 1.104E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.536E-09 iter # 8 total cpu time : 1912.5 secs av.it.: 12.3 thresh= 6.735E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.304E-10 iter # 9 total cpu time : 1925.1 secs av.it.: 11.4 thresh= 1.818E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.670E-11 iter # 10 total cpu time : 1935.9 secs av.it.: 9.6 thresh= 6.834E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.278E-12 iter # 11 total cpu time : 1947.3 secs av.it.: 10.5 thresh= 2.297E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.555E-12 iter # 12 total cpu time : 1958.1 secs av.it.: 9.6 thresh= 1.247E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.918E-15 iter # 13 total cpu time : 1971.9 secs av.it.: 13.4 thresh= 9.444E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.625E-14 iter # 14 total cpu time : 1984.5 secs av.it.: 11.4 thresh= 1.620E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.289E-15 iter # 15 total cpu time : 1996.9 secs av.it.: 11.3 thresh= 8.537E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.075E-16 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 2007.5 secs av.it.: 8.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.173E-02 iter # 2 total cpu time : 2021.4 secs av.it.: 13.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.343E+01 iter # 3 total cpu time : 2035.8 secs av.it.: 13.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.272E-05 iter # 4 total cpu time : 2046.5 secs av.it.: 9.6 thresh= 9.095E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.316E-07 iter # 5 total cpu time : 2059.6 secs av.it.: 12.5 thresh= 9.652E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.068E-06 iter # 6 total cpu time : 2069.8 secs av.it.: 8.8 thresh= 1.033E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.130E-06 iter # 7 total cpu time : 2079.3 secs av.it.: 8.0 thresh= 1.459E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.051E-09 iter # 8 total cpu time : 2091.8 secs av.it.: 11.8 thresh= 4.529E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.421E-10 iter # 9 total cpu time : 2103.8 secs av.it.: 11.0 thresh= 2.103E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.879E-11 iter # 10 total cpu time : 2116.4 secs av.it.: 11.6 thresh= 4.335E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.482E-12 iter # 11 total cpu time : 2128.6 secs av.it.: 11.4 thresh= 1.866E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.107E-13 iter # 12 total cpu time : 2141.4 secs av.it.: 11.9 thresh= 3.327E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.584E-13 iter # 13 total cpu time : 2152.9 secs av.it.: 10.4 thresh= 3.980E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.846E-14 iter # 14 total cpu time : 2164.8 secs av.it.: 11.1 thresh= 2.201E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.182E-15 iter # 15 total cpu time : 2177.2 secs av.it.: 11.2 thresh= 7.198E-09 alpha_mix = 0.700 |ddv_scf|^2 = 8.541E-16 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 2186.0 secs av.it.: 6.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.836E-06 iter # 2 total cpu time : 2200.6 secs av.it.: 13.3 thresh= 1.355E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.870E-08 iter # 3 total cpu time : 2215.5 secs av.it.: 13.5 thresh= 3.142E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.138E-09 iter # 4 total cpu time : 2228.8 secs av.it.: 12.3 thresh= 5.602E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.735E-11 iter # 5 total cpu time : 2242.2 secs av.it.: 12.4 thresh= 9.346E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.309E-12 iter # 6 total cpu time : 2254.5 secs av.it.: 11.4 thresh= 1.520E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.260E-14 iter # 7 total cpu time : 2267.4 secs av.it.: 11.9 thresh= 1.503E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.318E-17 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 2279.0 secs av.it.: 8.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.845E-05 iter # 2 total cpu time : 2293.1 secs av.it.: 13.2 thresh= 4.295E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.983E-07 iter # 3 total cpu time : 2307.4 secs av.it.: 13.5 thresh= 9.992E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.569E-09 iter # 4 total cpu time : 2321.9 secs av.it.: 13.6 thresh= 8.700E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.153E-11 iter # 5 total cpu time : 2336.1 secs av.it.: 13.6 thresh= 9.567E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.493E-12 iter # 6 total cpu time : 2350.5 secs av.it.: 13.1 thresh= 1.579E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.058E-14 iter # 7 total cpu time : 2364.1 secs av.it.: 12.5 thresh= 1.749E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.312E-15 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 2375.1 secs av.it.: 8.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.411E-05 iter # 2 total cpu time : 2389.0 secs av.it.: 13.2 thresh= 4.910E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.183E-06 iter # 3 total cpu time : 2403.2 secs av.it.: 13.2 thresh= 1.477E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.131E-09 iter # 4 total cpu time : 2417.4 secs av.it.: 13.4 thresh= 9.017E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.308E-11 iter # 5 total cpu time : 2431.3 secs av.it.: 13.2 thresh= 7.942E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.872E-12 iter # 6 total cpu time : 2444.9 secs av.it.: 12.8 thresh= 1.368E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.713E-14 iter # 7 total cpu time : 2458.5 secs av.it.: 12.7 thresh= 1.309E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.582E-16 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 2467.5 secs av.it.: 6.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.548E-06 iter # 2 total cpu time : 2481.0 secs av.it.: 13.0 thresh= 1.596E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.225E-07 iter # 3 total cpu time : 2495.3 secs av.it.: 13.1 thresh= 4.717E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.630E-09 iter # 4 total cpu time : 2508.4 secs av.it.: 12.0 thresh= 6.025E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.513E-11 iter # 5 total cpu time : 2521.0 secs av.it.: 11.8 thresh= 9.753E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.079E-12 iter # 6 total cpu time : 2532.8 secs av.it.: 10.8 thresh= 1.442E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.222E-15 End of self-consistent calculation Convergence has been achieved Number of q in the star = 3 List of q in the star: 1 0.000000000 0.164957220 0.000000000 2 0.142857143 -0.082478610 0.000000000 3 -0.142857143 -0.082478610 0.000000000 In addition there is the -q list: 1 0.000000000 -0.164957220 0.000000000 2 -0.142857143 0.082478610 0.000000000 3 0.142857143 0.082478610 0.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.164957220 0.000000000 ) ************************************************************************** freq ( 1) = 2.270541 [THz] = 75.737097 [cm-1] freq ( 2) = 2.324394 [THz] = 77.533449 [cm-1] freq ( 3) = 3.720951 [THz] = 124.117572 [cm-1] freq ( 4) = 17.294003 [THz] = 576.865840 [cm-1] freq ( 5) = 18.192117 [THz] = 606.823719 [cm-1] freq ( 6) = 18.900545 [THz] = 630.454328 [cm-1] ************************************************************************** Mode symmetry, C_2v (mm2) point group: freq ( 1- 1) = 75.7 [cm-1] --> B_1 D_3 S_3 freq ( 2- 2) = 77.5 [cm-1] --> B_2 D_4 S_4 freq ( 3- 3) = 124.1 [cm-1] --> A_1 D_1 S_1 freq ( 4- 4) = 576.9 [cm-1] --> B_2 D_4 S_4 freq ( 5- 5) = 606.8 [cm-1] --> B_1 D_3 S_3 freq ( 6- 6) = 630.5 [cm-1] --> A_1 D_1 S_1 Calculation of q = 0.0000000 0.1649572 0.1282778 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 308 153 50 7383 2602 506 Max 309 156 51 7384 2603 509 Sum 925 463 151 22151 7807 1521 Using Slab Decomposition Title: default bravais-lattice index = 0 lattice parameter (alat) = 5.5247 a.u. unit-cell volume = 142.3047 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 13 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 440.0000 Ry Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.524717 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.974448 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 0.000000 1.026222 ) PseudoPot. # 1 for W read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/W_pbe_v1.2.uspp.F.UPF MD5 check sum: 9c083fa34c2a2ea0f02f1f893e16e1c8 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 923 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.350 1.350 1.350 1.350 1.350 1.350 1.350 PseudoPot. # 2 for C read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/C.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 5d2aebdfa2cae82b50a7e79e9516da0f Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.1 Shape of augmentation charge: PSQ Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential W 14.00 183.84000 W ( 1.00) C 4.00 12.01100 C ( 1.00) 12 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 W tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 C tau( 2) = ( 0.5000000 0.2886751 0.4872239 ) number of k points= 8820 Methfessel-Paxton smearing, width (Ry)= 0.0019 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 22151 G-vectors FFT dimensions: ( 40, 40, 36) Smooth grid: 7807 G-vectors FFT dimensions: ( 27, 27, 25) Estimated max dynamical RAM per process > 16.39 MB Estimated total dynamical RAM > 393.42 MB The potential is recalculated from file : ./_ph0/WC.save/charge-density negative rho (up, down): 6.721E-02 0.000E+00 Starting wfcs are 17 atomic wfcs Checking if some PAW data can be deallocated... Band Structure Calculation Davidson diagonalization with overlap ethr = 5.56E-11, avg # of iterations = 12.7 total cpu time spent up to now is 178.1 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 20.2697 ev Writing output data file ./_ph0/WC.save/ default bravais-lattice index = 0 lattice parameter (alat) = 5.5247 a.u. unit-cell volume = 142.3047 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 55.0000 Ry charge density cut-off = 440.0000 Ry convergence threshold = 5.0E-15 beta = 0.7000 number of iterations used = 4 Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.52472 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.0000 0.0000 0.0000 ) a(2) = ( -0.5000 0.8660 0.0000 ) a(3) = ( 0.0000 0.0000 0.9744 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.0000 0.5774 0.0000 ) b(2) = ( 0.0000 1.1547 0.0000 ) b(3) = ( 0.0000 0.0000 1.0262 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 W 183.8400 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 C 12.0110 tau( 2) = ( 0.50000 0.28868 0.48722 ) Computing dynamical matrix for q = ( 0.0000000 0.1649572 0.1282778 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 340.1833 ( 7384 G-vectors) FFT grid: ( 40, 40, 36) G cutoff = 170.0917 ( 2602 G-vectors) smooth grid: ( 27, 27, 25) number of k points= 8820 Methfessel-Paxton smearing, width (Ry)= 0.0019 PseudoPot. # 1 for W read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/W_pbe_v1.2.uspp.F.UPF MD5 check sum: 9c083fa34c2a2ea0f02f1f893e16e1c8 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 923 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.350 1.350 1.350 1.350 1.350 1.350 1.350 PseudoPot. # 2 for C read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/C.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 5d2aebdfa2cae82b50a7e79e9516da0f Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.1 Shape of augmentation charge: PSQ Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients Mode symmetry, C_s (m) point group: Atomic displacements: There are 6 irreducible representations Representation 1 1 modes - To be done Representation 2 1 modes - To be done Representation 3 1 modes - To be done Representation 4 1 modes - To be done Representation 5 1 modes - To be done Representation 6 1 modes - To be done Alpha used in Ewald sum = 2.8000 negative rho (up, down): 6.721E-02 0.000E+00 PHONON : 40m53.23s CPU 43m32.25s WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 2636.9 secs av.it.: 11.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.036E-02 iter # 2 total cpu time : 2666.2 secs av.it.: 13.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.521E+00 iter # 3 total cpu time : 2695.3 secs av.it.: 13.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.551E-04 iter # 4 total cpu time : 2720.1 secs av.it.: 12.0 thresh= 2.133E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.654E-04 iter # 5 total cpu time : 2742.9 secs av.it.: 11.2 thresh= 1.911E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.549E-07 iter # 6 total cpu time : 2770.1 secs av.it.: 13.5 thresh= 5.049E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.421E-08 iter # 7 total cpu time : 2795.1 secs av.it.: 12.2 thresh= 1.192E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.675E-07 iter # 8 total cpu time : 2813.7 secs av.it.: 8.7 thresh= 6.062E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.787E-10 iter # 9 total cpu time : 2840.2 secs av.it.: 13.1 thresh= 1.337E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.888E-11 iter # 10 total cpu time : 2866.7 secs av.it.: 13.2 thresh= 4.345E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.708E-11 iter # 11 total cpu time : 2888.8 secs av.it.: 10.6 thresh= 6.089E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.966E-12 iter # 12 total cpu time : 2911.6 secs av.it.: 11.1 thresh= 2.443E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.126E-13 iter # 13 total cpu time : 2936.9 secs av.it.: 12.4 thresh= 3.356E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.905E-14 iter # 14 total cpu time : 2958.9 secs av.it.: 10.6 thresh= 2.430E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.871E-16 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 2978.0 secs av.it.: 7.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.482E-03 iter # 2 total cpu time : 3007.1 secs av.it.: 12.7 thresh= 8.051E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.042E+00 iter # 3 total cpu time : 3032.6 secs av.it.: 12.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.749E-06 iter # 4 total cpu time : 3060.5 secs av.it.: 13.9 thresh= 1.323E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.196E-05 iter # 5 total cpu time : 3083.9 secs av.it.: 11.4 thresh= 3.458E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.104E-07 iter # 6 total cpu time : 3109.1 secs av.it.: 12.4 thresh= 3.323E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.687E-08 iter # 7 total cpu time : 3127.8 secs av.it.: 8.3 thresh= 3.112E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.290E-09 iter # 8 total cpu time : 3150.4 secs av.it.: 11.0 thresh= 6.550E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.577E-11 iter # 9 total cpu time : 3177.9 secs av.it.: 13.6 thresh= 8.110E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.295E-11 iter # 10 total cpu time : 3204.5 secs av.it.: 13.4 thresh= 4.791E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.764E-11 iter # 11 total cpu time : 3225.6 secs av.it.: 10.1 thresh= 6.902E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.304E-12 iter # 12 total cpu time : 3250.4 secs av.it.: 11.7 thresh= 2.303E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.126E-13 iter # 13 total cpu time : 3277.7 secs av.it.: 13.5 thresh= 4.611E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.266E-11 iter # 14 total cpu time : 3296.7 secs av.it.: 8.6 thresh= 3.558E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.845E-15 iter # 15 total cpu time : 3323.9 secs av.it.: 13.3 thresh= 9.405E-09 alpha_mix = 0.700 |ddv_scf|^2 = 8.333E-15 iter # 16 total cpu time : 3347.6 secs av.it.: 11.5 thresh= 9.129E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.493E-15 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 3372.7 secs av.it.: 11.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.017E-02 iter # 2 total cpu time : 3402.4 secs av.it.: 14.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.432E+01 iter # 3 total cpu time : 3430.7 secs av.it.: 14.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.372E-04 iter # 4 total cpu time : 3455.6 secs av.it.: 12.0 thresh= 1.540E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.434E-04 iter # 5 total cpu time : 3478.4 secs av.it.: 11.3 thresh= 1.198E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.283E-07 iter # 6 total cpu time : 3505.6 secs av.it.: 13.5 thresh= 3.582E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.321E-08 iter # 7 total cpu time : 3528.9 secs av.it.: 10.6 thresh= 2.079E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.137E-07 iter # 8 total cpu time : 3549.0 secs av.it.: 9.5 thresh= 3.371E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.051E-11 iter # 9 total cpu time : 3577.4 secs av.it.: 13.6 thresh= 9.514E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.274E-11 iter # 10 total cpu time : 3603.7 secs av.it.: 12.4 thresh= 5.722E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.551E-12 iter # 11 total cpu time : 3627.8 secs av.it.: 11.3 thresh= 2.924E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.010E-12 iter # 12 total cpu time : 3649.4 secs av.it.: 10.6 thresh= 2.451E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.639E-13 iter # 13 total cpu time : 3673.7 secs av.it.: 11.0 thresh= 4.049E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.783E-15 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 3692.5 secs av.it.: 8.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.039E-03 iter # 2 total cpu time : 3720.1 secs av.it.: 12.8 thresh= 8.390E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.120E+00 iter # 3 total cpu time : 3745.9 secs av.it.: 12.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.338E-05 iter # 4 total cpu time : 3769.5 secs av.it.: 11.3 thresh= 3.658E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.453E-07 iter # 5 total cpu time : 3795.8 secs av.it.: 13.2 thresh= 5.877E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.020E-07 iter # 6 total cpu time : 3819.7 secs av.it.: 11.2 thresh= 5.496E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.715E-07 iter # 7 total cpu time : 3839.3 secs av.it.: 8.9 thresh= 4.141E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.327E-09 iter # 8 total cpu time : 3864.1 secs av.it.: 12.1 thresh= 3.643E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.787E-11 iter # 9 total cpu time : 3891.3 secs av.it.: 13.5 thresh= 6.154E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.294E-12 iter # 10 total cpu time : 3917.7 secs av.it.: 13.2 thresh= 2.701E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.007E-12 iter # 11 total cpu time : 3943.6 secs av.it.: 12.7 thresh= 1.734E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.326E-12 iter # 12 total cpu time : 3968.4 secs av.it.: 12.1 thresh= 1.824E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.992E-12 iter # 13 total cpu time : 3989.8 secs av.it.: 10.2 thresh= 2.448E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.702E-14 iter # 14 total cpu time : 4017.0 secs av.it.: 13.4 thresh= 1.305E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.371E-15 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 4033.7 secs av.it.: 6.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.758E-06 iter # 2 total cpu time : 4062.6 secs av.it.: 13.5 thresh= 1.326E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.712E-08 iter # 3 total cpu time : 4090.6 secs av.it.: 13.7 thresh= 2.952E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.034E-09 iter # 4 total cpu time : 4116.6 secs av.it.: 12.5 thresh= 5.508E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.473E-11 iter # 5 total cpu time : 4142.5 secs av.it.: 12.6 thresh= 9.205E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.258E-12 iter # 6 total cpu time : 4166.7 secs av.it.: 11.6 thresh= 1.503E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.901E-14 iter # 7 total cpu time : 4192.3 secs av.it.: 12.3 thresh= 1.379E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.361E-17 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 4213.6 secs av.it.: 9.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.771E-05 iter # 2 total cpu time : 4242.5 secs av.it.: 13.4 thresh= 4.208E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.865E-07 iter # 3 total cpu time : 4270.7 secs av.it.: 13.8 thresh= 9.415E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.233E-09 iter # 4 total cpu time : 4298.7 secs av.it.: 13.7 thresh= 8.505E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.563E-11 iter # 5 total cpu time : 4326.4 secs av.it.: 13.8 thresh= 9.254E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.431E-12 iter # 6 total cpu time : 4353.6 secs av.it.: 13.4 thresh= 1.559E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.993E-14 iter # 7 total cpu time : 4379.7 secs av.it.: 12.8 thresh= 1.730E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.232E-15 End of self-consistent calculation Convergence has been achieved Number of q in the star = 6 List of q in the star: 1 0.000000000 0.164957220 0.128277788 2 0.000000000 0.164957220 -0.128277788 3 0.142857143 -0.082478610 0.128277788 4 -0.142857143 -0.082478610 0.128277788 5 0.142857143 -0.082478610 -0.128277788 6 -0.142857143 -0.082478610 -0.128277788 In addition there is the -q list: 1 0.000000000 -0.164957220 -0.128277788 2 0.000000000 -0.164957220 0.128277788 3 -0.142857143 0.082478610 -0.128277788 4 0.142857143 0.082478610 -0.128277788 5 -0.142857143 0.082478610 0.128277788 6 0.142857143 0.082478610 0.128277788 Diagonalizing the dynamical matrix q = ( 0.000000000 0.164957220 0.128277788 ) ************************************************************************** freq ( 1) = 2.883585 [THz] = 96.186039 [cm-1] freq ( 2) = 3.181472 [THz] = 106.122467 [cm-1] freq ( 3) = 4.587585 [THz] = 153.025358 [cm-1] freq ( 4) = 17.842845 [THz] = 595.173240 [cm-1] freq ( 5) = 18.226183 [THz] = 607.960012 [cm-1] freq ( 6) = 18.974546 [THz] = 632.922723 [cm-1] ************************************************************************** Mode symmetry, C_s (m) point group: freq ( 1- 1) = 96.2 [cm-1] --> A'' freq ( 2- 2) = 106.1 [cm-1] --> A' freq ( 3- 3) = 153.0 [cm-1] --> A' freq ( 4- 4) = 595.2 [cm-1] --> A'' freq ( 5- 5) = 608.0 [cm-1] --> A' freq ( 6- 6) = 632.9 [cm-1] --> A' Calculation of q = 0.0000000 0.1649572 0.2565556 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 308 153 53 7382 2602 519 Max 309 156 55 7385 2603 519 Sum 925 463 163 22151 7807 1557 Using Slab Decomposition Title: default bravais-lattice index = 0 lattice parameter (alat) = 5.5247 a.u. unit-cell volume = 142.3047 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 13 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 440.0000 Ry Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.524717 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.974448 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 0.000000 1.026222 ) PseudoPot. # 1 for W read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/W_pbe_v1.2.uspp.F.UPF MD5 check sum: 9c083fa34c2a2ea0f02f1f893e16e1c8 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 923 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.350 1.350 1.350 1.350 1.350 1.350 1.350 PseudoPot. # 2 for C read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/C.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 5d2aebdfa2cae82b50a7e79e9516da0f Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.1 Shape of augmentation charge: PSQ Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential W 14.00 183.84000 W ( 1.00) C 4.00 12.01100 C ( 1.00) 12 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 W tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 C tau( 2) = ( 0.5000000 0.2886751 0.4872239 ) number of k points= 8820 Methfessel-Paxton smearing, width (Ry)= 0.0019 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 22151 G-vectors FFT dimensions: ( 40, 40, 36) Smooth grid: 7807 G-vectors FFT dimensions: ( 27, 27, 25) Estimated max dynamical RAM per process > 16.43 MB Estimated total dynamical RAM > 394.43 MB The potential is recalculated from file : ./_ph0/WC.save/charge-density negative rho (up, down): 6.721E-02 0.000E+00 Starting wfcs are 17 atomic wfcs Checking if some PAW data can be deallocated... Band Structure Calculation Davidson diagonalization with overlap ethr = 5.56E-11, avg # of iterations = 12.7 total cpu time spent up to now is 241.0 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 20.2697 ev Writing output data file ./_ph0/WC.save/ default bravais-lattice index = 0 lattice parameter (alat) = 5.5247 a.u. unit-cell volume = 142.3047 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 55.0000 Ry charge density cut-off = 440.0000 Ry convergence threshold = 5.0E-15 beta = 0.7000 number of iterations used = 4 Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.52472 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.0000 0.0000 0.0000 ) a(2) = ( -0.5000 0.8660 0.0000 ) a(3) = ( 0.0000 0.0000 0.9744 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.0000 0.5774 0.0000 ) b(2) = ( 0.0000 1.1547 0.0000 ) b(3) = ( 0.0000 0.0000 1.0262 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 W 183.8400 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 C 12.0110 tau( 2) = ( 0.50000 0.28868 0.48722 ) Computing dynamical matrix for q = ( 0.0000000 0.1649572 0.2565556 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 340.1833 ( 7385 G-vectors) FFT grid: ( 40, 40, 36) G cutoff = 170.0917 ( 2602 G-vectors) smooth grid: ( 27, 27, 25) number of k points= 8820 Methfessel-Paxton smearing, width (Ry)= 0.0019 PseudoPot. # 1 for W read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/W_pbe_v1.2.uspp.F.UPF MD5 check sum: 9c083fa34c2a2ea0f02f1f893e16e1c8 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 923 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.350 1.350 1.350 1.350 1.350 1.350 1.350 PseudoPot. # 2 for C read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/C.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 5d2aebdfa2cae82b50a7e79e9516da0f Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.1 Shape of augmentation charge: PSQ Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients Mode symmetry, C_s (m) point group: Atomic displacements: There are 6 irreducible representations Representation 1 1 modes - To be done Representation 2 1 modes - To be done Representation 3 1 modes - To be done Representation 4 1 modes - To be done Representation 5 1 modes - To be done Representation 6 1 modes - To be done Alpha used in Ewald sum = 2.8000 negative rho (up, down): 6.721E-02 0.000E+00 PHONON : 1h10m CPU 1h14m WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 4484.8 secs av.it.: 11.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.774E-02 iter # 2 total cpu time : 4511.9 secs av.it.: 13.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.028E+00 iter # 3 total cpu time : 4539.9 secs av.it.: 13.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.284E-04 iter # 4 total cpu time : 4566.5 secs av.it.: 12.8 thresh= 2.070E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.247E-04 iter # 5 total cpu time : 4592.2 secs av.it.: 12.4 thresh= 1.117E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.225E-07 iter # 6 total cpu time : 4619.0 secs av.it.: 13.4 thresh= 7.228E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.233E-09 iter # 7 total cpu time : 4644.9 secs av.it.: 12.4 thresh= 7.895E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.212E-09 iter # 8 total cpu time : 4668.9 secs av.it.: 11.3 thresh= 9.062E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.752E-09 iter # 9 total cpu time : 4692.8 secs av.it.: 11.3 thresh= 5.246E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.384E-11 iter # 10 total cpu time : 4717.0 secs av.it.: 11.8 thresh= 7.338E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.986E-12 iter # 11 total cpu time : 4742.8 secs av.it.: 12.2 thresh= 1.409E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.428E-13 iter # 12 total cpu time : 4768.6 secs av.it.: 12.5 thresh= 6.654E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.105E-13 iter # 13 total cpu time : 4793.5 secs av.it.: 12.0 thresh= 3.324E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.064E-14 iter # 14 total cpu time : 4819.5 secs av.it.: 12.5 thresh= 1.032E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.648E-15 iter # 15 total cpu time : 4844.2 secs av.it.: 11.8 thresh= 8.745E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.059E-16 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 4864.0 secs av.it.: 8.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.023E-03 iter # 2 total cpu time : 4892.5 secs av.it.: 13.3 thresh= 4.498E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.241E-01 iter # 3 total cpu time : 4917.9 secs av.it.: 12.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.886E-06 iter # 4 total cpu time : 4946.0 secs av.it.: 13.9 thresh= 2.210E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.089E-05 iter # 5 total cpu time : 4971.4 secs av.it.: 12.3 thresh= 3.300E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.024E-08 iter # 6 total cpu time : 4998.4 secs av.it.: 13.1 thresh= 2.650E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.096E-10 iter # 7 total cpu time : 5024.1 secs av.it.: 12.7 thresh= 2.664E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.496E-09 iter # 8 total cpu time : 5049.2 secs av.it.: 11.9 thresh= 3.868E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.637E-09 iter # 9 total cpu time : 5071.9 secs av.it.: 10.7 thresh= 5.135E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.071E-11 iter # 10 total cpu time : 5095.5 secs av.it.: 11.3 thresh= 9.524E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.030E-11 iter # 11 total cpu time : 5120.4 secs av.it.: 12.1 thresh= 3.210E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.627E-12 iter # 12 total cpu time : 5146.8 secs av.it.: 12.9 thresh= 1.276E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.241E-13 iter # 13 total cpu time : 5173.8 secs av.it.: 13.3 thresh= 3.522E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.728E-15 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 5198.7 secs av.it.: 10.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.776E-03 iter # 2 total cpu time : 5227.8 secs av.it.: 13.4 thresh= 8.232E-03 alpha_mix = 0.700 |ddv_scf|^2 = 4.030E-01 iter # 3 total cpu time : 5254.3 secs av.it.: 12.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.400E-05 iter # 4 total cpu time : 5280.5 secs av.it.: 12.9 thresh= 5.831E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.058E-05 iter # 5 total cpu time : 5305.7 secs av.it.: 12.4 thresh= 3.252E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.469E-07 iter # 6 total cpu time : 5333.0 secs av.it.: 13.2 thresh= 4.969E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.202E-09 iter # 7 total cpu time : 5359.2 secs av.it.: 12.6 thresh= 7.212E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.438E-09 iter # 8 total cpu time : 5384.7 secs av.it.: 12.3 thresh= 3.792E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.920E-09 iter # 9 total cpu time : 5408.6 secs av.it.: 11.0 thresh= 8.900E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.619E-11 iter # 10 total cpu time : 5433.6 secs av.it.: 12.3 thresh= 6.016E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.378E-12 iter # 11 total cpu time : 5462.0 secs av.it.: 13.4 thresh= 1.174E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.748E-12 iter # 12 total cpu time : 5487.7 secs av.it.: 11.9 thresh= 1.322E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.398E-14 iter # 13 total cpu time : 5513.0 secs av.it.: 12.2 thresh= 1.843E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.416E-16 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 5531.2 secs av.it.: 7.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.858E-04 iter # 2 total cpu time : 5560.0 secs av.it.: 13.4 thresh= 2.204E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.863E-02 iter # 3 total cpu time : 5583.2 secs av.it.: 10.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.585E-06 iter # 4 total cpu time : 5609.1 secs av.it.: 12.9 thresh= 2.141E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.425E-06 iter # 5 total cpu time : 5634.6 secs av.it.: 12.4 thresh= 1.194E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.972E-08 iter # 6 total cpu time : 5661.9 secs av.it.: 13.4 thresh= 1.724E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.732E-10 iter # 7 total cpu time : 5689.1 secs av.it.: 13.3 thresh= 2.595E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.677E-10 iter # 8 total cpu time : 5714.1 secs av.it.: 12.1 thresh= 2.383E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.568E-09 iter # 9 total cpu time : 5736.6 secs av.it.: 10.7 thresh= 5.067E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.620E-11 iter # 10 total cpu time : 5760.0 secs av.it.: 11.2 thresh= 8.137E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.536E-12 iter # 11 total cpu time : 5784.9 secs av.it.: 12.0 thresh= 1.592E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.792E-13 iter # 12 total cpu time : 5811.9 secs av.it.: 13.3 thresh= 4.233E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.168E-14 iter # 13 total cpu time : 5837.6 secs av.it.: 12.7 thresh= 2.858E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.959E-15 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 5854.5 secs av.it.: 6.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.575E-06 iter # 2 total cpu time : 5886.3 secs av.it.: 13.4 thresh= 1.255E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.123E-08 iter # 3 total cpu time : 5914.5 secs av.it.: 13.8 thresh= 2.474E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.729E-09 iter # 4 total cpu time : 5940.3 secs av.it.: 12.6 thresh= 5.224E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.514E-11 iter # 5 total cpu time : 5966.6 secs av.it.: 12.8 thresh= 8.669E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.160E-12 iter # 6 total cpu time : 5991.0 secs av.it.: 11.6 thresh= 1.470E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.091E-14 iter # 7 total cpu time : 6017.8 secs av.it.: 12.8 thresh= 1.045E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.347E-17 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 6038.6 secs av.it.: 8.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.596E-05 iter # 2 total cpu time : 6067.8 secs av.it.: 13.5 thresh= 3.996E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.424E-07 iter # 3 total cpu time : 6096.0 secs av.it.: 13.8 thresh= 8.015E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.399E-09 iter # 4 total cpu time : 6124.2 secs av.it.: 13.7 thresh= 8.000E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.982E-11 iter # 5 total cpu time : 6152.4 secs av.it.: 13.8 thresh= 8.356E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.245E-12 iter # 6 total cpu time : 6180.4 secs av.it.: 13.5 thresh= 1.498E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.600E-14 iter # 7 total cpu time : 6206.9 secs av.it.: 13.0 thresh= 1.612E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.084E-15 End of self-consistent calculation Convergence has been achieved Number of q in the star = 6 List of q in the star: 1 0.000000000 0.164957220 0.256555576 2 0.000000000 0.164957220 -0.256555576 3 0.142857143 -0.082478610 0.256555576 4 -0.142857143 -0.082478610 0.256555576 5 0.142857143 -0.082478610 -0.256555576 6 -0.142857143 -0.082478610 -0.256555576 In addition there is the -q list: 1 0.000000000 -0.164957220 -0.256555576 2 0.000000000 -0.164957220 0.256555576 3 -0.142857143 0.082478610 -0.256555576 4 0.142857143 0.082478610 -0.256555576 5 -0.142857143 0.082478610 0.256555576 6 0.142857143 0.082478610 0.256555576 Diagonalizing the dynamical matrix q = ( 0.000000000 0.164957220 0.256555576 ) ************************************************************************** freq ( 1) = 4.136100 [THz] = 137.965461 [cm-1] freq ( 2) = 4.349510 [THz] = 145.084045 [cm-1] freq ( 3) = 6.438714 [THz] = 214.772390 [cm-1] freq ( 4) = 17.024587 [THz] = 567.879098 [cm-1] freq ( 5) = 17.745102 [THz] = 591.912883 [cm-1] freq ( 6) = 20.339629 [THz] = 678.456981 [cm-1] ************************************************************************** Mode symmetry, C_s (m) point group: freq ( 1- 1) = 138.0 [cm-1] --> A'' freq ( 2- 2) = 145.1 [cm-1] --> A' freq ( 3- 3) = 214.8 [cm-1] --> A' freq ( 4- 4) = 567.9 [cm-1] --> A'' freq ( 5- 5) = 591.9 [cm-1] --> A' freq ( 6- 6) = 678.5 [cm-1] --> A' Calculation of q = 0.0000000 0.1649572 0.3848334 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 308 153 54 7382 2602 546 Max 309 156 55 7385 2603 549 Sum 925 463 163 22151 7807 1641 Using Slab Decomposition Title: default bravais-lattice index = 0 lattice parameter (alat) = 5.5247 a.u. unit-cell volume = 142.3047 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 13 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 440.0000 Ry Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.524717 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.974448 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 0.000000 1.026222 ) PseudoPot. # 1 for W read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/W_pbe_v1.2.uspp.F.UPF MD5 check sum: 9c083fa34c2a2ea0f02f1f893e16e1c8 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 923 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.350 1.350 1.350 1.350 1.350 1.350 1.350 PseudoPot. # 2 for C read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/C.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 5d2aebdfa2cae82b50a7e79e9516da0f Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.1 Shape of augmentation charge: PSQ Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential W 14.00 183.84000 W ( 1.00) C 4.00 12.01100 C ( 1.00) 12 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 W tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 C tau( 2) = ( 0.5000000 0.2886751 0.4872239 ) number of k points= 8820 Methfessel-Paxton smearing, width (Ry)= 0.0019 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 22151 G-vectors FFT dimensions: ( 40, 40, 36) Smooth grid: 7807 G-vectors FFT dimensions: ( 27, 27, 25) Estimated max dynamical RAM per process > 16.48 MB Estimated total dynamical RAM > 395.56 MB The potential is recalculated from file : ./_ph0/WC.save/charge-density negative rho (up, down): 6.721E-02 0.000E+00 Starting wfcs are 17 atomic wfcs Checking if some PAW data can be deallocated... Band Structure Calculation Davidson diagonalization with overlap ethr = 5.56E-11, avg # of iterations = 12.7 total cpu time spent up to now is 305.5 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 20.2697 ev Writing output data file ./_ph0/WC.save/ default bravais-lattice index = 0 lattice parameter (alat) = 5.5247 a.u. unit-cell volume = 142.3047 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 55.0000 Ry charge density cut-off = 440.0000 Ry convergence threshold = 5.0E-15 beta = 0.7000 number of iterations used = 4 Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.52472 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.0000 0.0000 0.0000 ) a(2) = ( -0.5000 0.8660 0.0000 ) a(3) = ( 0.0000 0.0000 0.9744 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.0000 0.5774 0.0000 ) b(2) = ( 0.0000 1.1547 0.0000 ) b(3) = ( 0.0000 0.0000 1.0262 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 W 183.8400 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 C 12.0110 tau( 2) = ( 0.50000 0.28868 0.48722 ) Computing dynamical matrix for q = ( 0.0000000 0.1649572 0.3848334 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 340.1833 ( 7385 G-vectors) FFT grid: ( 40, 40, 36) G cutoff = 170.0917 ( 2602 G-vectors) smooth grid: ( 27, 27, 25) number of k points= 8820 Methfessel-Paxton smearing, width (Ry)= 0.0019 PseudoPot. # 1 for W read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/W_pbe_v1.2.uspp.F.UPF MD5 check sum: 9c083fa34c2a2ea0f02f1f893e16e1c8 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 923 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.350 1.350 1.350 1.350 1.350 1.350 1.350 PseudoPot. # 2 for C read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/C.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 5d2aebdfa2cae82b50a7e79e9516da0f Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.1 Shape of augmentation charge: PSQ Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients Mode symmetry, C_s (m) point group: Atomic displacements: There are 6 irreducible representations Representation 1 1 modes - To be done Representation 2 1 modes - To be done Representation 3 1 modes - To be done Representation 4 1 modes - To be done Representation 5 1 modes - To be done Representation 6 1 modes - To be done Alpha used in Ewald sum = 2.8000 negative rho (up, down): 6.721E-02 0.000E+00 PHONON : 1h39m CPU 1h44m WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 6306.9 secs av.it.: 10.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.901E-03 iter # 2 total cpu time : 6336.5 secs av.it.: 13.7 thresh= 6.246E-03 alpha_mix = 0.700 |ddv_scf|^2 = 7.817E-02 iter # 3 total cpu time : 6363.5 secs av.it.: 12.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.950E-04 iter # 4 total cpu time : 6389.6 secs av.it.: 12.2 thresh= 2.636E-03 alpha_mix = 0.700 |ddv_scf|^2 = 8.972E-06 iter # 5 total cpu time : 6416.8 secs av.it.: 13.1 thresh= 2.995E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.675E-07 iter # 6 total cpu time : 6442.6 secs av.it.: 12.9 thresh= 6.062E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.572E-09 iter # 7 total cpu time : 6468.8 secs av.it.: 12.8 thresh= 6.762E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.413E-10 iter # 8 total cpu time : 6496.4 secs av.it.: 13.5 thresh= 1.553E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.240E-09 iter # 9 total cpu time : 6520.0 secs av.it.: 11.3 thresh= 3.522E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.240E-11 iter # 10 total cpu time : 6544.9 secs av.it.: 11.8 thresh= 8.509E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.637E-13 iter # 11 total cpu time : 6572.2 secs av.it.: 13.4 thresh= 8.147E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.298E-13 iter # 12 total cpu time : 6598.5 secs av.it.: 12.9 thresh= 4.794E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.935E-14 iter # 13 total cpu time : 6626.3 secs av.it.: 13.3 thresh= 1.391E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.930E-15 iter # 14 total cpu time : 6654.3 secs av.it.: 13.0 thresh= 8.324E-09 alpha_mix = 0.700 |ddv_scf|^2 = 7.096E-15 iter # 15 total cpu time : 6679.6 secs av.it.: 11.9 thresh= 8.424E-09 alpha_mix = 0.700 |ddv_scf|^2 = 4.280E-15 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 6698.7 secs av.it.: 7.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.430E-04 iter # 2 total cpu time : 6729.0 secs av.it.: 13.7 thresh= 2.330E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.356E-02 iter # 3 total cpu time : 6753.3 secs av.it.: 11.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.018E-05 iter # 4 total cpu time : 6780.1 secs av.it.: 13.0 thresh= 3.191E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.181E-06 iter # 5 total cpu time : 6806.1 secs av.it.: 12.6 thresh= 1.477E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.727E-08 iter # 6 total cpu time : 6832.9 secs av.it.: 13.0 thresh= 2.174E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.145E-10 iter # 7 total cpu time : 6860.5 secs av.it.: 13.2 thresh= 2.268E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.464E-10 iter # 8 total cpu time : 6887.0 secs av.it.: 12.2 thresh= 1.570E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.011E-10 iter # 9 total cpu time : 6912.4 secs av.it.: 12.4 thresh= 1.005E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.483E-10 iter # 10 total cpu time : 6937.1 secs av.it.: 11.4 thresh= 1.218E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.964E-13 iter # 11 total cpu time : 6964.7 secs av.it.: 13.3 thresh= 7.046E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.434E-13 iter # 12 total cpu time : 6991.2 secs av.it.: 12.7 thresh= 4.934E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.261E-14 iter # 13 total cpu time : 7017.6 secs av.it.: 13.1 thresh= 1.806E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.582E-15 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 7041.0 secs av.it.: 9.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.235E-04 iter # 2 total cpu time : 7071.4 secs av.it.: 13.8 thresh= 2.690E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.688E-02 iter # 3 total cpu time : 7096.3 secs av.it.: 11.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.480E-05 iter # 4 total cpu time : 7122.8 secs av.it.: 12.9 thresh= 3.847E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.356E-06 iter # 5 total cpu time : 7149.7 secs av.it.: 13.0 thresh= 1.535E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.746E-07 iter # 6 total cpu time : 7176.5 secs av.it.: 12.7 thresh= 5.240E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.154E-09 iter # 7 total cpu time : 7203.8 secs av.it.: 13.5 thresh= 4.642E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.198E-10 iter # 8 total cpu time : 7231.8 secs av.it.: 13.5 thresh= 1.483E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.307E-10 iter # 9 total cpu time : 7256.0 secs av.it.: 11.7 thresh= 2.304E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.450E-11 iter # 10 total cpu time : 7281.2 secs av.it.: 12.1 thresh= 6.671E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.291E-13 iter # 11 total cpu time : 7309.1 secs av.it.: 13.6 thresh= 6.551E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.216E-13 iter # 12 total cpu time : 7335.3 secs av.it.: 12.6 thresh= 4.708E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.121E-14 iter # 13 total cpu time : 7362.1 secs av.it.: 13.1 thresh= 1.457E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.536E-15 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 7379.7 secs av.it.: 6.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.150E-05 iter # 2 total cpu time : 7409.5 secs av.it.: 13.7 thresh= 6.442E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.173E-04 iter # 3 total cpu time : 7433.1 secs av.it.: 11.1 thresh= 2.859E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.583E-06 iter # 4 total cpu time : 7458.7 secs av.it.: 12.5 thresh= 2.566E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.531E-07 iter # 5 total cpu time : 7485.2 secs av.it.: 12.8 thresh= 7.437E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.568E-08 iter # 6 total cpu time : 7512.5 secs av.it.: 13.3 thresh= 1.252E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.379E-10 iter # 7 total cpu time : 7540.2 secs av.it.: 13.5 thresh= 2.093E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.160E-10 iter # 8 total cpu time : 7566.1 secs av.it.: 12.6 thresh= 1.077E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.649E-10 iter # 9 total cpu time : 7591.6 secs av.it.: 11.9 thresh= 1.910E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.604E-10 iter # 10 total cpu time : 7616.2 secs av.it.: 11.1 thresh= 1.267E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.773E-13 iter # 11 total cpu time : 7642.4 secs av.it.: 12.8 thresh= 8.230E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.985E-14 iter # 12 total cpu time : 7670.2 secs av.it.: 12.7 thresh= 2.997E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.133E-14 iter # 13 total cpu time : 7697.4 secs av.it.: 12.6 thresh= 1.770E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.384E-15 iter # 14 total cpu time : 7724.9 secs av.it.: 12.7 thresh= 7.338E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.665E-15 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 7741.3 secs av.it.: 6.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.398E-06 iter # 2 total cpu time : 7770.3 secs av.it.: 13.2 thresh= 1.182E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.827E-08 iter # 3 total cpu time : 7800.1 secs av.it.: 13.5 thresh= 1.956E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.280E-09 iter # 4 total cpu time : 7827.7 secs av.it.: 12.4 thresh= 4.775E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.669E-11 iter # 5 total cpu time : 7854.1 secs av.it.: 13.1 thresh= 6.833E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.011E-12 iter # 6 total cpu time : 7880.7 secs av.it.: 11.8 thresh= 1.418E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.273E-15 iter # 7 total cpu time : 7909.6 secs av.it.: 13.0 thresh= 7.262E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.212E-17 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 7932.2 secs av.it.: 8.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.430E-05 iter # 2 total cpu time : 7960.6 secs av.it.: 13.4 thresh= 3.782E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.344E-07 iter # 3 total cpu time : 7989.6 secs av.it.: 13.8 thresh= 6.591E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.438E-09 iter # 4 total cpu time : 8018.5 secs av.it.: 13.7 thresh= 7.374E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.682E-11 iter # 5 total cpu time : 8047.8 secs av.it.: 13.8 thresh= 6.842E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.706E-12 iter # 6 total cpu time : 8076.3 secs av.it.: 13.6 thresh= 1.306E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.974E-14 iter # 7 total cpu time : 8103.8 secs av.it.: 13.1 thresh= 1.405E-08 alpha_mix = 0.700 |ddv_scf|^2 = 9.790E-16 End of self-consistent calculation Convergence has been achieved Number of q in the star = 6 List of q in the star: 1 0.000000000 0.164957220 0.384833363 2 0.000000000 0.164957220 -0.384833363 3 0.142857143 -0.082478610 0.384833363 4 -0.142857143 -0.082478610 0.384833363 5 0.142857143 -0.082478610 -0.384833363 6 -0.142857143 -0.082478610 -0.384833363 In addition there is the -q list: 1 0.000000000 -0.164957220 -0.384833363 2 0.000000000 -0.164957220 0.384833363 3 -0.142857143 0.082478610 -0.384833363 4 0.142857143 0.082478610 -0.384833363 5 -0.142857143 0.082478610 0.384833363 6 0.142857143 0.082478610 0.384833363 Diagonalizing the dynamical matrix q = ( 0.000000000 0.164957220 0.384833363 ) ************************************************************************** freq ( 1) = 5.129946 [THz] = 171.116578 [cm-1] freq ( 2) = 5.267074 [THz] = 175.690678 [cm-1] freq ( 3) = 7.740468 [THz] = 258.194221 [cm-1] freq ( 4) = 16.183679 [THz] = 539.829434 [cm-1] freq ( 5) = 17.029610 [THz] = 568.046631 [cm-1] freq ( 6) = 21.297797 [THz] = 710.418049 [cm-1] ************************************************************************** Mode symmetry, C_s (m) point group: freq ( 1- 1) = 171.1 [cm-1] --> A'' freq ( 2- 2) = 175.7 [cm-1] --> A' freq ( 3- 3) = 258.2 [cm-1] --> A' freq ( 4- 4) = 539.8 [cm-1] --> A'' freq ( 5- 5) = 568.0 [cm-1] --> A' freq ( 6- 6) = 710.4 [cm-1] --> A' Calculation of q = 0.0000000 0.1649572 -0.5131112 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 308 153 53 7382 2602 519 Max 309 156 55 7385 2603 519 Sum 925 463 163 22151 7807 1557 Using Slab Decomposition Title: default bravais-lattice index = 0 lattice parameter (alat) = 5.5247 a.u. unit-cell volume = 142.3047 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 13 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 440.0000 Ry Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.524717 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.974448 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 0.000000 1.026222 ) PseudoPot. # 1 for W read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/W_pbe_v1.2.uspp.F.UPF MD5 check sum: 9c083fa34c2a2ea0f02f1f893e16e1c8 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 923 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.350 1.350 1.350 1.350 1.350 1.350 1.350 PseudoPot. # 2 for C read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/C.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 5d2aebdfa2cae82b50a7e79e9516da0f Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.1 Shape of augmentation charge: PSQ Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential W 14.00 183.84000 W ( 1.00) C 4.00 12.01100 C ( 1.00) 12 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 W tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 C tau( 2) = ( 0.5000000 0.2886751 0.4872239 ) number of k points= 4620 Methfessel-Paxton smearing, width (Ry)= 0.0019 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 22151 G-vectors FFT dimensions: ( 40, 40, 36) Smooth grid: 7807 G-vectors FFT dimensions: ( 27, 27, 25) Estimated max dynamical RAM per process > 16.53 MB Estimated total dynamical RAM > 396.84 MB The potential is recalculated from file : ./_ph0/WC.save/charge-density negative rho (up, down): 6.721E-02 0.000E+00 Starting wfcs are 17 atomic wfcs Checking if some PAW data can be deallocated... Band Structure Calculation Davidson diagonalization with overlap ethr = 5.56E-11, avg # of iterations = 12.6 total cpu time spent up to now is 340.4 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 20.2697 ev Writing output data file ./_ph0/WC.save/ default bravais-lattice index = 0 lattice parameter (alat) = 5.5247 a.u. unit-cell volume = 142.3047 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 55.0000 Ry charge density cut-off = 440.0000 Ry convergence threshold = 5.0E-15 beta = 0.7000 number of iterations used = 4 Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.52472 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.0000 0.0000 0.0000 ) a(2) = ( -0.5000 0.8660 0.0000 ) a(3) = ( 0.0000 0.0000 0.9744 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.0000 0.5774 0.0000 ) b(2) = ( 0.0000 1.1547 0.0000 ) b(3) = ( 0.0000 0.0000 1.0262 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 W 183.8400 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 C 12.0110 tau( 2) = ( 0.50000 0.28868 0.48722 ) Computing dynamical matrix for q = ( 0.0000000 0.1649572 -0.5131112 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 340.1833 ( 7385 G-vectors) FFT grid: ( 40, 40, 36) G cutoff = 170.0917 ( 2602 G-vectors) smooth grid: ( 27, 27, 25) number of k points= 4620 Methfessel-Paxton smearing, width (Ry)= 0.0019 PseudoPot. # 1 for W read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/W_pbe_v1.2.uspp.F.UPF MD5 check sum: 9c083fa34c2a2ea0f02f1f893e16e1c8 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 923 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.350 1.350 1.350 1.350 1.350 1.350 1.350 PseudoPot. # 2 for C read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/C.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 5d2aebdfa2cae82b50a7e79e9516da0f Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.1 Shape of augmentation charge: PSQ Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients Mode symmetry, C_2v (mm2) point group: Atomic displacements: There are 6 irreducible representations Representation 1 1 modes - To be done Representation 2 1 modes - To be done Representation 3 1 modes - To be done Representation 4 1 modes - To be done Representation 5 1 modes - To be done Representation 6 1 modes - To be done Alpha used in Ewald sum = 2.8000 negative rho (up, down): 6.721E-02 0.000E+00 PHONON : 2h 8m CPU 2h15m WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 8155.1 secs av.it.: 7.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.785E-04 iter # 2 total cpu time : 8169.1 secs av.it.: 13.5 thresh= 1.669E-03 alpha_mix = 0.700 |ddv_scf|^2 = 4.000E-03 iter # 3 total cpu time : 8183.1 secs av.it.: 11.3 thresh= 6.325E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.484E-06 iter # 4 total cpu time : 8196.3 secs av.it.: 12.5 thresh= 1.576E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.862E-08 iter # 5 total cpu time : 8209.4 secs av.it.: 12.4 thresh= 2.205E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.523E-10 iter # 6 total cpu time : 8223.7 secs av.it.: 12.6 thresh= 1.588E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.176E-12 iter # 7 total cpu time : 8237.5 secs av.it.: 13.3 thresh= 2.859E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.236E-11 iter # 8 total cpu time : 8250.7 secs av.it.: 11.4 thresh= 6.509E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.026E-13 iter # 9 total cpu time : 8263.9 secs av.it.: 12.4 thresh= 5.501E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.324E-14 iter # 10 total cpu time : 8278.0 secs av.it.: 13.6 thresh= 1.151E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.835E-14 iter # 11 total cpu time : 8291.9 secs av.it.: 11.9 thresh= 1.355E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.216E-16 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 8303.5 secs av.it.: 9.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.656E-04 iter # 2 total cpu time : 8317.8 secs av.it.: 13.6 thresh= 1.630E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.308E-03 iter # 3 total cpu time : 8331.1 secs av.it.: 11.4 thresh= 5.752E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.458E-05 iter # 4 total cpu time : 8344.4 secs av.it.: 12.6 thresh= 3.818E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.419E-07 iter # 5 total cpu time : 8357.9 secs av.it.: 12.4 thresh= 4.919E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.959E-10 iter # 6 total cpu time : 8371.7 secs av.it.: 13.3 thresh= 3.156E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.695E-11 iter # 7 total cpu time : 8385.6 secs av.it.: 12.9 thresh= 6.079E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.657E-11 iter # 8 total cpu time : 8398.2 secs av.it.: 11.7 thresh= 6.047E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.264E-12 iter # 9 total cpu time : 8411.7 secs av.it.: 12.6 thresh= 1.124E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.326E-14 iter # 10 total cpu time : 8425.7 secs av.it.: 13.1 thresh= 1.824E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.224E-15 iter # 11 total cpu time : 8439.1 secs av.it.: 12.5 thresh= 9.068E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.009E-17 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 8447.6 secs av.it.: 6.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.323E-06 iter # 2 total cpu time : 8461.1 secs av.it.: 12.4 thresh= 1.150E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.947E-08 iter # 3 total cpu time : 8475.8 secs av.it.: 12.6 thresh= 1.717E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.012E-09 iter # 4 total cpu time : 8487.4 secs av.it.: 10.4 thresh= 4.485E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.478E-11 iter # 5 total cpu time : 8499.4 secs av.it.: 10.8 thresh= 3.844E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.076E-13 iter # 6 total cpu time : 8511.8 secs av.it.: 11.1 thresh= 4.556E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.627E-16 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 8522.7 secs av.it.: 8.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.365E-05 iter # 2 total cpu time : 8537.0 secs av.it.: 13.2 thresh= 3.694E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.586E-07 iter # 3 total cpu time : 8552.1 secs av.it.: 13.5 thresh= 5.988E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.977E-09 iter # 4 total cpu time : 8566.7 secs av.it.: 13.4 thresh= 7.055E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.239E-11 iter # 5 total cpu time : 8581.5 secs av.it.: 13.7 thresh= 5.691E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.714E-13 iter # 6 total cpu time : 8595.5 secs av.it.: 13.0 thresh= 5.209E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.090E-14 iter # 7 total cpu time : 8609.4 secs av.it.: 13.2 thresh= 1.044E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.317E-16 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 8622.0 secs av.it.: 10.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.563E-03 iter # 2 total cpu time : 8635.7 secs av.it.: 13.1 thresh= 3.953E-03 alpha_mix = 0.700 |ddv_scf|^2 = 9.322E-03 iter # 3 total cpu time : 8649.1 secs av.it.: 11.1 thresh= 9.655E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.473E-05 iter # 4 total cpu time : 8662.2 secs av.it.: 12.3 thresh= 3.837E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.070E-07 iter # 5 total cpu time : 8675.1 secs av.it.: 12.0 thresh= 3.271E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.105E-09 iter # 6 total cpu time : 8688.9 secs av.it.: 12.9 thresh= 3.325E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.585E-11 iter # 7 total cpu time : 8702.4 secs av.it.: 12.8 thresh= 5.084E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.750E-11 iter # 8 total cpu time : 8714.7 secs av.it.: 11.2 thresh= 6.892E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.276E-13 iter # 9 total cpu time : 8727.9 secs av.it.: 12.3 thresh= 5.724E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.977E-15 iter # 10 total cpu time : 8741.4 secs av.it.: 12.7 thresh= 8.931E-09 alpha_mix = 0.700 |ddv_scf|^2 = 4.966E-15 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 8750.6 secs av.it.: 6.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.402E-05 iter # 2 total cpu time : 8764.3 secs av.it.: 13.0 thresh= 3.744E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.850E-05 iter # 3 total cpu time : 8777.5 secs av.it.: 11.2 thresh= 8.276E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.974E-07 iter # 4 total cpu time : 8790.4 secs av.it.: 12.0 thresh= 7.729E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.601E-08 iter # 5 total cpu time : 8803.2 secs av.it.: 11.9 thresh= 1.613E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.368E-10 iter # 6 total cpu time : 8816.4 secs av.it.: 12.1 thresh= 2.714E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.363E-12 iter # 7 total cpu time : 8829.5 secs av.it.: 12.3 thresh= 1.537E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.042E-12 iter # 8 total cpu time : 8843.0 secs av.it.: 12.6 thresh= 1.021E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.107E-12 iter # 9 total cpu time : 8855.5 secs av.it.: 11.3 thresh= 1.452E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.388E-15 End of self-consistent calculation Convergence has been achieved Number of q in the star = 3 List of q in the star: 1 0.000000000 0.164957220 -0.513111151 2 0.142857143 -0.082478610 -0.513111151 3 -0.142857143 -0.082478610 -0.513111151 In addition there is the -q list: 1 0.000000000 -0.164957220 0.513111151 2 -0.142857143 0.082478610 0.513111151 3 0.142857143 0.082478610 0.513111151 Diagonalizing the dynamical matrix q = ( 0.000000000 0.164957220 -0.513111151 ) ************************************************************************** freq ( 1) = 5.444429 [THz] = 181.606600 [cm-1] freq ( 2) = 5.548608 [THz] = 185.081643 [cm-1] freq ( 3) = 8.164853 [THz] = 272.350183 [cm-1] freq ( 4) = 16.051591 [THz] = 535.423442 [cm-1] freq ( 5) = 16.811844 [THz] = 560.782768 [cm-1] freq ( 6) = 21.671980 [THz] = 722.899431 [cm-1] ************************************************************************** Mode symmetry, C_2v (mm2) point group: freq ( 1- 1) = 181.6 [cm-1] --> B_1 D_3 S_3 freq ( 2- 2) = 185.1 [cm-1] --> A_1 D_1 S_1 freq ( 3- 3) = 272.4 [cm-1] --> B_2 D_4 S_4 freq ( 4- 4) = 535.4 [cm-1] --> A_2 D_2 S_2 freq ( 5- 5) = 560.8 [cm-1] --> B_2 D_4 S_4 freq ( 6- 6) = 722.9 [cm-1] --> A_1 D_1 S_1 Calculation of q = 0.0000000 0.3299144 0.0000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 308 153 53 7382 2602 519 Max 309 156 55 7385 2603 519 Sum 925 463 163 22151 7807 1557 Using Slab Decomposition Title: default bravais-lattice index = 0 lattice parameter (alat) = 5.5247 a.u. unit-cell volume = 142.3047 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 13 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 440.0000 Ry Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.524717 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.974448 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 0.000000 1.026222 ) PseudoPot. # 1 for W read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/W_pbe_v1.2.uspp.F.UPF MD5 check sum: 9c083fa34c2a2ea0f02f1f893e16e1c8 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 923 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.350 1.350 1.350 1.350 1.350 1.350 1.350 PseudoPot. # 2 for C read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/C.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 5d2aebdfa2cae82b50a7e79e9516da0f Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.1 Shape of augmentation charge: PSQ Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential W 14.00 183.84000 W ( 1.00) C 4.00 12.01100 C ( 1.00) 12 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 W tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 C tau( 2) = ( 0.5000000 0.2886751 0.4872239 ) number of k points= 4620 Methfessel-Paxton smearing, width (Ry)= 0.0019 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 22151 G-vectors FFT dimensions: ( 40, 40, 36) Smooth grid: 7807 G-vectors FFT dimensions: ( 27, 27, 25) Estimated max dynamical RAM per process > 16.44 MB Estimated total dynamical RAM > 394.64 MB The potential is recalculated from file : ./_ph0/WC.save/charge-density negative rho (up, down): 6.721E-02 0.000E+00 Starting wfcs are 17 atomic wfcs Checking if some PAW data can be deallocated... Band Structure Calculation Davidson diagonalization with overlap ethr = 5.56E-11, avg # of iterations = 12.6 total cpu time spent up to now is 373.0 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 20.2697 ev Writing output data file ./_ph0/WC.save/ default bravais-lattice index = 0 lattice parameter (alat) = 5.5247 a.u. unit-cell volume = 142.3047 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 55.0000 Ry charge density cut-off = 440.0000 Ry convergence threshold = 5.0E-15 beta = 0.7000 number of iterations used = 4 Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.52472 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.0000 0.0000 0.0000 ) a(2) = ( -0.5000 0.8660 0.0000 ) a(3) = ( 0.0000 0.0000 0.9744 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.0000 0.5774 0.0000 ) b(2) = ( 0.0000 1.1547 0.0000 ) b(3) = ( 0.0000 0.0000 1.0262 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 W 183.8400 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 C 12.0110 tau( 2) = ( 0.50000 0.28868 0.48722 ) Computing dynamical matrix for q = ( 0.0000000 0.3299144 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 340.1833 ( 7385 G-vectors) FFT grid: ( 40, 40, 36) G cutoff = 170.0917 ( 2602 G-vectors) smooth grid: ( 27, 27, 25) number of k points= 4620 Methfessel-Paxton smearing, width (Ry)= 0.0019 PseudoPot. # 1 for W read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/W_pbe_v1.2.uspp.F.UPF MD5 check sum: 9c083fa34c2a2ea0f02f1f893e16e1c8 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 923 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.350 1.350 1.350 1.350 1.350 1.350 1.350 PseudoPot. # 2 for C read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/C.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 5d2aebdfa2cae82b50a7e79e9516da0f Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.1 Shape of augmentation charge: PSQ Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients Mode symmetry, C_2v (mm2) point group: Atomic displacements: There are 6 irreducible representations Representation 1 1 modes - To be done Representation 2 1 modes - To be done Representation 3 1 modes - To be done Representation 4 1 modes - To be done Representation 5 1 modes - To be done Representation 6 1 modes - To be done Alpha used in Ewald sum = 2.8000 negative rho (up, down): 6.721E-02 0.000E+00 PHONON : 2h20m CPU 2h28m WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 8908.2 secs av.it.: 11.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.732E-02 iter # 2 total cpu time : 8922.2 secs av.it.: 13.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.401E-01 iter # 3 total cpu time : 8937.5 secs av.it.: 13.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.300E-04 iter # 4 total cpu time : 8950.8 secs av.it.: 12.8 thresh= 1.816E-03 alpha_mix = 0.700 |ddv_scf|^2 = 9.938E-05 iter # 5 total cpu time : 8964.5 secs av.it.: 12.3 thresh= 9.969E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.565E-07 iter # 6 total cpu time : 8978.2 secs av.it.: 13.2 thresh= 8.102E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.396E-09 iter # 7 total cpu time : 8992.1 secs av.it.: 13.2 thresh= 3.736E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.481E-09 iter # 8 total cpu time : 9004.8 secs av.it.: 11.2 thresh= 8.649E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.157E-09 iter # 9 total cpu time : 9017.0 secs av.it.: 11.5 thresh= 4.644E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.049E-11 iter # 10 total cpu time : 9030.4 secs av.it.: 12.5 thresh= 6.363E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.644E-11 iter # 11 total cpu time : 9042.8 secs av.it.: 11.2 thresh= 8.743E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.211E-12 iter # 12 total cpu time : 9055.8 secs av.it.: 12.2 thresh= 1.792E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.485E-13 iter # 13 total cpu time : 9069.3 secs av.it.: 12.0 thresh= 6.697E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.045E-14 iter # 14 total cpu time : 9082.9 secs av.it.: 13.1 thresh= 1.022E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.640E-15 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 9093.2 secs av.it.: 8.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.580E-03 iter # 2 total cpu time : 9107.2 secs av.it.: 13.1 thresh= 3.975E-03 alpha_mix = 0.700 |ddv_scf|^2 = 7.905E-02 iter # 3 total cpu time : 9120.5 secs av.it.: 11.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.379E-06 iter # 4 total cpu time : 9134.7 secs av.it.: 13.2 thresh= 2.716E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.588E-06 iter # 5 total cpu time : 9148.5 secs av.it.: 13.0 thresh= 1.609E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.040E-07 iter # 6 total cpu time : 9161.4 secs av.it.: 11.8 thresh= 6.356E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.957E-10 iter # 7 total cpu time : 9175.6 secs av.it.: 13.5 thresh= 2.441E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.182E-09 iter # 8 total cpu time : 9187.1 secs av.it.: 10.3 thresh= 9.582E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.132E-10 iter # 9 total cpu time : 9200.2 secs av.it.: 11.9 thresh= 2.476E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.265E-11 iter # 10 total cpu time : 9214.1 secs av.it.: 13.1 thresh= 3.556E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.691E-12 iter # 11 total cpu time : 9227.0 secs av.it.: 11.8 thresh= 1.300E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.501E-13 iter # 12 total cpu time : 9239.1 secs av.it.: 11.0 thresh= 8.661E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.067E-13 iter # 13 total cpu time : 9251.8 secs av.it.: 11.7 thresh= 3.266E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.691E-15 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 9261.2 secs av.it.: 6.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.390E-06 iter # 2 total cpu time : 9275.4 secs av.it.: 13.3 thresh= 1.546E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.986E-07 iter # 3 total cpu time : 9291.0 secs av.it.: 13.3 thresh= 4.456E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.720E-09 iter # 4 total cpu time : 9304.5 secs av.it.: 12.3 thresh= 6.099E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.097E-10 iter # 5 total cpu time : 9317.3 secs av.it.: 11.9 thresh= 1.047E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.263E-12 iter # 6 total cpu time : 9329.7 secs av.it.: 11.1 thresh= 1.504E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.365E-15 iter # 7 total cpu time : 9342.9 secs av.it.: 12.3 thresh= 7.325E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.248E-17 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 9354.6 secs av.it.: 8.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.471E-05 iter # 2 total cpu time : 9368.9 secs av.it.: 13.2 thresh= 4.971E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.214E-06 iter # 3 total cpu time : 9383.4 secs av.it.: 13.3 thresh= 1.488E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.043E-09 iter # 4 total cpu time : 9398.2 secs av.it.: 13.5 thresh= 8.968E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.509E-11 iter # 5 total cpu time : 9412.5 secs av.it.: 13.5 thresh= 9.224E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.515E-12 iter # 6 total cpu time : 9427.1 secs av.it.: 13.3 thresh= 1.586E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.098E-14 iter # 7 total cpu time : 9441.4 secs av.it.: 12.9 thresh= 1.448E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.127E-15 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 9452.0 secs av.it.: 8.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.909E-05 iter # 2 total cpu time : 9466.9 secs av.it.: 13.2 thresh= 4.370E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.173E-06 iter # 3 total cpu time : 9481.5 secs av.it.: 13.4 thresh= 1.083E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.459E-09 iter # 4 total cpu time : 9496.1 secs av.it.: 13.4 thresh= 8.636E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.783E-11 iter # 5 total cpu time : 9510.0 secs av.it.: 13.4 thresh= 9.372E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.277E-12 iter # 6 total cpu time : 9523.9 secs av.it.: 13.1 thresh= 1.509E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.547E-14 iter # 7 total cpu time : 9537.3 secs av.it.: 12.7 thresh= 1.596E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.045E-15 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 9546.4 secs av.it.: 6.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.059E-06 iter # 2 total cpu time : 9560.5 secs av.it.: 13.1 thresh= 1.435E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.260E-07 iter # 3 total cpu time : 9575.1 secs av.it.: 13.3 thresh= 3.550E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.242E-09 iter # 4 total cpu time : 9588.2 secs av.it.: 12.3 thresh= 5.694E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.318E-11 iter # 5 total cpu time : 9601.4 secs av.it.: 12.4 thresh= 9.653E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.271E-12 iter # 6 total cpu time : 9613.5 secs av.it.: 11.2 thresh= 1.507E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.979E-15 iter # 7 total cpu time : 9627.0 secs av.it.: 12.5 thresh= 9.476E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.314E-17 End of self-consistent calculation Convergence has been achieved Number of q in the star = 3 List of q in the star: 1 0.000000000 0.329914439 0.000000000 2 0.285714286 -0.164957220 0.000000000 3 -0.285714286 -0.164957220 0.000000000 In addition there is the -q list: 1 0.000000000 -0.329914439 0.000000000 2 -0.285714286 0.164957220 0.000000000 3 0.285714286 0.164957220 0.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.329914439 0.000000000 ) ************************************************************************** freq ( 1) = 4.029567 [THz] = 134.411885 [cm-1] freq ( 2) = 4.316286 [THz] = 143.975808 [cm-1] freq ( 3) = 6.425657 [THz] = 214.336856 [cm-1] freq ( 4) = 17.918676 [THz] = 597.702699 [cm-1] freq ( 5) = 18.063362 [THz] = 602.528895 [cm-1] freq ( 6) = 19.872550 [THz] = 662.876900 [cm-1] ************************************************************************** Mode symmetry, C_2v (mm2) point group: freq ( 1- 1) = 134.4 [cm-1] --> B_1 D_3 S_3 freq ( 2- 2) = 144.0 [cm-1] --> B_2 D_4 S_4 freq ( 3- 3) = 214.3 [cm-1] --> A_1 D_1 S_1 freq ( 4- 4) = 597.7 [cm-1] --> B_1 D_3 S_3 freq ( 5- 5) = 602.5 [cm-1] --> B_2 D_4 S_4 freq ( 6- 6) = 662.9 [cm-1] --> A_1 D_1 S_1 Calculation of q = 0.0000000 0.3299144 0.1282778 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 308 153 54 7382 2602 534 Max 309 156 55 7385 2603 537 Sum 925 463 163 22151 7807 1605 Using Slab Decomposition Title: default bravais-lattice index = 0 lattice parameter (alat) = 5.5247 a.u. unit-cell volume = 142.3047 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 13 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 440.0000 Ry Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.524717 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.974448 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 0.000000 1.026222 ) PseudoPot. # 1 for W read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/W_pbe_v1.2.uspp.F.UPF MD5 check sum: 9c083fa34c2a2ea0f02f1f893e16e1c8 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 923 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.350 1.350 1.350 1.350 1.350 1.350 1.350 PseudoPot. # 2 for C read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/C.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 5d2aebdfa2cae82b50a7e79e9516da0f Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.1 Shape of augmentation charge: PSQ Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential W 14.00 183.84000 W ( 1.00) C 4.00 12.01100 C ( 1.00) 12 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 W tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 C tau( 2) = ( 0.5000000 0.2886751 0.4872239 ) number of k points= 8820 Methfessel-Paxton smearing, width (Ry)= 0.0019 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 22151 G-vectors FFT dimensions: ( 40, 40, 36) Smooth grid: 7807 G-vectors FFT dimensions: ( 27, 27, 25) Estimated max dynamical RAM per process > 16.45 MB Estimated total dynamical RAM > 394.82 MB The potential is recalculated from file : ./_ph0/WC.save/charge-density negative rho (up, down): 6.721E-02 0.000E+00 Starting wfcs are 17 atomic wfcs Checking if some PAW data can be deallocated... Band Structure Calculation Davidson diagonalization with overlap ethr = 5.56E-11, avg # of iterations = 12.7 total cpu time spent up to now is 436.5 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 20.2697 ev Writing output data file ./_ph0/WC.save/ default bravais-lattice index = 0 lattice parameter (alat) = 5.5247 a.u. unit-cell volume = 142.3047 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 55.0000 Ry charge density cut-off = 440.0000 Ry convergence threshold = 5.0E-15 beta = 0.7000 number of iterations used = 4 Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.52472 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.0000 0.0000 0.0000 ) a(2) = ( -0.5000 0.8660 0.0000 ) a(3) = ( 0.0000 0.0000 0.9744 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.0000 0.5774 0.0000 ) b(2) = ( 0.0000 1.1547 0.0000 ) b(3) = ( 0.0000 0.0000 1.0262 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 W 183.8400 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 C 12.0110 tau( 2) = ( 0.50000 0.28868 0.48722 ) Computing dynamical matrix for q = ( 0.0000000 0.3299144 0.1282778 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 340.1833 ( 7385 G-vectors) FFT grid: ( 40, 40, 36) G cutoff = 170.0917 ( 2602 G-vectors) smooth grid: ( 27, 27, 25) number of k points= 8820 Methfessel-Paxton smearing, width (Ry)= 0.0019 PseudoPot. # 1 for W read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/W_pbe_v1.2.uspp.F.UPF MD5 check sum: 9c083fa34c2a2ea0f02f1f893e16e1c8 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 923 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.350 1.350 1.350 1.350 1.350 1.350 1.350 PseudoPot. # 2 for C read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/C.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 5d2aebdfa2cae82b50a7e79e9516da0f Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.1 Shape of augmentation charge: PSQ Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients Mode symmetry, C_s (m) point group: Atomic displacements: There are 6 irreducible representations Representation 1 1 modes - To be done Representation 2 1 modes - To be done Representation 3 1 modes - To be done Representation 4 1 modes - To be done Representation 5 1 modes - To be done Representation 6 1 modes - To be done Alpha used in Ewald sum = 2.8000 negative rho (up, down): 6.721E-02 0.000E+00 PHONON : 2h33m CPU 2h41m WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 9727.6 secs av.it.: 10.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.844E-03 iter # 2 total cpu time : 9756.6 secs av.it.: 13.6 thresh= 4.294E-03 alpha_mix = 0.700 |ddv_scf|^2 = 7.135E-02 iter # 3 total cpu time : 9782.8 secs av.it.: 12.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.075E-05 iter # 4 total cpu time : 9810.1 secs av.it.: 12.9 thresh= 7.124E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.146E-05 iter # 5 total cpu time : 9835.5 secs av.it.: 12.7 thresh= 3.385E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.126E-07 iter # 6 total cpu time : 9862.5 secs av.it.: 13.1 thresh= 3.355E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.024E-09 iter # 7 total cpu time : 9891.2 secs av.it.: 14.1 thresh= 3.200E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.125E-10 iter # 8 total cpu time : 9918.0 secs av.it.: 13.0 thresh= 2.669E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.774E-09 iter # 9 total cpu time : 9941.7 secs av.it.: 11.2 thresh= 6.909E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.985E-11 iter # 10 total cpu time : 9968.7 secs av.it.: 13.1 thresh= 6.313E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.911E-10 iter # 11 total cpu time : 9992.4 secs av.it.: 11.3 thresh= 1.382E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.674E-13 iter # 12 total cpu time : 10020.0 secs av.it.: 13.6 thresh= 8.760E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.857E-13 iter # 13 total cpu time : 10046.5 secs av.it.: 12.8 thresh= 5.345E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.331E-15 iter # 14 total cpu time : 10074.7 secs av.it.: 13.9 thresh= 8.562E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.568E-14 iter # 15 total cpu time : 10100.6 secs av.it.: 12.5 thresh= 1.252E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.139E-15 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 10119.0 secs av.it.: 7.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.396E-04 iter # 2 total cpu time : 10147.7 secs av.it.: 13.5 thresh= 1.548E-03 alpha_mix = 0.700 |ddv_scf|^2 = 9.881E-03 iter # 3 total cpu time : 10170.1 secs av.it.: 10.4 thresh= 9.940E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.253E-07 iter # 4 total cpu time : 10198.2 secs av.it.: 14.0 thresh= 5.703E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.342E-07 iter # 5 total cpu time : 10225.9 secs av.it.: 13.5 thresh= 3.664E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.210E-08 iter # 6 total cpu time : 10252.6 secs av.it.: 12.8 thresh= 2.283E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.751E-10 iter # 7 total cpu time : 10280.9 secs av.it.: 13.9 thresh= 1.658E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.439E-09 iter # 8 total cpu time : 10304.5 secs av.it.: 11.5 thresh= 4.938E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.567E-10 iter # 9 total cpu time : 10330.3 secs av.it.: 12.4 thresh= 2.137E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.511E-10 iter # 10 total cpu time : 10356.2 secs av.it.: 11.9 thresh= 1.874E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.109E-11 iter # 11 total cpu time : 10384.3 secs av.it.: 13.0 thresh= 4.593E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.604E-11 iter # 12 total cpu time : 10408.8 secs av.it.: 12.1 thresh= 4.004E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.969E-12 iter # 13 total cpu time : 10434.2 secs av.it.: 11.9 thresh= 1.403E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.584E-14 iter # 14 total cpu time : 10460.4 secs av.it.: 12.7 thresh= 2.141E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.899E-15 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 10485.8 secs av.it.: 11.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.011E-02 iter # 2 total cpu time : 10514.6 secs av.it.: 13.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.964E-01 iter # 3 total cpu time : 10542.0 secs av.it.: 13.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.329E-04 iter # 4 total cpu time : 10568.7 secs av.it.: 12.9 thresh= 1.526E-03 alpha_mix = 0.700 |ddv_scf|^2 = 4.126E-05 iter # 5 total cpu time : 10595.4 secs av.it.: 12.8 thresh= 6.423E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.624E-07 iter # 6 total cpu time : 10622.3 secs av.it.: 13.4 thresh= 7.499E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.993E-09 iter # 7 total cpu time : 10649.0 secs av.it.: 13.0 thresh= 5.471E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.682E-09 iter # 8 total cpu time : 10675.0 secs av.it.: 12.3 thresh= 5.178E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.585E-09 iter # 9 total cpu time : 10700.1 secs av.it.: 11.5 thresh= 7.473E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.849E-11 iter # 10 total cpu time : 10725.2 secs av.it.: 12.4 thresh= 6.963E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.574E-12 iter # 11 total cpu time : 10750.7 secs av.it.: 12.2 thresh= 3.094E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.754E-12 iter # 12 total cpu time : 10776.9 secs av.it.: 12.6 thresh= 1.324E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.346E-13 iter # 13 total cpu time : 10802.7 secs av.it.: 12.3 thresh= 4.843E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.067E-14 iter # 14 total cpu time : 10829.7 secs av.it.: 13.3 thresh= 1.033E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.461E-15 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 10849.5 secs av.it.: 8.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.848E-04 iter # 2 total cpu time : 10879.6 secs av.it.: 13.5 thresh= 2.975E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.583E-02 iter # 3 total cpu time : 10904.1 secs av.it.: 11.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.744E-06 iter # 4 total cpu time : 10930.9 secs av.it.: 13.2 thresh= 2.597E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.109E-06 iter # 5 total cpu time : 10958.4 secs av.it.: 13.4 thresh= 1.053E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.660E-07 iter # 6 total cpu time : 10984.3 secs av.it.: 12.4 thresh= 5.158E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.900E-10 iter # 7 total cpu time : 11012.1 secs av.it.: 13.6 thresh= 2.983E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.136E-08 iter # 8 total cpu time : 11034.9 secs av.it.: 10.9 thresh= 1.066E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.214E-10 iter # 9 total cpu time : 11060.4 secs av.it.: 12.2 thresh= 2.283E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.285E-11 iter # 10 total cpu time : 11087.3 secs av.it.: 12.9 thresh= 4.781E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.276E-12 iter # 11 total cpu time : 11114.0 secs av.it.: 12.8 thresh= 1.810E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.356E-12 iter # 12 total cpu time : 11138.4 secs av.it.: 11.8 thresh= 2.087E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.425E-13 iter # 13 total cpu time : 11164.9 secs av.it.: 12.9 thresh= 3.775E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.327E-14 iter # 14 total cpu time : 11192.0 secs av.it.: 13.2 thresh= 1.152E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.571E-15 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 11209.1 secs av.it.: 6.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.266E-06 iter # 2 total cpu time : 11238.2 secs av.it.: 13.5 thresh= 1.505E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.712E-07 iter # 3 total cpu time : 11266.0 secs av.it.: 13.6 thresh= 4.137E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.619E-09 iter # 4 total cpu time : 11292.4 secs av.it.: 12.5 thresh= 6.016E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.129E-10 iter # 5 total cpu time : 11318.1 secs av.it.: 12.2 thresh= 1.063E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.302E-12 iter # 6 total cpu time : 11341.9 secs av.it.: 11.3 thresh= 1.517E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.476E-15 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 11363.4 secs av.it.: 9.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.346E-05 iter # 2 total cpu time : 11395.0 secs av.it.: 13.4 thresh= 4.844E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.928E-06 iter # 3 total cpu time : 11423.5 secs av.it.: 13.6 thresh= 1.389E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.855E-09 iter # 4 total cpu time : 11451.8 secs av.it.: 13.7 thresh= 8.863E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.878E-11 iter # 5 total cpu time : 11479.8 secs av.it.: 13.7 thresh= 9.422E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.507E-12 iter # 6 total cpu time : 11507.8 secs av.it.: 13.5 thresh= 1.583E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.351E-14 iter # 7 total cpu time : 11534.9 secs av.it.: 13.1 thresh= 1.533E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.156E-15 End of self-consistent calculation Convergence has been achieved Number of q in the star = 6 List of q in the star: 1 0.000000000 0.329914439 0.128277788 2 0.000000000 0.329914439 -0.128277788 3 0.285714286 -0.164957220 0.128277788 4 -0.285714286 -0.164957220 0.128277788 5 0.285714286 -0.164957220 -0.128277788 6 -0.285714286 -0.164957220 -0.128277788 In addition there is the -q list: 1 0.000000000 -0.329914439 -0.128277788 2 0.000000000 -0.329914439 0.128277788 3 -0.285714286 0.164957220 -0.128277788 4 0.285714286 0.164957220 -0.128277788 5 -0.285714286 0.164957220 0.128277788 6 0.285714286 0.164957220 0.128277788 Diagonalizing the dynamical matrix q = ( 0.000000000 0.329914439 0.128277788 ) ************************************************************************** freq ( 1) = 4.342923 [THz] = 144.864325 [cm-1] freq ( 2) = 4.841668 [THz] = 161.500649 [cm-1] freq ( 3) = 6.547611 [THz] = 218.404784 [cm-1] freq ( 4) = 17.833504 [THz] = 594.861655 [cm-1] freq ( 5) = 18.488378 [THz] = 616.705899 [cm-1] freq ( 6) = 19.829431 [THz] = 661.438621 [cm-1] ************************************************************************** Mode symmetry, C_s (m) point group: freq ( 1- 1) = 144.9 [cm-1] --> A'' freq ( 2- 2) = 161.5 [cm-1] --> A' freq ( 3- 3) = 218.4 [cm-1] --> A' freq ( 4- 4) = 594.9 [cm-1] --> A'' freq ( 5- 5) = 616.7 [cm-1] --> A' freq ( 6- 6) = 661.4 [cm-1] --> A' Calculation of q = 0.0000000 0.3299144 0.2565556 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 308 153 54 7382 2602 550 Max 309 156 55 7385 2603 553 Sum 925 463 163 22151 7807 1653 Using Slab Decomposition Title: default bravais-lattice index = 0 lattice parameter (alat) = 5.5247 a.u. unit-cell volume = 142.3047 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 13 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 440.0000 Ry Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.524717 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.974448 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 0.000000 1.026222 ) PseudoPot. # 1 for W read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/W_pbe_v1.2.uspp.F.UPF MD5 check sum: 9c083fa34c2a2ea0f02f1f893e16e1c8 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 923 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.350 1.350 1.350 1.350 1.350 1.350 1.350 PseudoPot. # 2 for C read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/C.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 5d2aebdfa2cae82b50a7e79e9516da0f Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.1 Shape of augmentation charge: PSQ Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential W 14.00 183.84000 W ( 1.00) C 4.00 12.01100 C ( 1.00) 12 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 W tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 C tau( 2) = ( 0.5000000 0.2886751 0.4872239 ) number of k points= 8820 Methfessel-Paxton smearing, width (Ry)= 0.0019 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 22151 G-vectors FFT dimensions: ( 40, 40, 36) Smooth grid: 7807 G-vectors FFT dimensions: ( 27, 27, 25) Estimated max dynamical RAM per process > 16.48 MB Estimated total dynamical RAM > 395.56 MB The potential is recalculated from file : ./_ph0/WC.save/charge-density negative rho (up, down): 6.721E-02 0.000E+00 Starting wfcs are 17 atomic wfcs Checking if some PAW data can be deallocated... Band Structure Calculation Davidson diagonalization with overlap ethr = 5.56E-11, avg # of iterations = 12.7 total cpu time spent up to now is 499.7 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 20.2697 ev Writing output data file ./_ph0/WC.save/ default bravais-lattice index = 0 lattice parameter (alat) = 5.5247 a.u. unit-cell volume = 142.3047 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 55.0000 Ry charge density cut-off = 440.0000 Ry convergence threshold = 5.0E-15 beta = 0.7000 number of iterations used = 4 Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.52472 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.0000 0.0000 0.0000 ) a(2) = ( -0.5000 0.8660 0.0000 ) a(3) = ( 0.0000 0.0000 0.9744 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.0000 0.5774 0.0000 ) b(2) = ( 0.0000 1.1547 0.0000 ) b(3) = ( 0.0000 0.0000 1.0262 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 W 183.8400 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 C 12.0110 tau( 2) = ( 0.50000 0.28868 0.48722 ) Computing dynamical matrix for q = ( 0.0000000 0.3299144 0.2565556 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 340.1833 ( 7385 G-vectors) FFT grid: ( 40, 40, 36) G cutoff = 170.0917 ( 2602 G-vectors) smooth grid: ( 27, 27, 25) number of k points= 8820 Methfessel-Paxton smearing, width (Ry)= 0.0019 PseudoPot. # 1 for W read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/W_pbe_v1.2.uspp.F.UPF MD5 check sum: 9c083fa34c2a2ea0f02f1f893e16e1c8 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 923 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.350 1.350 1.350 1.350 1.350 1.350 1.350 PseudoPot. # 2 for C read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/C.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 5d2aebdfa2cae82b50a7e79e9516da0f Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.1 Shape of augmentation charge: PSQ Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients Mode symmetry, C_s (m) point group: Atomic displacements: There are 6 irreducible representations Representation 1 1 modes - To be done Representation 2 1 modes - To be done Representation 3 1 modes - To be done Representation 4 1 modes - To be done Representation 5 1 modes - To be done Representation 6 1 modes - To be done Alpha used in Ewald sum = 2.8000 negative rho (up, down): 6.721E-02 0.000E+00 PHONON : 3h 3m CPU 3h13m WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 11635.4 secs av.it.: 10.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.910E-03 iter # 2 total cpu time : 11667.1 secs av.it.: 13.8 thresh= 4.370E-03 alpha_mix = 0.700 |ddv_scf|^2 = 4.197E-02 iter # 3 total cpu time : 11693.8 secs av.it.: 12.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.174E-04 iter # 4 total cpu time : 11720.8 secs av.it.: 12.8 thresh= 1.083E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.492E-06 iter # 5 total cpu time : 11748.3 secs av.it.: 13.4 thresh= 2.548E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.080E-07 iter # 6 total cpu time : 11774.9 secs av.it.: 13.4 thresh= 3.287E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.202E-09 iter # 7 total cpu time : 11802.7 secs av.it.: 13.5 thresh= 6.482E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.981E-09 iter # 8 total cpu time : 11829.0 secs av.it.: 12.7 thresh= 4.451E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.492E-09 iter # 9 total cpu time : 11854.0 secs av.it.: 11.9 thresh= 5.910E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.495E-11 iter # 10 total cpu time : 11880.0 secs av.it.: 12.9 thresh= 7.413E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.063E-11 iter # 11 total cpu time : 11906.5 secs av.it.: 12.7 thresh= 7.115E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.851E-12 iter # 12 total cpu time : 11934.0 secs av.it.: 13.3 thresh= 1.962E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.220E-13 iter # 13 total cpu time : 11961.3 secs av.it.: 13.3 thresh= 4.711E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.690E-14 iter # 14 total cpu time : 11989.1 secs av.it.: 13.8 thresh= 1.300E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.456E-14 iter # 15 total cpu time : 12015.6 secs av.it.: 12.9 thresh= 1.567E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.074E-14 iter # 16 total cpu time : 12041.5 secs av.it.: 12.5 thresh= 1.036E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.760E-15 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 12060.7 secs av.it.: 7.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.523E-04 iter # 2 total cpu time : 12090.7 secs av.it.: 13.8 thresh= 1.588E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.294E-03 iter # 3 total cpu time : 12114.5 secs av.it.: 11.1 thresh= 7.933E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.178E-06 iter # 4 total cpu time : 12143.0 secs av.it.: 13.7 thresh= 1.085E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.916E-07 iter # 5 total cpu time : 12171.2 secs av.it.: 13.4 thresh= 6.258E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.712E-08 iter # 6 total cpu time : 12198.2 secs av.it.: 13.3 thresh= 2.171E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.972E-10 iter # 7 total cpu time : 12225.9 secs av.it.: 13.6 thresh= 1.993E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.555E-10 iter # 8 total cpu time : 12252.1 secs av.it.: 12.7 thresh= 2.560E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.331E-09 iter # 9 total cpu time : 12276.6 secs av.it.: 11.9 thresh= 3.648E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.394E-10 iter # 10 total cpu time : 12301.7 secs av.it.: 12.1 thresh= 1.181E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.560E-11 iter # 11 total cpu time : 12329.0 secs av.it.: 13.1 thresh= 3.950E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.772E-12 iter # 12 total cpu time : 12356.1 secs av.it.: 13.0 thresh= 1.665E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.773E-13 iter # 13 total cpu time : 12381.9 secs av.it.: 12.8 thresh= 7.598E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.502E-15 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 12406.8 secs av.it.: 10.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.890E-03 iter # 2 total cpu time : 12436.4 secs av.it.: 13.8 thresh= 5.376E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.617E-02 iter # 3 total cpu time : 12462.5 secs av.it.: 12.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.852E-05 iter # 4 total cpu time : 12488.7 secs av.it.: 13.1 thresh= 9.926E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.948E-06 iter # 5 total cpu time : 12515.6 secs av.it.: 13.2 thresh= 2.819E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.996E-07 iter # 6 total cpu time : 12542.7 secs av.it.: 13.3 thresh= 4.467E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.580E-09 iter # 7 total cpu time : 12569.8 secs av.it.: 12.9 thresh= 8.112E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.551E-10 iter # 8 total cpu time : 12598.0 secs av.it.: 13.6 thresh= 2.748E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.424E-09 iter # 9 total cpu time : 12622.0 secs av.it.: 11.6 thresh= 8.015E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.196E-11 iter # 10 total cpu time : 12648.6 secs av.it.: 12.9 thresh= 7.208E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.295E-11 iter # 11 total cpu time : 12675.2 secs av.it.: 12.8 thresh= 3.598E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.057E-12 iter # 12 total cpu time : 12702.5 secs av.it.: 13.4 thresh= 1.028E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.243E-13 iter # 13 total cpu time : 12729.4 secs av.it.: 13.1 thresh= 3.526E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.765E-15 iter # 14 total cpu time : 12756.6 secs av.it.: 13.5 thresh= 8.225E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.955E-15 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 12776.1 secs av.it.: 7.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.370E-04 iter # 2 total cpu time : 12805.7 secs av.it.: 13.8 thresh= 1.539E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.538E-03 iter # 3 total cpu time : 12829.1 secs av.it.: 11.2 thresh= 7.442E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.732E-06 iter # 4 total cpu time : 12855.9 secs av.it.: 13.0 thresh= 2.394E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.071E-07 iter # 5 total cpu time : 12883.7 secs av.it.: 13.6 thresh= 4.551E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.451E-08 iter # 6 total cpu time : 12912.8 secs av.it.: 13.3 thresh= 2.110E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.006E-09 iter # 7 total cpu time : 12940.0 secs av.it.: 13.3 thresh= 3.172E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.646E-10 iter # 8 total cpu time : 12966.8 secs av.it.: 12.6 thresh= 2.940E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.123E-09 iter # 9 total cpu time : 12991.3 secs av.it.: 11.4 thresh= 4.607E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.583E-11 iter # 10 total cpu time : 13016.6 secs av.it.: 12.1 thresh= 9.264E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.422E-12 iter # 11 total cpu time : 13044.0 secs av.it.: 13.6 thresh= 2.724E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.224E-12 iter # 12 total cpu time : 13072.3 secs av.it.: 13.5 thresh= 1.491E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.814E-13 iter # 13 total cpu time : 13099.8 secs av.it.: 13.4 thresh= 4.259E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.170E-14 iter # 14 total cpu time : 13126.0 secs av.it.: 12.8 thresh= 1.473E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.864E-15 iter # 15 total cpu time : 13153.1 secs av.it.: 13.3 thresh= 7.658E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.202E-14 iter # 16 total cpu time : 13178.1 secs av.it.: 11.9 thresh= 1.096E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.547E-16 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 13195.5 secs av.it.: 6.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.976E-06 iter # 2 total cpu time : 13224.8 secs av.it.: 13.4 thresh= 1.406E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.116E-07 iter # 3 total cpu time : 13252.9 secs av.it.: 13.6 thresh= 3.341E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.293E-09 iter # 4 total cpu time : 13279.8 secs av.it.: 12.7 thresh= 5.739E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.156E-10 iter # 5 total cpu time : 13305.6 secs av.it.: 12.6 thresh= 1.075E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.412E-12 iter # 6 total cpu time : 13329.9 secs av.it.: 11.5 thresh= 1.553E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.626E-15 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 13350.9 secs av.it.: 8.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.057E-05 iter # 2 total cpu time : 13381.1 secs av.it.: 13.5 thresh= 4.535E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.320E-06 iter # 3 total cpu time : 13409.6 secs av.it.: 13.7 thresh= 1.149E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.283E-09 iter # 4 total cpu time : 13437.7 secs av.it.: 13.7 thresh= 8.534E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.368E-11 iter # 5 total cpu time : 13465.8 secs av.it.: 13.7 thresh= 9.679E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.508E-12 iter # 6 total cpu time : 13494.0 secs av.it.: 13.5 thresh= 1.584E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.883E-14 iter # 7 total cpu time : 13521.0 secs av.it.: 13.1 thresh= 1.698E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.325E-15 End of self-consistent calculation Convergence has been achieved Number of q in the star = 6 List of q in the star: 1 0.000000000 0.329914439 0.256555576 2 0.000000000 0.329914439 -0.256555576 3 0.285714286 -0.164957220 0.256555576 4 -0.285714286 -0.164957220 0.256555576 5 0.285714286 -0.164957220 -0.256555576 6 -0.285714286 -0.164957220 -0.256555576 In addition there is the -q list: 1 0.000000000 -0.329914439 -0.256555576 2 0.000000000 -0.329914439 0.256555576 3 -0.285714286 0.164957220 -0.256555576 4 0.285714286 0.164957220 -0.256555576 5 -0.285714286 0.164957220 0.256555576 6 0.285714286 0.164957220 0.256555576 Diagonalizing the dynamical matrix q = ( 0.000000000 0.329914439 0.256555576 ) ************************************************************************** freq ( 1) = 5.057210 [THz] = 168.690363 [cm-1] freq ( 2) = 5.703036 [THz] = 190.232810 [cm-1] freq ( 3) = 6.959416 [THz] = 232.141116 [cm-1] freq ( 4) = 17.592647 [THz] = 586.827528 [cm-1] freq ( 5) = 18.569935 [THz] = 619.426358 [cm-1] freq ( 6) = 20.223611 [THz] = 674.587040 [cm-1] ************************************************************************** Mode symmetry, C_s (m) point group: freq ( 1- 1) = 168.7 [cm-1] --> A'' freq ( 2- 2) = 190.2 [cm-1] --> A' freq ( 3- 3) = 232.1 [cm-1] --> A' freq ( 4- 4) = 586.8 [cm-1] --> A'' freq ( 5- 5) = 619.4 [cm-1] --> A' freq ( 6- 6) = 674.6 [cm-1] --> A' Calculation of q = 0.0000000 0.3299144 0.3848334 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 308 153 54 7382 2602 558 Max 309 156 55 7385 2603 561 Sum 925 463 163 22151 7807 1677 Using Slab Decomposition Title: default bravais-lattice index = 0 lattice parameter (alat) = 5.5247 a.u. unit-cell volume = 142.3047 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 13 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 440.0000 Ry Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.524717 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.974448 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 0.000000 1.026222 ) PseudoPot. # 1 for W read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/W_pbe_v1.2.uspp.F.UPF MD5 check sum: 9c083fa34c2a2ea0f02f1f893e16e1c8 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 923 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.350 1.350 1.350 1.350 1.350 1.350 1.350 PseudoPot. # 2 for C read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/C.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 5d2aebdfa2cae82b50a7e79e9516da0f Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.1 Shape of augmentation charge: PSQ Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential W 14.00 183.84000 W ( 1.00) C 4.00 12.01100 C ( 1.00) 12 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 W tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 C tau( 2) = ( 0.5000000 0.2886751 0.4872239 ) number of k points= 8820 Methfessel-Paxton smearing, width (Ry)= 0.0019 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 22151 G-vectors FFT dimensions: ( 40, 40, 36) Smooth grid: 7807 G-vectors FFT dimensions: ( 27, 27, 25) Estimated max dynamical RAM per process > 16.52 MB Estimated total dynamical RAM > 396.58 MB The potential is recalculated from file : ./_ph0/WC.save/charge-density negative rho (up, down): 6.721E-02 0.000E+00 Starting wfcs are 17 atomic wfcs Checking if some PAW data can be deallocated... Band Structure Calculation Davidson diagonalization with overlap ethr = 5.56E-11, avg # of iterations = 12.7 total cpu time spent up to now is 563.7 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 20.2697 ev Writing output data file ./_ph0/WC.save/ default bravais-lattice index = 0 lattice parameter (alat) = 5.5247 a.u. unit-cell volume = 142.3047 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 55.0000 Ry charge density cut-off = 440.0000 Ry convergence threshold = 5.0E-15 beta = 0.7000 number of iterations used = 4 Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.52472 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.0000 0.0000 0.0000 ) a(2) = ( -0.5000 0.8660 0.0000 ) a(3) = ( 0.0000 0.0000 0.9744 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.0000 0.5774 0.0000 ) b(2) = ( 0.0000 1.1547 0.0000 ) b(3) = ( 0.0000 0.0000 1.0262 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 W 183.8400 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 C 12.0110 tau( 2) = ( 0.50000 0.28868 0.48722 ) Computing dynamical matrix for q = ( 0.0000000 0.3299144 0.3848334 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 340.1833 ( 7385 G-vectors) FFT grid: ( 40, 40, 36) G cutoff = 170.0917 ( 2602 G-vectors) smooth grid: ( 27, 27, 25) number of k points= 8820 Methfessel-Paxton smearing, width (Ry)= 0.0019 PseudoPot. # 1 for W read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/W_pbe_v1.2.uspp.F.UPF MD5 check sum: 9c083fa34c2a2ea0f02f1f893e16e1c8 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 923 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.350 1.350 1.350 1.350 1.350 1.350 1.350 PseudoPot. # 2 for C read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/C.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 5d2aebdfa2cae82b50a7e79e9516da0f Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.1 Shape of augmentation charge: PSQ Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients Mode symmetry, C_s (m) point group: Atomic displacements: There are 6 irreducible representations Representation 1 1 modes - To be done Representation 2 1 modes - To be done Representation 3 1 modes - To be done Representation 4 1 modes - To be done Representation 5 1 modes - To be done Representation 6 1 modes - To be done Alpha used in Ewald sum = 2.8000 negative rho (up, down): 6.721E-02 0.000E+00 PHONON : 3h34m CPU 3h46m WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 13621.5 secs av.it.: 10.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.412E-04 iter # 2 total cpu time : 13650.5 secs av.it.: 14.0 thresh= 3.068E-03 alpha_mix = 0.700 |ddv_scf|^2 = 8.778E-03 iter # 3 total cpu time : 13676.2 secs av.it.: 12.1 thresh= 9.369E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.094E-04 iter # 4 total cpu time : 13702.8 secs av.it.: 12.6 thresh= 1.447E-03 alpha_mix = 0.700 |ddv_scf|^2 = 4.696E-06 iter # 5 total cpu time : 13730.4 secs av.it.: 13.3 thresh= 2.167E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.532E-08 iter # 6 total cpu time : 13757.6 secs av.it.: 13.8 thresh= 1.879E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.580E-09 iter # 7 total cpu time : 13785.7 secs av.it.: 13.4 thresh= 5.984E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.055E-10 iter # 8 total cpu time : 13814.8 secs av.it.: 14.5 thresh= 1.027E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.750E-10 iter # 9 total cpu time : 13840.3 secs av.it.: 12.4 thresh= 1.936E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.809E-11 iter # 10 total cpu time : 13866.2 secs av.it.: 12.7 thresh= 8.252E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.281E-11 iter # 11 total cpu time : 13893.5 secs av.it.: 13.4 thresh= 3.579E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.297E-12 iter # 12 total cpu time : 13921.1 secs av.it.: 13.5 thresh= 1.516E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.687E-14 iter # 13 total cpu time : 13948.7 secs av.it.: 13.5 thresh= 2.947E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.458E-14 iter # 14 total cpu time : 13975.0 secs av.it.: 12.9 thresh= 1.208E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.001E-15 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 13994.0 secs av.it.: 7.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.456E-04 iter # 2 total cpu time : 14023.8 secs av.it.: 13.9 thresh= 1.207E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.971E-03 iter # 3 total cpu time : 14048.8 secs av.it.: 11.9 thresh= 4.439E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.841E-06 iter # 4 total cpu time : 14076.9 secs av.it.: 13.1 thresh= 1.686E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.274E-07 iter # 5 total cpu time : 14104.0 secs av.it.: 13.3 thresh= 6.538E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.086E-08 iter # 6 total cpu time : 14131.7 secs av.it.: 13.4 thresh= 1.444E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.804E-10 iter # 7 total cpu time : 14159.5 secs av.it.: 13.6 thresh= 1.950E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.037E-10 iter # 8 total cpu time : 14186.7 secs av.it.: 13.4 thresh= 1.018E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.262E-12 iter # 9 total cpu time : 14214.8 secs av.it.: 13.8 thresh= 2.502E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.820E-11 iter # 10 total cpu time : 14239.5 secs av.it.: 12.1 thresh= 6.181E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.355E-13 iter # 11 total cpu time : 14267.0 secs av.it.: 13.5 thresh= 5.792E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.350E-13 iter # 12 total cpu time : 14293.6 secs av.it.: 13.0 thresh= 3.674E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.571E-14 iter # 13 total cpu time : 14320.9 secs av.it.: 13.4 thresh= 1.253E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.557E-16 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 14344.4 secs av.it.: 10.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.124E-04 iter # 2 total cpu time : 14374.1 secs av.it.: 14.0 thresh= 2.669E-03 alpha_mix = 0.700 |ddv_scf|^2 = 8.353E-03 iter # 3 total cpu time : 14398.9 secs av.it.: 12.0 thresh= 9.140E-03 alpha_mix = 0.700 |ddv_scf|^2 = 4.443E-05 iter # 4 total cpu time : 14425.7 secs av.it.: 13.1 thresh= 6.666E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.038E-06 iter # 5 total cpu time : 14452.6 secs av.it.: 13.4 thresh= 1.019E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.130E-07 iter # 6 total cpu time : 14479.7 secs av.it.: 13.2 thresh= 3.362E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.591E-09 iter # 7 total cpu time : 14507.0 secs av.it.: 13.4 thresh= 5.993E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.248E-11 iter # 8 total cpu time : 14535.6 secs av.it.: 14.2 thresh= 9.617E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.980E-11 iter # 9 total cpu time : 14563.2 secs av.it.: 13.6 thresh= 4.450E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.119E-11 iter # 10 total cpu time : 14588.4 secs av.it.: 12.3 thresh= 9.549E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.502E-12 iter # 11 total cpu time : 14614.6 secs av.it.: 12.8 thresh= 1.582E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.289E-14 iter # 12 total cpu time : 14642.6 secs av.it.: 13.6 thresh= 2.700E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.093E-14 iter # 13 total cpu time : 14669.8 secs av.it.: 13.3 thresh= 1.447E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.372E-15 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 14688.1 secs av.it.: 7.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.760E-05 iter # 2 total cpu time : 14717.8 secs av.it.: 13.9 thresh= 6.899E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.740E-04 iter # 3 total cpu time : 14742.6 secs av.it.: 12.0 thresh= 2.177E-03 alpha_mix = 0.700 |ddv_scf|^2 = 7.859E-06 iter # 4 total cpu time : 14769.0 secs av.it.: 12.9 thresh= 2.803E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.448E-07 iter # 5 total cpu time : 14796.0 secs av.it.: 13.2 thresh= 6.670E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.268E-08 iter # 6 total cpu time : 14823.7 secs av.it.: 13.6 thresh= 1.126E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.856E-10 iter # 7 total cpu time : 14851.1 secs av.it.: 13.6 thresh= 2.420E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.439E-10 iter # 8 total cpu time : 14878.1 secs av.it.: 13.3 thresh= 1.200E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.734E-13 iter # 9 total cpu time : 14904.9 secs av.it.: 13.3 thresh= 9.866E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.581E-13 iter # 10 total cpu time : 14932.6 secs av.it.: 13.6 thresh= 3.976E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.850E-13 iter # 11 total cpu time : 14957.8 secs av.it.: 12.2 thresh= 8.277E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.987E-14 iter # 12 total cpu time : 14984.6 secs av.it.: 13.2 thresh= 1.728E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.131E-15 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 15002.0 secs av.it.: 6.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.694E-06 iter # 2 total cpu time : 15030.9 secs av.it.: 13.2 thresh= 1.302E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.029E-08 iter # 3 total cpu time : 15058.9 secs av.it.: 13.6 thresh= 2.455E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.676E-09 iter # 4 total cpu time : 15085.1 secs av.it.: 12.7 thresh= 5.173E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.432E-11 iter # 5 total cpu time : 15112.1 secs av.it.: 13.1 thresh= 9.183E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.465E-12 iter # 6 total cpu time : 15136.6 secs av.it.: 11.7 thresh= 1.570E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.470E-15 iter # 7 total cpu time : 15163.5 secs av.it.: 13.1 thresh= 8.044E-09 alpha_mix = 0.700 |ddv_scf|^2 = 4.029E-17 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 15184.9 secs av.it.: 8.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.782E-05 iter # 2 total cpu time : 15213.7 secs av.it.: 13.5 thresh= 4.221E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.066E-07 iter # 3 total cpu time : 15242.1 secs av.it.: 13.8 thresh= 8.981E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.257E-09 iter # 4 total cpu time : 15270.3 secs av.it.: 13.7 thresh= 7.910E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.232E-11 iter # 5 total cpu time : 15298.5 secs av.it.: 13.8 thresh= 8.504E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.224E-12 iter # 6 total cpu time : 15326.3 secs av.it.: 13.5 thresh= 1.491E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.146E-14 iter # 7 total cpu time : 15352.9 secs av.it.: 13.0 thresh= 1.774E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.516E-15 End of self-consistent calculation Convergence has been achieved Number of q in the star = 6 List of q in the star: 1 0.000000000 0.329914439 0.384833363 2 0.000000000 0.329914439 -0.384833363 3 0.285714286 -0.164957220 0.384833363 4 -0.285714286 -0.164957220 0.384833363 5 0.285714286 -0.164957220 -0.384833363 6 -0.285714286 -0.164957220 -0.384833363 In addition there is the -q list: 1 0.000000000 -0.329914439 -0.384833363 2 0.000000000 -0.329914439 0.384833363 3 -0.285714286 0.164957220 -0.384833363 4 0.285714286 0.164957220 -0.384833363 5 -0.285714286 0.164957220 0.384833363 6 0.285714286 0.164957220 0.384833363 Diagonalizing the dynamical matrix q = ( 0.000000000 0.329914439 0.384833363 ) ************************************************************************** freq ( 1) = 5.696767 [THz] = 190.023687 [cm-1] freq ( 2) = 6.188132 [THz] = 206.413858 [cm-1] freq ( 3) = 7.497590 [THz] = 250.092674 [cm-1] freq ( 4) = 17.455522 [THz] = 582.253533 [cm-1] freq ( 5) = 18.450099 [THz] = 615.429057 [cm-1] freq ( 6) = 20.762323 [THz] = 692.556548 [cm-1] ************************************************************************** Mode symmetry, C_s (m) point group: freq ( 1- 1) = 190.0 [cm-1] --> A'' freq ( 2- 2) = 206.4 [cm-1] --> A' freq ( 3- 3) = 250.1 [cm-1] --> A' freq ( 4- 4) = 582.3 [cm-1] --> A'' freq ( 5- 5) = 615.4 [cm-1] --> A' freq ( 6- 6) = 692.6 [cm-1] --> A' Calculation of q = 0.0000000 0.3299144 -0.5131112 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 308 153 53 7382 2602 519 Max 309 156 55 7385 2603 519 Sum 925 463 163 22151 7807 1557 Using Slab Decomposition Title: default bravais-lattice index = 0 lattice parameter (alat) = 5.5247 a.u. unit-cell volume = 142.3047 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 13 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 440.0000 Ry Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.524717 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.974448 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 0.000000 1.026222 ) PseudoPot. # 1 for W read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/W_pbe_v1.2.uspp.F.UPF MD5 check sum: 9c083fa34c2a2ea0f02f1f893e16e1c8 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 923 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.350 1.350 1.350 1.350 1.350 1.350 1.350 PseudoPot. # 2 for C read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/C.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 5d2aebdfa2cae82b50a7e79e9516da0f Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.1 Shape of augmentation charge: PSQ Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential W 14.00 183.84000 W ( 1.00) C 4.00 12.01100 C ( 1.00) 12 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 W tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 C tau( 2) = ( 0.5000000 0.2886751 0.4872239 ) number of k points= 4620 Methfessel-Paxton smearing, width (Ry)= 0.0019 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 22151 G-vectors FFT dimensions: ( 40, 40, 36) Smooth grid: 7807 G-vectors FFT dimensions: ( 27, 27, 25) Estimated max dynamical RAM per process > 16.57 MB Estimated total dynamical RAM > 397.59 MB The potential is recalculated from file : ./_ph0/WC.save/charge-density negative rho (up, down): 6.721E-02 0.000E+00 Starting wfcs are 17 atomic wfcs Checking if some PAW data can be deallocated... Band Structure Calculation Davidson diagonalization with overlap ethr = 5.56E-11, avg # of iterations = 12.6 total cpu time spent up to now is 597.6 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 20.2697 ev Writing output data file ./_ph0/WC.save/ default bravais-lattice index = 0 lattice parameter (alat) = 5.5247 a.u. unit-cell volume = 142.3047 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 55.0000 Ry charge density cut-off = 440.0000 Ry convergence threshold = 5.0E-15 beta = 0.7000 number of iterations used = 4 Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.52472 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.0000 0.0000 0.0000 ) a(2) = ( -0.5000 0.8660 0.0000 ) a(3) = ( 0.0000 0.0000 0.9744 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.0000 0.5774 0.0000 ) b(2) = ( 0.0000 1.1547 0.0000 ) b(3) = ( 0.0000 0.0000 1.0262 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 W 183.8400 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 C 12.0110 tau( 2) = ( 0.50000 0.28868 0.48722 ) Computing dynamical matrix for q = ( 0.0000000 0.3299144 -0.5131112 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 340.1833 ( 7385 G-vectors) FFT grid: ( 40, 40, 36) G cutoff = 170.0917 ( 2602 G-vectors) smooth grid: ( 27, 27, 25) number of k points= 4620 Methfessel-Paxton smearing, width (Ry)= 0.0019 PseudoPot. # 1 for W read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/W_pbe_v1.2.uspp.F.UPF MD5 check sum: 9c083fa34c2a2ea0f02f1f893e16e1c8 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 923 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.350 1.350 1.350 1.350 1.350 1.350 1.350 PseudoPot. # 2 for C read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/C.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 5d2aebdfa2cae82b50a7e79e9516da0f Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.1 Shape of augmentation charge: PSQ Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients Mode symmetry, C_2v (mm2) point group: Atomic displacements: There are 6 irreducible representations Representation 1 1 modes - To be done Representation 2 1 modes - To be done Representation 3 1 modes - To be done Representation 4 1 modes - To be done Representation 5 1 modes - To be done Representation 6 1 modes - To be done Alpha used in Ewald sum = 2.8000 negative rho (up, down): 6.721E-02 0.000E+00 PHONON : 4h 3m CPU 4h16m WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 15403.9 secs av.it.: 7.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.009E-04 iter # 2 total cpu time : 15418.0 secs av.it.: 13.7 thresh= 1.004E-03 alpha_mix = 0.700 |ddv_scf|^2 = 9.356E-04 iter # 3 total cpu time : 15432.2 secs av.it.: 11.9 thresh= 3.059E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.539E-06 iter # 4 total cpu time : 15445.6 secs av.it.: 12.9 thresh= 1.593E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.907E-09 iter # 5 total cpu time : 15459.5 secs av.it.: 13.3 thresh= 8.892E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.993E-10 iter # 6 total cpu time : 15474.3 secs av.it.: 12.7 thresh= 1.730E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.588E-12 iter # 7 total cpu time : 15488.5 secs av.it.: 13.7 thresh= 2.567E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.742E-11 iter # 8 total cpu time : 15501.8 secs av.it.: 12.0 thresh= 5.236E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.626E-13 iter # 9 total cpu time : 15515.2 secs av.it.: 12.7 thresh= 7.501E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.919E-13 iter # 10 total cpu time : 15528.1 secs av.it.: 12.0 thresh= 7.014E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.710E-14 iter # 11 total cpu time : 15541.6 secs av.it.: 12.3 thresh= 1.646E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.035E-16 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 15553.3 secs av.it.: 9.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.564E-04 iter # 2 total cpu time : 15568.1 secs av.it.: 13.8 thresh= 1.888E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.618E-03 iter # 3 total cpu time : 15581.5 secs av.it.: 12.0 thresh= 5.116E-03 alpha_mix = 0.700 |ddv_scf|^2 = 4.041E-05 iter # 4 total cpu time : 15595.0 secs av.it.: 12.8 thresh= 6.357E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.008E-07 iter # 5 total cpu time : 15608.9 secs av.it.: 13.0 thresh= 3.176E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.876E-10 iter # 6 total cpu time : 15623.5 secs av.it.: 14.1 thresh= 1.696E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.310E-11 iter # 7 total cpu time : 15637.6 secs av.it.: 13.3 thresh= 4.807E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.650E-11 iter # 8 total cpu time : 15650.6 secs av.it.: 12.3 thresh= 4.062E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.737E-12 iter # 9 total cpu time : 15664.3 secs av.it.: 12.7 thresh= 1.318E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.703E-14 iter # 10 total cpu time : 15678.8 secs av.it.: 14.0 thresh= 1.644E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.063E-14 iter # 11 total cpu time : 15692.5 secs av.it.: 12.7 thresh= 1.750E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.503E-16 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 15701.2 secs av.it.: 6.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.582E-06 iter # 2 total cpu time : 15714.5 secs av.it.: 12.3 thresh= 1.258E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.167E-08 iter # 3 total cpu time : 15729.3 secs av.it.: 12.7 thresh= 2.041E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.227E-09 iter # 4 total cpu time : 15740.8 secs av.it.: 10.5 thresh= 4.719E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.621E-11 iter # 5 total cpu time : 15753.2 secs av.it.: 11.1 thresh= 4.026E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.289E-13 iter # 6 total cpu time : 15765.9 secs av.it.: 11.6 thresh= 4.784E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.871E-16 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 15776.8 secs av.it.: 8.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.672E-05 iter # 2 total cpu time : 15791.4 secs av.it.: 13.2 thresh= 4.090E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.204E-07 iter # 3 total cpu time : 15806.5 secs av.it.: 13.5 thresh= 7.876E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.540E-09 iter # 4 total cpu time : 15820.8 secs av.it.: 13.4 thresh= 7.443E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.595E-11 iter # 5 total cpu time : 15835.4 secs av.it.: 13.8 thresh= 5.996E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.746E-13 iter # 6 total cpu time : 15849.2 secs av.it.: 13.0 thresh= 5.240E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.089E-15 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 15861.8 secs av.it.: 9.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.597E-04 iter # 2 total cpu time : 15875.9 secs av.it.: 13.3 thresh= 2.366E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.804E-03 iter # 3 total cpu time : 15888.7 secs av.it.: 11.7 thresh= 4.248E-03 alpha_mix = 0.700 |ddv_scf|^2 = 9.974E-06 iter # 4 total cpu time : 15902.9 secs av.it.: 12.6 thresh= 3.158E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.588E-08 iter # 5 total cpu time : 15916.8 secs av.it.: 13.3 thresh= 1.260E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.094E-10 iter # 6 total cpu time : 15931.1 secs av.it.: 13.1 thresh= 2.663E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.108E-11 iter # 7 total cpu time : 15944.4 secs av.it.: 12.6 thresh= 4.591E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.128E-12 iter # 8 total cpu time : 15957.7 secs av.it.: 12.6 thresh= 2.264E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.203E-12 iter # 9 total cpu time : 15971.0 secs av.it.: 12.3 thresh= 1.484E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.990E-14 iter # 10 total cpu time : 15984.9 secs av.it.: 13.2 thresh= 1.998E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.200E-14 iter # 11 total cpu time : 15997.9 secs av.it.: 12.0 thresh= 1.483E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.851E-16 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 16007.7 secs av.it.: 6.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.980E-05 iter # 2 total cpu time : 16021.6 secs av.it.: 13.1 thresh= 4.450E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.867E-05 iter # 3 total cpu time : 16035.4 secs av.it.: 11.8 thresh= 6.977E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.065E-06 iter # 4 total cpu time : 16048.4 secs av.it.: 12.3 thresh= 1.032E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.380E-08 iter # 5 total cpu time : 16062.0 secs av.it.: 12.7 thresh= 1.175E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.238E-10 iter # 6 total cpu time : 16075.6 secs av.it.: 12.7 thresh= 1.799E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.005E-12 iter # 7 total cpu time : 16088.3 secs av.it.: 11.8 thresh= 1.734E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.549E-13 iter # 8 total cpu time : 16102.4 secs av.it.: 13.2 thresh= 6.744E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.079E-12 iter # 9 total cpu time : 16115.0 secs av.it.: 11.7 thresh= 1.039E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.584E-15 End of self-consistent calculation Convergence has been achieved Number of q in the star = 3 List of q in the star: 1 0.000000000 0.329914439 -0.513111151 2 0.285714286 -0.164957220 -0.513111151 3 -0.285714286 -0.164957220 -0.513111151 In addition there is the -q list: 1 0.000000000 -0.329914439 0.513111151 2 -0.285714286 0.164957220 0.513111151 3 0.285714286 0.164957220 0.513111151 Diagonalizing the dynamical matrix q = ( 0.000000000 0.329914439 -0.513111151 ) ************************************************************************** freq ( 1) = 5.903920 [THz] = 196.933584 [cm-1] freq ( 2) = 6.284452 [THz] = 209.626743 [cm-1] freq ( 3) = 7.696324 [THz] = 256.721751 [cm-1] freq ( 4) = 17.453036 [THz] = 582.170625 [cm-1] freq ( 5) = 18.442815 [THz] = 615.186076 [cm-1] freq ( 6) = 20.976630 [THz] = 699.705052 [cm-1] ************************************************************************** Mode symmetry, C_2v (mm2) point group: freq ( 1- 1) = 196.9 [cm-1] --> B_1 D_3 S_3 freq ( 2- 2) = 209.6 [cm-1] --> A_1 D_1 S_1 freq ( 3- 3) = 256.7 [cm-1] --> B_2 D_4 S_4 freq ( 4- 4) = 582.2 [cm-1] --> A_2 D_2 S_2 freq ( 5- 5) = 615.2 [cm-1] --> B_2 D_4 S_4 freq ( 6- 6) = 699.7 [cm-1] --> A_1 D_1 S_1 Calculation of q = 0.0000000 0.4948717 0.0000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 308 153 54 7382 2602 550 Max 309 156 55 7385 2603 553 Sum 925 463 163 22151 7807 1653 Using Slab Decomposition Title: default bravais-lattice index = 0 lattice parameter (alat) = 5.5247 a.u. unit-cell volume = 142.3047 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 13 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 440.0000 Ry Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.524717 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.974448 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 0.000000 1.026222 ) PseudoPot. # 1 for W read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/W_pbe_v1.2.uspp.F.UPF MD5 check sum: 9c083fa34c2a2ea0f02f1f893e16e1c8 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 923 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.350 1.350 1.350 1.350 1.350 1.350 1.350 PseudoPot. # 2 for C read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/C.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 5d2aebdfa2cae82b50a7e79e9516da0f Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.1 Shape of augmentation charge: PSQ Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential W 14.00 183.84000 W ( 1.00) C 4.00 12.01100 C ( 1.00) 12 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 W tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 C tau( 2) = ( 0.5000000 0.2886751 0.4872239 ) number of k points= 4620 Methfessel-Paxton smearing, width (Ry)= 0.0019 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 22151 G-vectors FFT dimensions: ( 40, 40, 36) Smooth grid: 7807 G-vectors FFT dimensions: ( 27, 27, 25) Estimated max dynamical RAM per process > 16.51 MB Estimated total dynamical RAM > 396.30 MB The potential is recalculated from file : ./_ph0/WC.save/charge-density negative rho (up, down): 6.721E-02 0.000E+00 Starting wfcs are 17 atomic wfcs Checking if some PAW data can be deallocated... Band Structure Calculation Davidson diagonalization with overlap ethr = 5.56E-11, avg # of iterations = 12.6 total cpu time spent up to now is 629.2 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 20.2697 ev Writing output data file ./_ph0/WC.save/ default bravais-lattice index = 0 lattice parameter (alat) = 5.5247 a.u. unit-cell volume = 142.3047 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 55.0000 Ry charge density cut-off = 440.0000 Ry convergence threshold = 5.0E-15 beta = 0.7000 number of iterations used = 4 Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.52472 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.0000 0.0000 0.0000 ) a(2) = ( -0.5000 0.8660 0.0000 ) a(3) = ( 0.0000 0.0000 0.9744 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.0000 0.5774 0.0000 ) b(2) = ( 0.0000 1.1547 0.0000 ) b(3) = ( 0.0000 0.0000 1.0262 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 W 183.8400 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 C 12.0110 tau( 2) = ( 0.50000 0.28868 0.48722 ) Computing dynamical matrix for q = ( 0.0000000 0.4948717 0.0000000 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 340.1833 ( 7385 G-vectors) FFT grid: ( 40, 40, 36) G cutoff = 170.0917 ( 2602 G-vectors) smooth grid: ( 27, 27, 25) number of k points= 4620 Methfessel-Paxton smearing, width (Ry)= 0.0019 PseudoPot. # 1 for W read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/W_pbe_v1.2.uspp.F.UPF MD5 check sum: 9c083fa34c2a2ea0f02f1f893e16e1c8 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 923 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.350 1.350 1.350 1.350 1.350 1.350 1.350 PseudoPot. # 2 for C read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/C.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 5d2aebdfa2cae82b50a7e79e9516da0f Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.1 Shape of augmentation charge: PSQ Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients Mode symmetry, C_2v (mm2) point group: Atomic displacements: There are 6 irreducible representations Representation 1 1 modes - To be done Representation 2 1 modes - To be done Representation 3 1 modes - To be done Representation 4 1 modes - To be done Representation 5 1 modes - To be done Representation 6 1 modes - To be done Alpha used in Ewald sum = 2.8000 negative rho (up, down): 6.721E-02 0.000E+00 PHONON : 4h15m CPU 4h29m WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 16167.7 secs av.it.: 10.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.837E-03 iter # 2 total cpu time : 16182.0 secs av.it.: 13.6 thresh= 4.286E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.889E-02 iter # 3 total cpu time : 16196.7 secs av.it.: 12.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.589E-04 iter # 4 total cpu time : 16209.4 secs av.it.: 12.0 thresh= 2.364E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.321E-06 iter # 5 total cpu time : 16223.1 secs av.it.: 13.0 thresh= 2.514E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.168E-07 iter # 6 total cpu time : 16237.5 secs av.it.: 13.0 thresh= 3.418E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.065E-09 iter # 7 total cpu time : 16251.3 secs av.it.: 13.1 thresh= 4.544E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.258E-10 iter # 8 total cpu time : 16266.1 secs av.it.: 13.5 thresh= 2.293E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.884E-09 iter # 9 total cpu time : 16278.7 secs av.it.: 11.8 thresh= 5.370E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.710E-11 iter # 10 total cpu time : 16292.4 secs av.it.: 12.9 thresh= 5.206E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.186E-11 iter # 11 total cpu time : 16305.6 secs av.it.: 11.9 thresh= 7.865E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.982E-12 iter # 12 total cpu time : 16319.6 secs av.it.: 13.4 thresh= 1.408E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.902E-12 iter # 13 total cpu time : 16333.2 secs av.it.: 12.2 thresh= 1.379E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.716E-14 iter # 14 total cpu time : 16346.4 secs av.it.: 12.4 thresh= 1.928E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.017E-15 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 16356.4 secs av.it.: 7.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.239E-04 iter # 2 total cpu time : 16370.8 secs av.it.: 13.6 thresh= 1.496E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.266E-03 iter # 3 total cpu time : 16383.8 secs av.it.: 11.4 thresh= 5.715E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.619E-05 iter # 4 total cpu time : 16397.1 secs av.it.: 12.2 thresh= 4.023E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.258E-06 iter # 5 total cpu time : 16410.8 secs av.it.: 12.7 thresh= 1.122E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.946E-08 iter # 6 total cpu time : 16425.5 secs av.it.: 13.0 thresh= 2.224E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.519E-10 iter # 7 total cpu time : 16439.4 secs av.it.: 13.0 thresh= 2.919E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.961E-10 iter # 8 total cpu time : 16453.2 secs av.it.: 13.0 thresh= 1.400E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.661E-10 iter # 9 total cpu time : 16465.8 secs av.it.: 11.4 thresh= 2.581E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.205E-11 iter # 10 total cpu time : 16479.3 secs av.it.: 12.4 thresh= 6.485E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.797E-12 iter # 11 total cpu time : 16493.8 secs av.it.: 13.2 thresh= 1.949E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.807E-12 iter # 12 total cpu time : 16507.4 secs av.it.: 12.8 thresh= 1.675E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.982E-13 iter # 13 total cpu time : 16522.6 secs av.it.: 12.7 thresh= 7.058E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.100E-13 iter # 14 total cpu time : 16536.2 secs av.it.: 12.6 thresh= 3.316E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.818E-15 iter # 15 total cpu time : 16550.3 secs av.it.: 13.4 thresh= 7.628E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.467E-14 iter # 16 total cpu time : 16564.1 secs av.it.: 11.9 thresh= 1.211E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.288E-15 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 16572.8 secs av.it.: 6.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.878E-06 iter # 2 total cpu time : 16587.1 secs av.it.: 13.1 thresh= 1.696E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.065E-07 iter # 3 total cpu time : 16602.0 secs av.it.: 13.0 thresh= 5.536E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.054E-09 iter # 4 total cpu time : 16615.4 secs av.it.: 12.2 thresh= 6.367E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.204E-10 iter # 5 total cpu time : 16628.2 secs av.it.: 11.6 thresh= 1.097E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.272E-12 iter # 6 total cpu time : 16640.6 secs av.it.: 11.1 thresh= 1.507E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.748E-16 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 16651.5 secs av.it.: 8.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.035E-05 iter # 2 total cpu time : 16666.5 secs av.it.: 13.1 thresh= 5.509E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.557E-06 iter # 3 total cpu time : 16680.6 secs av.it.: 13.1 thresh= 1.886E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.133E-09 iter # 4 total cpu time : 16695.1 secs av.it.: 13.5 thresh= 9.019E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.831E-11 iter # 5 total cpu time : 16709.6 secs av.it.: 13.5 thresh= 8.849E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.063E-12 iter # 6 total cpu time : 16723.5 secs av.it.: 13.0 thresh= 1.436E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.830E-14 iter # 7 total cpu time : 16737.4 secs av.it.: 12.9 thresh= 1.353E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.266E-16 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 16748.2 secs av.it.: 8.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.547E-05 iter # 2 total cpu time : 16762.1 secs av.it.: 13.2 thresh= 3.934E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.754E-07 iter # 3 total cpu time : 16777.8 secs av.it.: 13.5 thresh= 7.586E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.171E-09 iter # 4 total cpu time : 16792.4 secs av.it.: 13.5 thresh= 7.856E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.134E-11 iter # 5 total cpu time : 16806.8 secs av.it.: 13.5 thresh= 8.446E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.180E-12 iter # 6 total cpu time : 16820.7 secs av.it.: 13.1 thresh= 1.477E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.674E-14 iter # 7 total cpu time : 16834.5 secs av.it.: 12.5 thresh= 1.635E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.343E-15 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 16843.7 secs av.it.: 6.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.698E-06 iter # 2 total cpu time : 16857.9 secs av.it.: 13.0 thresh= 1.303E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.640E-08 iter # 3 total cpu time : 16873.4 secs av.it.: 13.3 thresh= 2.577E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.679E-09 iter # 4 total cpu time : 16886.8 secs av.it.: 12.2 thresh= 5.176E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.015E-11 iter # 5 total cpu time : 16900.9 secs av.it.: 12.9 thresh= 7.755E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.275E-12 iter # 6 total cpu time : 16913.9 secs av.it.: 11.5 thresh= 1.508E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.513E-14 iter # 7 total cpu time : 16927.3 secs av.it.: 12.3 thresh= 1.230E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.634E-17 End of self-consistent calculation Convergence has been achieved Number of q in the star = 3 List of q in the star: 1 0.000000000 0.494871659 0.000000000 2 0.428571429 -0.247435830 0.000000000 3 -0.428571429 -0.247435830 0.000000000 In addition there is the -q list: 1 0.000000000 -0.494871659 0.000000000 2 -0.428571429 0.247435830 0.000000000 3 0.428571429 0.247435830 0.000000000 Diagonalizing the dynamical matrix q = ( 0.000000000 0.494871659 0.000000000 ) ************************************************************************** freq ( 1) = 4.983254 [THz] = 166.223464 [cm-1] freq ( 2) = 5.380666 [THz] = 179.479695 [cm-1] freq ( 3) = 7.763263 [THz] = 258.954587 [cm-1] freq ( 4) = 17.717241 [THz] = 590.983556 [cm-1] freq ( 5) = 18.673753 [THz] = 622.889343 [cm-1] freq ( 6) = 20.532280 [THz] = 684.883125 [cm-1] ************************************************************************** Mode symmetry, C_2v (mm2) point group: freq ( 1- 1) = 166.2 [cm-1] --> B_1 D_3 S_3 freq ( 2- 2) = 179.5 [cm-1] --> B_2 D_4 S_4 freq ( 3- 3) = 259.0 [cm-1] --> A_1 D_1 S_1 freq ( 4- 4) = 591.0 [cm-1] --> B_1 D_3 S_3 freq ( 5- 5) = 622.9 [cm-1] --> B_2 D_4 S_4 freq ( 6- 6) = 684.9 [cm-1] --> A_1 D_1 S_1 Calculation of q = 0.0000000 0.4948717 0.1282778 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 308 153 54 7382 2602 550 Max 309 156 55 7385 2603 553 Sum 925 463 163 22151 7807 1653 Using Slab Decomposition Title: default bravais-lattice index = 0 lattice parameter (alat) = 5.5247 a.u. unit-cell volume = 142.3047 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 13 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 440.0000 Ry Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.524717 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.974448 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 0.000000 1.026222 ) PseudoPot. # 1 for W read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/W_pbe_v1.2.uspp.F.UPF MD5 check sum: 9c083fa34c2a2ea0f02f1f893e16e1c8 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 923 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.350 1.350 1.350 1.350 1.350 1.350 1.350 PseudoPot. # 2 for C read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/C.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 5d2aebdfa2cae82b50a7e79e9516da0f Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.1 Shape of augmentation charge: PSQ Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential W 14.00 183.84000 W ( 1.00) C 4.00 12.01100 C ( 1.00) 12 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 W tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 C tau( 2) = ( 0.5000000 0.2886751 0.4872239 ) number of k points= 8820 Methfessel-Paxton smearing, width (Ry)= 0.0019 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 22151 G-vectors FFT dimensions: ( 40, 40, 36) Smooth grid: 7807 G-vectors FFT dimensions: ( 27, 27, 25) Estimated max dynamical RAM per process > 16.52 MB Estimated total dynamical RAM > 396.58 MB The potential is recalculated from file : ./_ph0/WC.save/charge-density negative rho (up, down): 6.721E-02 0.000E+00 Starting wfcs are 17 atomic wfcs Checking if some PAW data can be deallocated... Band Structure Calculation Davidson diagonalization with overlap ethr = 5.56E-11, avg # of iterations = 12.7 total cpu time spent up to now is 692.7 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 20.2697 ev Writing output data file ./_ph0/WC.save/ default bravais-lattice index = 0 lattice parameter (alat) = 5.5247 a.u. unit-cell volume = 142.3047 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 55.0000 Ry charge density cut-off = 440.0000 Ry convergence threshold = 5.0E-15 beta = 0.7000 number of iterations used = 4 Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.52472 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.0000 0.0000 0.0000 ) a(2) = ( -0.5000 0.8660 0.0000 ) a(3) = ( 0.0000 0.0000 0.9744 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.0000 0.5774 0.0000 ) b(2) = ( 0.0000 1.1547 0.0000 ) b(3) = ( 0.0000 0.0000 1.0262 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 W 183.8400 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 C 12.0110 tau( 2) = ( 0.50000 0.28868 0.48722 ) Computing dynamical matrix for q = ( 0.0000000 0.4948717 0.1282778 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 340.1833 ( 7385 G-vectors) FFT grid: ( 40, 40, 36) G cutoff = 170.0917 ( 2602 G-vectors) smooth grid: ( 27, 27, 25) number of k points= 8820 Methfessel-Paxton smearing, width (Ry)= 0.0019 PseudoPot. # 1 for W read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/W_pbe_v1.2.uspp.F.UPF MD5 check sum: 9c083fa34c2a2ea0f02f1f893e16e1c8 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 923 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.350 1.350 1.350 1.350 1.350 1.350 1.350 PseudoPot. # 2 for C read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/C.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 5d2aebdfa2cae82b50a7e79e9516da0f Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.1 Shape of augmentation charge: PSQ Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients Mode symmetry, C_s (m) point group: Atomic displacements: There are 6 irreducible representations Representation 1 1 modes - To be done Representation 2 1 modes - To be done Representation 3 1 modes - To be done Representation 4 1 modes - To be done Representation 5 1 modes - To be done Representation 6 1 modes - To be done Alpha used in Ewald sum = 2.8000 negative rho (up, down): 6.721E-02 0.000E+00 PHONON : 4h28m CPU 4h43m WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 17026.6 secs av.it.: 9.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.556E-04 iter # 2 total cpu time : 17057.5 secs av.it.: 14.0 thresh= 1.247E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.710E-03 iter # 3 total cpu time : 17083.1 secs av.it.: 11.9 thresh= 4.135E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.561E-05 iter # 4 total cpu time : 17110.7 secs av.it.: 13.1 thresh= 3.950E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.590E-06 iter # 5 total cpu time : 17137.9 secs av.it.: 12.8 thresh= 1.609E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.643E-08 iter # 6 total cpu time : 17164.4 secs av.it.: 13.4 thresh= 2.577E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.322E-09 iter # 7 total cpu time : 17193.5 secs av.it.: 14.0 thresh= 4.819E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.356E-11 iter # 8 total cpu time : 17228.2 secs av.it.: 14.1 thresh= 7.318E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.428E-12 iter # 9 total cpu time : 17262.0 secs av.it.: 13.8 thresh= 2.535E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.252E-11 iter # 10 total cpu time : 17287.8 secs av.it.: 11.9 thresh= 7.247E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.250E-12 iter # 11 total cpu time : 17313.6 secs av.it.: 12.5 thresh= 1.500E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.342E-13 iter # 12 total cpu time : 17340.6 secs av.it.: 13.3 thresh= 3.664E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.252E-14 iter # 13 total cpu time : 17366.9 secs av.it.: 12.8 thresh= 2.292E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.898E-15 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 17385.1 secs av.it.: 6.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.862E-05 iter # 2 total cpu time : 17415.5 secs av.it.: 13.9 thresh= 4.315E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.115E-04 iter # 3 total cpu time : 17440.1 secs av.it.: 11.9 thresh= 1.454E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.834E-06 iter # 4 total cpu time : 17466.7 secs av.it.: 13.2 thresh= 1.354E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.119E-07 iter # 5 total cpu time : 17493.8 secs av.it.: 13.1 thresh= 5.585E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.411E-08 iter # 6 total cpu time : 17521.5 secs av.it.: 13.6 thresh= 1.188E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.129E-10 iter # 7 total cpu time : 17549.3 secs av.it.: 13.6 thresh= 3.021E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.933E-11 iter # 8 total cpu time : 17576.5 secs av.it.: 13.5 thresh= 6.272E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.069E-11 iter # 9 total cpu time : 17603.8 secs av.it.: 13.3 thresh= 5.540E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.307E-11 iter # 10 total cpu time : 17629.4 secs av.it.: 12.0 thresh= 9.114E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.149E-11 iter # 11 total cpu time : 17655.0 secs av.it.: 12.1 thresh= 3.389E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.243E-13 iter # 12 total cpu time : 17682.4 secs av.it.: 13.3 thresh= 5.695E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.171E-14 iter # 13 total cpu time : 17709.8 secs av.it.: 13.2 thresh= 2.678E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.151E-14 iter # 14 total cpu time : 17736.6 secs av.it.: 13.1 thresh= 1.073E-08 alpha_mix = 0.700 |ddv_scf|^2 = 9.699E-16 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 17760.7 secs av.it.: 10.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.400E-03 iter # 2 total cpu time : 17793.9 secs av.it.: 13.9 thresh= 3.742E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.234E-02 iter # 3 total cpu time : 17820.0 secs av.it.: 12.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.252E-04 iter # 4 total cpu time : 17846.3 secs av.it.: 12.3 thresh= 2.062E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.902E-06 iter # 5 total cpu time : 17873.3 secs av.it.: 13.3 thresh= 2.429E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.097E-08 iter # 6 total cpu time : 17901.6 secs av.it.: 13.5 thresh= 2.664E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.841E-09 iter # 7 total cpu time : 17929.2 secs av.it.: 13.5 thresh= 4.291E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.152E-10 iter # 8 total cpu time : 17958.6 secs av.it.: 14.4 thresh= 1.074E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.230E-10 iter # 9 total cpu time : 17983.9 secs av.it.: 12.0 thresh= 2.869E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.105E-11 iter # 10 total cpu time : 18011.0 secs av.it.: 13.5 thresh= 5.572E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.063E-11 iter # 11 total cpu time : 18037.5 secs av.it.: 12.1 thresh= 8.980E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.426E-12 iter # 12 total cpu time : 18066.1 secs av.it.: 13.5 thresh= 1.558E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.120E-13 iter # 13 total cpu time : 18094.8 secs av.it.: 13.2 thresh= 5.586E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.871E-14 iter # 14 total cpu time : 18121.2 secs av.it.: 13.1 thresh= 2.423E-08 alpha_mix = 0.700 |ddv_scf|^2 = 9.369E-15 iter # 15 total cpu time : 18149.6 secs av.it.: 13.3 thresh= 9.679E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.317E-15 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 18169.9 secs av.it.: 7.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.668E-04 iter # 2 total cpu time : 18199.8 secs av.it.: 13.9 thresh= 1.291E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.141E-03 iter # 3 total cpu time : 18224.2 secs av.it.: 11.8 thresh= 4.627E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.303E-05 iter # 4 total cpu time : 18251.5 secs av.it.: 12.4 thresh= 3.609E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.665E-07 iter # 5 total cpu time : 18279.5 secs av.it.: 13.2 thresh= 9.831E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.369E-08 iter # 6 total cpu time : 18308.0 secs av.it.: 13.4 thresh= 1.835E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.468E-10 iter # 7 total cpu time : 18336.9 secs av.it.: 13.5 thresh= 2.910E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.872E-10 iter # 8 total cpu time : 18364.4 secs av.it.: 13.6 thresh= 1.368E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.370E-10 iter # 9 total cpu time : 18390.0 secs av.it.: 11.9 thresh= 2.715E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.743E-11 iter # 10 total cpu time : 18418.4 secs av.it.: 12.7 thresh= 7.578E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.749E-12 iter # 11 total cpu time : 18447.3 secs av.it.: 13.6 thresh= 2.398E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.217E-12 iter # 12 total cpu time : 18473.4 secs av.it.: 12.7 thresh= 2.686E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.170E-13 iter # 13 total cpu time : 18501.3 secs av.it.: 13.3 thresh= 5.630E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.281E-14 iter # 14 total cpu time : 18529.2 secs av.it.: 13.5 thresh= 2.069E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.587E-14 iter # 15 total cpu time : 18556.6 secs av.it.: 12.8 thresh= 1.608E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.221E-14 iter # 16 total cpu time : 18583.4 secs av.it.: 12.6 thresh= 1.105E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.428E-15 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 18601.0 secs av.it.: 6.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.715E-06 iter # 2 total cpu time : 18631.6 secs av.it.: 13.3 thresh= 1.648E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.627E-07 iter # 3 total cpu time : 18660.6 secs av.it.: 13.3 thresh= 5.125E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.966E-09 iter # 4 total cpu time : 18688.4 secs av.it.: 12.5 thresh= 6.298E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.289E-10 iter # 5 total cpu time : 18714.0 secs av.it.: 12.0 thresh= 1.135E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.380E-12 iter # 6 total cpu time : 18739.3 secs av.it.: 11.3 thresh= 1.543E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.459E-15 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 18762.0 secs av.it.: 8.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.862E-05 iter # 2 total cpu time : 18790.5 secs av.it.: 13.4 thresh= 5.350E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.076E-06 iter # 3 total cpu time : 18818.6 secs av.it.: 13.4 thresh= 1.754E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.042E-09 iter # 4 total cpu time : 18847.5 secs av.it.: 13.6 thresh= 8.968E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.087E-11 iter # 5 total cpu time : 18876.5 secs av.it.: 13.7 thresh= 9.532E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.390E-12 iter # 6 total cpu time : 18905.1 secs av.it.: 13.3 thresh= 1.546E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.291E-14 iter # 7 total cpu time : 18931.6 secs av.it.: 13.1 thresh= 1.514E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.021E-15 End of self-consistent calculation Convergence has been achieved Number of q in the star = 6 List of q in the star: 1 0.000000000 0.494871659 0.128277788 2 0.000000000 0.494871659 -0.128277788 3 0.428571429 -0.247435830 0.128277788 4 -0.428571429 -0.247435830 0.128277788 5 0.428571429 -0.247435830 -0.128277788 6 -0.428571429 -0.247435830 -0.128277788 In addition there is the -q list: 1 0.000000000 -0.494871659 -0.128277788 2 0.000000000 -0.494871659 0.128277788 3 -0.428571429 0.247435830 -0.128277788 4 0.428571429 0.247435830 -0.128277788 5 -0.428571429 0.247435830 0.128277788 6 0.428571429 0.247435830 0.128277788 Diagonalizing the dynamical matrix q = ( 0.000000000 0.494871659 0.128277788 ) ************************************************************************** freq ( 1) = 5.191569 [THz] = 173.172088 [cm-1] freq ( 2) = 5.663620 [THz] = 188.918037 [cm-1] freq ( 3) = 7.630590 [THz] = 254.529097 [cm-1] freq ( 4) = 17.791687 [THz] = 593.466806 [cm-1] freq ( 5) = 18.684093 [THz] = 623.234253 [cm-1] freq ( 6) = 20.513278 [THz] = 684.249289 [cm-1] ************************************************************************** Mode symmetry, C_s (m) point group: freq ( 1- 1) = 173.2 [cm-1] --> A'' freq ( 2- 2) = 188.9 [cm-1] --> A' freq ( 3- 3) = 254.5 [cm-1] --> A' freq ( 4- 4) = 593.5 [cm-1] --> A'' freq ( 5- 5) = 623.2 [cm-1] --> A' freq ( 6- 6) = 684.2 [cm-1] --> A' Calculation of q = 0.0000000 0.4948717 0.2565556 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 308 153 54 7382 2602 574 Max 309 156 55 7385 2603 577 Sum 925 463 163 22151 7807 1725 Using Slab Decomposition Title: default bravais-lattice index = 0 lattice parameter (alat) = 5.5247 a.u. unit-cell volume = 142.3047 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 13 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 440.0000 Ry Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.524717 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.974448 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 0.000000 1.026222 ) PseudoPot. # 1 for W read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/W_pbe_v1.2.uspp.F.UPF MD5 check sum: 9c083fa34c2a2ea0f02f1f893e16e1c8 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 923 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.350 1.350 1.350 1.350 1.350 1.350 1.350 PseudoPot. # 2 for C read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/C.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 5d2aebdfa2cae82b50a7e79e9516da0f Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.1 Shape of augmentation charge: PSQ Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential W 14.00 183.84000 W ( 1.00) C 4.00 12.01100 C ( 1.00) 12 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 W tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 C tau( 2) = ( 0.5000000 0.2886751 0.4872239 ) number of k points= 8820 Methfessel-Paxton smearing, width (Ry)= 0.0019 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 22151 G-vectors FFT dimensions: ( 40, 40, 36) Smooth grid: 7807 G-vectors FFT dimensions: ( 27, 27, 25) Estimated max dynamical RAM per process > 16.55 MB Estimated total dynamical RAM > 397.14 MB The potential is recalculated from file : ./_ph0/WC.save/charge-density negative rho (up, down): 6.721E-02 0.000E+00 Starting wfcs are 17 atomic wfcs Checking if some PAW data can be deallocated... Band Structure Calculation Davidson diagonalization with overlap ethr = 5.56E-11, avg # of iterations = 12.7 total cpu time spent up to now is 755.6 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 20.2697 ev Writing output data file ./_ph0/WC.save/ default bravais-lattice index = 0 lattice parameter (alat) = 5.5247 a.u. unit-cell volume = 142.3047 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 55.0000 Ry charge density cut-off = 440.0000 Ry convergence threshold = 5.0E-15 beta = 0.7000 number of iterations used = 4 Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.52472 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.0000 0.0000 0.0000 ) a(2) = ( -0.5000 0.8660 0.0000 ) a(3) = ( 0.0000 0.0000 0.9744 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.0000 0.5774 0.0000 ) b(2) = ( 0.0000 1.1547 0.0000 ) b(3) = ( 0.0000 0.0000 1.0262 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 W 183.8400 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 C 12.0110 tau( 2) = ( 0.50000 0.28868 0.48722 ) Computing dynamical matrix for q = ( 0.0000000 0.4948717 0.2565556 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 340.1833 ( 7385 G-vectors) FFT grid: ( 40, 40, 36) G cutoff = 170.0917 ( 2602 G-vectors) smooth grid: ( 27, 27, 25) number of k points= 8820 Methfessel-Paxton smearing, width (Ry)= 0.0019 PseudoPot. # 1 for W read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/W_pbe_v1.2.uspp.F.UPF MD5 check sum: 9c083fa34c2a2ea0f02f1f893e16e1c8 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 923 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.350 1.350 1.350 1.350 1.350 1.350 1.350 PseudoPot. # 2 for C read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/C.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 5d2aebdfa2cae82b50a7e79e9516da0f Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.1 Shape of augmentation charge: PSQ Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients Mode symmetry, C_s (m) point group: Atomic displacements: There are 6 irreducible representations Representation 1 1 modes - To be done Representation 2 1 modes - To be done Representation 3 1 modes - To be done Representation 4 1 modes - To be done Representation 5 1 modes - To be done Representation 6 1 modes - To be done Alpha used in Ewald sum = 2.8000 negative rho (up, down): 6.721E-02 0.000E+00 PHONON : 5h 0m CPU 5h16m WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 19031.3 secs av.it.: 9.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.603E-04 iter # 2 total cpu time : 19061.8 secs av.it.: 14.1 thresh= 1.614E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.943E-03 iter # 3 total cpu time : 19087.9 secs av.it.: 12.3 thresh= 4.408E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.773E-05 iter # 4 total cpu time : 19114.9 secs av.it.: 13.1 thresh= 6.142E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.739E-06 iter # 5 total cpu time : 19141.5 secs av.it.: 13.1 thresh= 1.655E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.596E-08 iter # 6 total cpu time : 19170.6 secs av.it.: 13.5 thresh= 2.366E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.972E-09 iter # 7 total cpu time : 19199.0 secs av.it.: 13.8 thresh= 5.452E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.052E-11 iter # 8 total cpu time : 19227.9 secs av.it.: 14.3 thresh= 7.779E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.304E-12 iter # 9 total cpu time : 19256.4 secs av.it.: 13.8 thresh= 2.511E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.788E-11 iter # 10 total cpu time : 19282.6 secs av.it.: 12.9 thresh= 4.229E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.356E-11 iter # 11 total cpu time : 19308.4 secs av.it.: 12.5 thresh= 3.683E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.025E-13 iter # 12 total cpu time : 19336.4 secs av.it.: 13.7 thresh= 3.201E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.720E-14 iter # 13 total cpu time : 19364.0 secs av.it.: 13.3 thresh= 1.929E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.745E-15 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 19383.5 secs av.it.: 7.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.092E-05 iter # 2 total cpu time : 19412.9 secs av.it.: 14.0 thresh= 5.561E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.599E-04 iter # 3 total cpu time : 19439.0 secs av.it.: 12.2 thresh= 1.612E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.419E-06 iter # 4 total cpu time : 19467.2 secs av.it.: 13.2 thresh= 1.849E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.967E-07 iter # 5 total cpu time : 19496.9 secs av.it.: 13.4 thresh= 4.435E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.262E-08 iter # 6 total cpu time : 19524.9 secs av.it.: 13.6 thresh= 1.504E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.038E-09 iter # 7 total cpu time : 19552.8 secs av.it.: 13.6 thresh= 3.222E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.996E-11 iter # 8 total cpu time : 19582.5 secs av.it.: 13.5 thresh= 8.942E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.030E-12 iter # 9 total cpu time : 19611.2 secs av.it.: 13.8 thresh= 3.005E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.736E-11 iter # 10 total cpu time : 19637.1 secs av.it.: 12.2 thresh= 7.574E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.400E-13 iter # 11 total cpu time : 19665.6 secs av.it.: 13.7 thresh= 3.741E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.913E-14 iter # 12 total cpu time : 19692.6 secs av.it.: 13.3 thresh= 2.985E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.895E-14 iter # 13 total cpu time : 19721.2 secs av.it.: 13.5 thresh= 1.702E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.058E-14 iter # 14 total cpu time : 19748.6 secs av.it.: 12.9 thresh= 1.029E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.965E-15 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 19772.5 secs av.it.: 10.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.028E-04 iter # 2 total cpu time : 19802.5 secs av.it.: 14.1 thresh= 2.651E-03 alpha_mix = 0.700 |ddv_scf|^2 = 4.013E-03 iter # 3 total cpu time : 19828.2 secs av.it.: 12.4 thresh= 6.335E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.044E-04 iter # 4 total cpu time : 19854.7 secs av.it.: 12.6 thresh= 1.430E-03 alpha_mix = 0.700 |ddv_scf|^2 = 4.923E-06 iter # 5 total cpu time : 19881.9 secs av.it.: 13.3 thresh= 2.219E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.278E-08 iter # 6 total cpu time : 19911.2 secs av.it.: 13.9 thresh= 1.810E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.592E-09 iter # 7 total cpu time : 19938.7 secs av.it.: 13.7 thresh= 5.091E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.592E-11 iter # 8 total cpu time : 19967.5 secs av.it.: 14.3 thresh= 8.713E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.192E-12 iter # 9 total cpu time : 19995.8 secs av.it.: 14.0 thresh= 2.682E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.783E-11 iter # 10 total cpu time : 20021.8 secs av.it.: 12.5 thresh= 4.222E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.636E-12 iter # 11 total cpu time : 20049.2 secs av.it.: 13.5 thresh= 1.279E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.477E-13 iter # 12 total cpu time : 20076.6 secs av.it.: 13.3 thresh= 7.401E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.884E-13 iter # 13 total cpu time : 20102.3 secs av.it.: 12.5 thresh= 5.371E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.978E-14 iter # 14 total cpu time : 20129.6 secs av.it.: 13.3 thresh= 1.406E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.056E-16 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 20148.6 secs av.it.: 7.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.771E-05 iter # 2 total cpu time : 20179.6 secs av.it.: 14.0 thresh= 8.816E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.748E-04 iter # 3 total cpu time : 20205.0 secs av.it.: 12.2 thresh= 2.598E-03 alpha_mix = 0.700 |ddv_scf|^2 = 8.404E-06 iter # 4 total cpu time : 20231.6 secs av.it.: 12.9 thresh= 2.899E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.509E-07 iter # 5 total cpu time : 20260.8 secs av.it.: 13.5 thresh= 5.924E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.918E-08 iter # 6 total cpu time : 20289.0 secs av.it.: 13.5 thresh= 1.385E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.942E-10 iter # 7 total cpu time : 20320.3 secs av.it.: 13.7 thresh= 2.990E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.024E-10 iter # 8 total cpu time : 20348.4 secs av.it.: 13.5 thresh= 1.012E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.852E-12 iter # 9 total cpu time : 20376.8 secs av.it.: 13.9 thresh= 2.975E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.985E-11 iter # 10 total cpu time : 20402.2 secs av.it.: 12.2 thresh= 7.736E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.341E-13 iter # 11 total cpu time : 20429.8 secs av.it.: 13.4 thresh= 8.568E-08 alpha_mix = 0.700 |ddv_scf|^2 = 9.979E-14 iter # 12 total cpu time : 20458.2 secs av.it.: 13.7 thresh= 3.159E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.820E-14 iter # 13 total cpu time : 20484.7 secs av.it.: 12.8 thresh= 2.970E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.961E-15 iter # 14 total cpu time : 20510.8 secs av.it.: 13.0 thresh= 8.922E-09 alpha_mix = 0.700 |ddv_scf|^2 = 6.301E-16 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 20527.9 secs av.it.: 6.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.323E-06 iter # 2 total cpu time : 20557.1 secs av.it.: 13.3 thresh= 1.524E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.653E-07 iter # 3 total cpu time : 20585.1 secs av.it.: 13.4 thresh= 4.065E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.663E-09 iter # 4 total cpu time : 20611.0 secs av.it.: 12.8 thresh= 6.052E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.433E-10 iter # 5 total cpu time : 20637.1 secs av.it.: 12.5 thresh= 1.197E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.611E-12 iter # 6 total cpu time : 20662.1 secs av.it.: 11.5 thresh= 1.616E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.780E-15 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 20683.2 secs av.it.: 8.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.460E-05 iter # 2 total cpu time : 20712.2 secs av.it.: 13.4 thresh= 4.959E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.037E-06 iter # 3 total cpu time : 20740.4 secs av.it.: 13.5 thresh= 1.427E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.746E-09 iter # 4 total cpu time : 20768.8 secs av.it.: 13.7 thresh= 8.801E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.188E-10 iter # 5 total cpu time : 20797.1 secs av.it.: 13.7 thresh= 1.090E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.634E-12 iter # 6 total cpu time : 20824.9 secs av.it.: 13.3 thresh= 1.623E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.507E-14 iter # 7 total cpu time : 20851.2 secs av.it.: 12.8 thresh= 1.873E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.562E-15 End of self-consistent calculation Convergence has been achieved Number of q in the star = 6 List of q in the star: 1 0.000000000 0.494871659 0.256555576 2 0.000000000 0.494871659 -0.256555576 3 0.428571429 -0.247435830 0.256555576 4 -0.428571429 -0.247435830 0.256555576 5 0.428571429 -0.247435830 -0.256555576 6 -0.428571429 -0.247435830 -0.256555576 In addition there is the -q list: 1 0.000000000 -0.494871659 -0.256555576 2 0.000000000 -0.494871659 0.256555576 3 -0.428571429 0.247435830 -0.256555576 4 0.428571429 0.247435830 -0.256555576 5 -0.428571429 0.247435830 0.256555576 6 0.428571429 0.247435830 0.256555576 Diagonalizing the dynamical matrix q = ( 0.000000000 0.494871659 0.256555576 ) ************************************************************************** freq ( 1) = 5.647312 [THz] = 188.374056 [cm-1] freq ( 2) = 6.377543 [THz] = 212.731949 [cm-1] freq ( 3) = 7.325856 [THz] = 244.364262 [cm-1] freq ( 4) = 18.003185 [THz] = 600.521599 [cm-1] freq ( 5) = 18.558263 [THz] = 619.037023 [cm-1] freq ( 6) = 20.706413 [THz] = 690.691604 [cm-1] ************************************************************************** Mode symmetry, C_s (m) point group: freq ( 1- 1) = 188.4 [cm-1] --> A'' freq ( 2- 2) = 212.7 [cm-1] --> A' freq ( 3- 3) = 244.4 [cm-1] --> A' freq ( 4- 4) = 600.5 [cm-1] --> A'' freq ( 5- 5) = 619.0 [cm-1] --> A' freq ( 6- 6) = 690.7 [cm-1] --> A' Calculation of q = 0.0000000 0.4948717 0.3848334 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 308 153 54 7382 2602 578 Max 309 156 55 7385 2603 581 Sum 925 463 163 22151 7807 1737 Using Slab Decomposition Title: default bravais-lattice index = 0 lattice parameter (alat) = 5.5247 a.u. unit-cell volume = 142.3047 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 13 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 440.0000 Ry Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.524717 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.974448 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 0.000000 1.026222 ) PseudoPot. # 1 for W read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/W_pbe_v1.2.uspp.F.UPF MD5 check sum: 9c083fa34c2a2ea0f02f1f893e16e1c8 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 923 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.350 1.350 1.350 1.350 1.350 1.350 1.350 PseudoPot. # 2 for C read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/C.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 5d2aebdfa2cae82b50a7e79e9516da0f Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.1 Shape of augmentation charge: PSQ Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential W 14.00 183.84000 W ( 1.00) C 4.00 12.01100 C ( 1.00) 12 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 W tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 C tau( 2) = ( 0.5000000 0.2886751 0.4872239 ) number of k points= 8820 Methfessel-Paxton smearing, width (Ry)= 0.0019 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 22151 G-vectors FFT dimensions: ( 40, 40, 36) Smooth grid: 7807 G-vectors FFT dimensions: ( 27, 27, 25) Estimated max dynamical RAM per process > 16.57 MB Estimated total dynamical RAM > 397.77 MB The potential is recalculated from file : ./_ph0/WC.save/charge-density negative rho (up, down): 6.721E-02 0.000E+00 Starting wfcs are 17 atomic wfcs Checking if some PAW data can be deallocated... Band Structure Calculation Davidson diagonalization with overlap ethr = 5.56E-11, avg # of iterations = 12.7 total cpu time spent up to now is 819.5 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 20.2697 ev Writing output data file ./_ph0/WC.save/ default bravais-lattice index = 0 lattice parameter (alat) = 5.5247 a.u. unit-cell volume = 142.3047 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 55.0000 Ry charge density cut-off = 440.0000 Ry convergence threshold = 5.0E-15 beta = 0.7000 number of iterations used = 4 Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.52472 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.0000 0.0000 0.0000 ) a(2) = ( -0.5000 0.8660 0.0000 ) a(3) = ( 0.0000 0.0000 0.9744 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.0000 0.5774 0.0000 ) b(2) = ( 0.0000 1.1547 0.0000 ) b(3) = ( 0.0000 0.0000 1.0262 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 W 183.8400 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 C 12.0110 tau( 2) = ( 0.50000 0.28868 0.48722 ) Computing dynamical matrix for q = ( 0.0000000 0.4948717 0.3848334 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 340.1833 ( 7385 G-vectors) FFT grid: ( 40, 40, 36) G cutoff = 170.0917 ( 2602 G-vectors) smooth grid: ( 27, 27, 25) number of k points= 8820 Methfessel-Paxton smearing, width (Ry)= 0.0019 PseudoPot. # 1 for W read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/W_pbe_v1.2.uspp.F.UPF MD5 check sum: 9c083fa34c2a2ea0f02f1f893e16e1c8 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 923 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.350 1.350 1.350 1.350 1.350 1.350 1.350 PseudoPot. # 2 for C read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/C.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 5d2aebdfa2cae82b50a7e79e9516da0f Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.1 Shape of augmentation charge: PSQ Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients Mode symmetry, C_s (m) point group: Atomic displacements: There are 6 irreducible representations Representation 1 1 modes - To be done Representation 2 1 modes - To be done Representation 3 1 modes - To be done Representation 4 1 modes - To be done Representation 5 1 modes - To be done Representation 6 1 modes - To be done Alpha used in Ewald sum = 2.8000 negative rho (up, down): 6.721E-02 0.000E+00 PHONON : 5h30m CPU 5h48m WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 20950.2 secs av.it.: 9.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.253E-04 iter # 2 total cpu time : 20979.6 secs av.it.: 14.2 thresh= 1.501E-03 alpha_mix = 0.700 |ddv_scf|^2 = 7.682E-04 iter # 3 total cpu time : 21006.4 secs av.it.: 12.6 thresh= 2.772E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.536E-05 iter # 4 total cpu time : 21033.3 secs av.it.: 12.9 thresh= 8.085E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.605E-06 iter # 5 total cpu time : 21060.4 secs av.it.: 13.1 thresh= 1.614E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.578E-08 iter # 6 total cpu time : 21087.2 secs av.it.: 13.7 thresh= 1.606E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.002E-09 iter # 7 total cpu time : 21116.4 secs av.it.: 13.7 thresh= 5.479E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.109E-10 iter # 8 total cpu time : 21145.2 secs av.it.: 14.1 thresh= 1.053E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.125E-11 iter # 9 total cpu time : 21173.9 secs av.it.: 14.0 thresh= 3.354E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.178E-11 iter # 10 total cpu time : 21201.3 secs av.it.: 13.5 thresh= 3.432E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.598E-11 iter # 11 total cpu time : 21226.9 secs av.it.: 12.7 thresh= 3.998E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.201E-13 iter # 12 total cpu time : 21254.5 secs av.it.: 13.4 thresh= 5.658E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.961E-14 iter # 13 total cpu time : 21281.6 secs av.it.: 13.4 thresh= 1.990E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.715E-14 iter # 14 total cpu time : 21308.5 secs av.it.: 13.2 thresh= 1.310E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.517E-15 iter # 15 total cpu time : 21336.3 secs av.it.: 13.2 thresh= 7.427E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.509E-16 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 21354.8 secs av.it.: 7.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.070E-05 iter # 2 total cpu time : 21385.1 secs av.it.: 14.0 thresh= 5.541E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.729E-04 iter # 3 total cpu time : 21411.5 secs av.it.: 12.5 thresh= 1.315E-03 alpha_mix = 0.700 |ddv_scf|^2 = 4.354E-06 iter # 4 total cpu time : 21438.8 secs av.it.: 13.1 thresh= 2.087E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.435E-08 iter # 5 total cpu time : 21467.0 secs av.it.: 13.5 thresh= 2.537E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.108E-08 iter # 6 total cpu time : 21494.6 secs av.it.: 13.4 thresh= 1.452E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.048E-09 iter # 7 total cpu time : 21524.1 secs av.it.: 13.6 thresh= 3.238E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.071E-10 iter # 8 total cpu time : 21552.2 secs av.it.: 13.5 thresh= 1.035E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.306E-12 iter # 9 total cpu time : 21581.1 secs av.it.: 13.9 thresh= 2.703E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.015E-11 iter # 10 total cpu time : 21608.0 secs av.it.: 12.9 thresh= 3.186E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.362E-12 iter # 11 total cpu time : 21634.9 secs av.it.: 13.5 thresh= 1.167E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.181E-12 iter # 12 total cpu time : 21662.2 secs av.it.: 12.7 thresh= 1.087E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.968E-14 iter # 13 total cpu time : 21691.6 secs av.it.: 13.7 thresh= 2.229E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.937E-14 iter # 14 total cpu time : 21719.3 secs av.it.: 13.4 thresh= 1.392E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.511E-15 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 21742.0 secs av.it.: 10.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.118E-04 iter # 2 total cpu time : 21772.3 secs av.it.: 14.1 thresh= 1.766E-03 alpha_mix = 0.700 |ddv_scf|^2 = 9.816E-04 iter # 3 total cpu time : 21799.3 secs av.it.: 12.7 thresh= 3.133E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.017E-04 iter # 4 total cpu time : 21825.6 secs av.it.: 12.8 thresh= 1.009E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.263E-06 iter # 5 total cpu time : 21852.9 secs av.it.: 13.2 thresh= 1.504E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.780E-08 iter # 6 total cpu time : 21882.3 secs av.it.: 13.9 thresh= 1.667E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.646E-09 iter # 7 total cpu time : 21910.8 secs av.it.: 13.7 thresh= 5.144E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.026E-10 iter # 8 total cpu time : 21939.0 secs av.it.: 14.2 thresh= 1.013E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.404E-12 iter # 9 total cpu time : 21967.9 secs av.it.: 14.0 thresh= 2.098E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.868E-12 iter # 10 total cpu time : 21996.3 secs av.it.: 13.3 thresh= 2.422E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.665E-12 iter # 11 total cpu time : 22024.2 secs av.it.: 12.9 thresh= 1.632E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.051E-13 iter # 12 total cpu time : 22052.6 secs av.it.: 13.5 thresh= 4.529E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.141E-14 iter # 13 total cpu time : 22079.8 secs av.it.: 13.7 thresh= 1.068E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.751E-15 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 22099.6 secs av.it.: 7.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.807E-05 iter # 2 total cpu time : 22130.2 secs av.it.: 14.0 thresh= 5.298E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.153E-04 iter # 3 total cpu time : 22156.6 secs av.it.: 12.6 thresh= 1.074E-03 alpha_mix = 0.700 |ddv_scf|^2 = 7.808E-06 iter # 4 total cpu time : 22182.3 secs av.it.: 13.0 thresh= 2.794E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.170E-08 iter # 5 total cpu time : 22210.1 secs av.it.: 13.6 thresh= 2.678E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.706E-08 iter # 6 total cpu time : 22237.7 secs av.it.: 13.4 thresh= 1.306E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.329E-10 iter # 7 total cpu time : 22265.9 secs av.it.: 13.7 thresh= 3.054E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.093E-10 iter # 8 total cpu time : 22293.6 secs av.it.: 13.5 thresh= 1.046E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.371E-12 iter # 9 total cpu time : 22321.7 secs av.it.: 14.1 thresh= 2.524E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.381E-11 iter # 10 total cpu time : 22348.9 secs av.it.: 12.7 thresh= 4.879E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.564E-12 iter # 11 total cpu time : 22376.0 secs av.it.: 13.3 thresh= 1.601E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.454E-13 iter # 12 total cpu time : 22403.9 secs av.it.: 13.7 thresh= 3.814E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.464E-14 iter # 13 total cpu time : 22431.7 secs av.it.: 13.5 thresh= 2.337E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.804E-15 iter # 14 total cpu time : 22460.3 secs av.it.: 13.5 thresh= 9.383E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.635E-15 iter # 15 total cpu time : 22489.5 secs av.it.: 12.9 thresh= 7.507E-09 alpha_mix = 0.700 |ddv_scf|^2 = 8.866E-16 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 22509.7 secs av.it.: 6.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.940E-06 iter # 2 total cpu time : 22537.5 secs av.it.: 13.1 thresh= 1.393E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.245E-08 iter # 3 total cpu time : 22567.7 secs av.it.: 13.5 thresh= 2.871E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.957E-09 iter # 4 total cpu time : 22594.9 secs av.it.: 12.8 thresh= 5.438E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.153E-10 iter # 5 total cpu time : 22622.1 secs av.it.: 13.0 thresh= 1.074E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.741E-12 iter # 6 total cpu time : 22646.4 secs av.it.: 11.6 thresh= 1.656E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.179E-15 iter # 7 total cpu time : 22673.7 secs av.it.: 13.1 thresh= 8.473E-09 alpha_mix = 0.700 |ddv_scf|^2 = 4.923E-17 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 22696.5 secs av.it.: 8.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.082E-05 iter # 2 total cpu time : 22726.9 secs av.it.: 13.4 thresh= 4.563E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.179E-06 iter # 3 total cpu time : 22755.4 secs av.it.: 13.7 thresh= 1.086E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.779E-09 iter # 4 total cpu time : 22786.5 secs av.it.: 13.7 thresh= 8.234E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.035E-10 iter # 5 total cpu time : 22814.4 secs av.it.: 13.8 thresh= 1.018E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.364E-12 iter # 6 total cpu time : 22842.0 secs av.it.: 13.3 thresh= 1.538E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.495E-14 iter # 7 total cpu time : 22868.2 secs av.it.: 12.6 thresh= 2.120E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.922E-15 End of self-consistent calculation Convergence has been achieved Number of q in the star = 6 List of q in the star: 1 0.000000000 0.494871659 0.384833363 2 0.000000000 0.494871659 -0.384833363 3 0.428571429 -0.247435830 0.384833363 4 -0.428571429 -0.247435830 0.384833363 5 0.428571429 -0.247435830 -0.384833363 6 -0.428571429 -0.247435830 -0.384833363 In addition there is the -q list: 1 0.000000000 -0.494871659 -0.384833363 2 0.000000000 -0.494871659 0.384833363 3 -0.428571429 0.247435830 -0.384833363 4 0.428571429 0.247435830 -0.384833363 5 -0.428571429 0.247435830 0.384833363 6 0.428571429 0.247435830 0.384833363 Diagonalizing the dynamical matrix q = ( 0.000000000 0.494871659 0.384833363 ) ************************************************************************** freq ( 1) = 6.067881 [THz] = 202.402740 [cm-1] freq ( 2) = 6.854809 [THz] = 228.651805 [cm-1] freq ( 3) = 7.174365 [THz] = 239.311056 [cm-1] freq ( 4) = 18.360909 [THz] = 612.454015 [cm-1] freq ( 5) = 18.957056 [THz] = 632.339312 [cm-1] freq ( 6) = 20.654861 [THz] = 688.972003 [cm-1] ************************************************************************** Mode symmetry, C_s (m) point group: freq ( 1- 1) = 202.4 [cm-1] --> A'' freq ( 2- 2) = 228.7 [cm-1] --> A' freq ( 3- 3) = 239.3 [cm-1] --> A' freq ( 4- 4) = 612.5 [cm-1] --> A'' freq ( 5- 5) = 632.3 [cm-1] --> A' freq ( 6- 6) = 689.0 [cm-1] --> A' Calculation of q = 0.0000000 0.4948717 -0.5131112 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 308 153 54 7382 2602 550 Max 309 156 55 7385 2603 553 Sum 925 463 163 22151 7807 1653 Using Slab Decomposition Title: default bravais-lattice index = 0 lattice parameter (alat) = 5.5247 a.u. unit-cell volume = 142.3047 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 13 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 440.0000 Ry Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.524717 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.974448 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 0.000000 1.026222 ) PseudoPot. # 1 for W read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/W_pbe_v1.2.uspp.F.UPF MD5 check sum: 9c083fa34c2a2ea0f02f1f893e16e1c8 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 923 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.350 1.350 1.350 1.350 1.350 1.350 1.350 PseudoPot. # 2 for C read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/C.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 5d2aebdfa2cae82b50a7e79e9516da0f Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.1 Shape of augmentation charge: PSQ Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential W 14.00 183.84000 W ( 1.00) C 4.00 12.01100 C ( 1.00) 12 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 W tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 C tau( 2) = ( 0.5000000 0.2886751 0.4872239 ) number of k points= 4620 Methfessel-Paxton smearing, width (Ry)= 0.0019 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 22151 G-vectors FFT dimensions: ( 40, 40, 36) Smooth grid: 7807 G-vectors FFT dimensions: ( 27, 27, 25) Estimated max dynamical RAM per process > 16.61 MB Estimated total dynamical RAM > 398.70 MB The potential is recalculated from file : ./_ph0/WC.save/charge-density negative rho (up, down): 6.721E-02 0.000E+00 Starting wfcs are 17 atomic wfcs Checking if some PAW data can be deallocated... Band Structure Calculation Davidson diagonalization with overlap ethr = 5.56E-11, avg # of iterations = 12.6 total cpu time spent up to now is 856.6 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 20.2697 ev Writing output data file ./_ph0/WC.save/ default bravais-lattice index = 0 lattice parameter (alat) = 5.5247 a.u. unit-cell volume = 142.3047 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 55.0000 Ry charge density cut-off = 440.0000 Ry convergence threshold = 5.0E-15 beta = 0.7000 number of iterations used = 4 Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.52472 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.0000 0.0000 0.0000 ) a(2) = ( -0.5000 0.8660 0.0000 ) a(3) = ( 0.0000 0.0000 0.9744 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.0000 0.5774 0.0000 ) b(2) = ( 0.0000 1.1547 0.0000 ) b(3) = ( 0.0000 0.0000 1.0262 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 W 183.8400 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 C 12.0110 tau( 2) = ( 0.50000 0.28868 0.48722 ) Computing dynamical matrix for q = ( 0.0000000 0.4948717 -0.5131112 ) 4 Sym.Ops. (no q -> -q+G ) G cutoff = 340.1833 ( 7385 G-vectors) FFT grid: ( 40, 40, 36) G cutoff = 170.0917 ( 2602 G-vectors) smooth grid: ( 27, 27, 25) number of k points= 4620 Methfessel-Paxton smearing, width (Ry)= 0.0019 PseudoPot. # 1 for W read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/W_pbe_v1.2.uspp.F.UPF MD5 check sum: 9c083fa34c2a2ea0f02f1f893e16e1c8 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 923 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.350 1.350 1.350 1.350 1.350 1.350 1.350 PseudoPot. # 2 for C read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/C.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 5d2aebdfa2cae82b50a7e79e9516da0f Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.1 Shape of augmentation charge: PSQ Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients Mode symmetry, C_2v (mm2) point group: Atomic displacements: There are 6 irreducible representations Representation 1 1 modes - To be done Representation 2 1 modes - To be done Representation 3 1 modes - To be done Representation 4 1 modes - To be done Representation 5 1 modes - To be done Representation 6 1 modes - To be done Alpha used in Ewald sum = 2.8000 negative rho (up, down): 6.721E-02 0.000E+00 PHONON : 6h 1m CPU 6h21m WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 22921.2 secs av.it.: 7.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.794E-05 iter # 2 total cpu time : 22935.7 secs av.it.: 13.8 thresh= 5.286E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.250E-04 iter # 3 total cpu time : 22951.9 secs av.it.: 12.4 thresh= 1.118E-03 alpha_mix = 0.700 |ddv_scf|^2 = 4.568E-06 iter # 4 total cpu time : 22965.7 secs av.it.: 12.8 thresh= 2.137E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.090E-08 iter # 5 total cpu time : 22979.7 secs av.it.: 13.4 thresh= 1.044E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.921E-10 iter # 6 total cpu time : 22994.3 secs av.it.: 12.9 thresh= 2.631E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.446E-12 iter # 7 total cpu time : 23007.9 secs av.it.: 12.9 thresh= 2.334E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.993E-12 iter # 8 total cpu time : 23023.4 secs av.it.: 13.4 thresh= 1.412E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.382E-12 iter # 9 total cpu time : 23036.6 secs av.it.: 12.3 thresh= 2.093E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.418E-13 iter # 10 total cpu time : 23050.6 secs av.it.: 13.0 thresh= 3.766E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.197E-15 iter # 11 total cpu time : 23066.0 secs av.it.: 13.6 thresh= 7.209E-09 alpha_mix = 0.700 |ddv_scf|^2 = 4.039E-15 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 23077.8 secs av.it.: 9.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.068E-04 iter # 2 total cpu time : 23092.7 secs av.it.: 13.8 thresh= 1.438E-03 alpha_mix = 0.700 |ddv_scf|^2 = 4.156E-04 iter # 3 total cpu time : 23106.9 secs av.it.: 12.9 thresh= 2.039E-03 alpha_mix = 0.700 |ddv_scf|^2 = 8.392E-05 iter # 4 total cpu time : 23120.6 secs av.it.: 12.4 thresh= 9.161E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.633E-08 iter # 5 total cpu time : 23135.0 secs av.it.: 13.6 thresh= 1.623E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.188E-10 iter # 6 total cpu time : 23149.5 secs av.it.: 13.8 thresh= 2.278E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.064E-11 iter # 7 total cpu time : 23164.1 secs av.it.: 13.4 thresh= 3.261E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.782E-13 iter # 8 total cpu time : 23178.8 secs av.it.: 14.2 thresh= 5.275E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.014E-12 iter # 9 total cpu time : 23192.5 secs av.it.: 12.2 thresh= 1.007E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.212E-15 iter # 10 total cpu time : 23206.9 secs av.it.: 14.0 thresh= 7.881E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.242E-15 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 23215.6 secs av.it.: 6.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.790E-06 iter # 2 total cpu time : 23229.2 secs av.it.: 12.2 thresh= 1.338E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.354E-08 iter # 3 total cpu time : 23243.5 secs av.it.: 12.7 thresh= 2.314E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.362E-09 iter # 4 total cpu time : 23255.2 secs av.it.: 10.5 thresh= 4.860E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.680E-11 iter # 5 total cpu time : 23267.8 secs av.it.: 11.2 thresh= 4.098E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.887E-13 iter # 6 total cpu time : 23280.8 secs av.it.: 12.0 thresh= 4.344E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.297E-16 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 23291.9 secs av.it.: 8.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.933E-05 iter # 2 total cpu time : 23307.0 secs av.it.: 13.2 thresh= 4.397E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.755E-07 iter # 3 total cpu time : 23321.2 secs av.it.: 13.4 thresh= 9.357E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.847E-09 iter # 4 total cpu time : 23335.6 secs av.it.: 13.4 thresh= 7.647E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.878E-11 iter # 5 total cpu time : 23350.1 secs av.it.: 13.6 thresh= 6.228E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.678E-13 iter # 6 total cpu time : 23364.0 secs av.it.: 12.8 thresh= 6.065E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.779E-15 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 23375.8 secs av.it.: 9.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.863E-04 iter # 2 total cpu time : 23389.9 secs av.it.: 13.4 thresh= 1.365E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.358E-04 iter # 3 total cpu time : 23403.4 secs av.it.: 12.3 thresh= 1.536E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.019E-05 iter # 4 total cpu time : 23417.0 secs av.it.: 12.3 thresh= 3.193E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.058E-08 iter # 5 total cpu time : 23431.2 secs av.it.: 13.5 thresh= 1.029E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.828E-10 iter # 6 total cpu time : 23445.4 secs av.it.: 13.2 thresh= 3.135E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.151E-11 iter # 7 total cpu time : 23459.0 secs av.it.: 12.6 thresh= 3.392E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.061E-13 iter # 8 total cpu time : 23472.8 secs av.it.: 12.8 thresh= 7.785E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.169E-13 iter # 9 total cpu time : 23486.0 secs av.it.: 12.1 thresh= 5.629E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.017E-14 iter # 10 total cpu time : 23500.0 secs av.it.: 12.9 thresh= 1.420E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.609E-15 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 23509.4 secs av.it.: 6.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.516E-05 iter # 2 total cpu time : 23523.1 secs av.it.: 13.1 thresh= 3.893E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.116E-05 iter # 3 total cpu time : 23537.5 secs av.it.: 12.6 thresh= 3.340E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.158E-07 iter # 4 total cpu time : 23550.4 secs av.it.: 12.1 thresh= 9.032E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.348E-09 iter # 5 total cpu time : 23564.2 secs av.it.: 13.0 thresh= 9.137E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.606E-10 iter # 6 total cpu time : 23578.2 secs av.it.: 12.9 thresh= 1.614E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.088E-12 iter # 7 total cpu time : 23590.4 secs av.it.: 11.3 thresh= 1.757E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.346E-13 iter # 8 total cpu time : 23603.1 secs av.it.: 11.6 thresh= 4.844E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.262E-15 iter # 9 total cpu time : 23617.1 secs av.it.: 13.1 thresh= 7.914E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.104E-15 End of self-consistent calculation Convergence has been achieved Number of q in the star = 3 List of q in the star: 1 0.000000000 0.494871659 -0.513111151 2 0.428571429 -0.247435830 -0.513111151 3 -0.428571429 -0.247435830 -0.513111151 In addition there is the -q list: 1 0.000000000 -0.494871659 0.513111151 2 -0.428571429 0.247435830 0.513111151 3 0.428571429 0.247435830 0.513111151 Diagonalizing the dynamical matrix q = ( 0.000000000 0.494871659 -0.513111151 ) ************************************************************************** freq ( 1) = 6.234682 [THz] = 207.966604 [cm-1] freq ( 2) = 6.815803 [THz] = 227.350733 [cm-1] freq ( 3) = 7.310427 [THz] = 243.849588 [cm-1] freq ( 4) = 18.519018 [THz] = 617.727934 [cm-1] freq ( 5) = 19.355571 [THz] = 645.632349 [cm-1] freq ( 6) = 20.459068 [THz] = 682.441045 [cm-1] ************************************************************************** Mode symmetry, C_2v (mm2) point group: freq ( 1- 1) = 208.0 [cm-1] --> B_1 D_3 S_3 freq ( 2- 2) = 227.4 [cm-1] --> A_1 D_1 S_1 freq ( 3- 3) = 243.8 [cm-1] --> B_2 D_4 S_4 freq ( 4- 4) = 617.7 [cm-1] --> A_2 D_2 S_2 freq ( 5- 5) = 645.6 [cm-1] --> B_2 D_4 S_4 freq ( 6- 6) = 682.4 [cm-1] --> A_1 D_1 S_1 Calculation of q = 0.1428571 0.2474358 0.0000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 308 153 53 7383 2602 515 Max 309 156 55 7384 2603 515 Sum 925 463 163 22151 7807 1545 Using Slab Decomposition Title: default bravais-lattice index = 0 lattice parameter (alat) = 5.5247 a.u. unit-cell volume = 142.3047 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 13 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 440.0000 Ry Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.524717 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.974448 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 0.000000 1.026222 ) PseudoPot. # 1 for W read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/W_pbe_v1.2.uspp.F.UPF MD5 check sum: 9c083fa34c2a2ea0f02f1f893e16e1c8 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 923 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.350 1.350 1.350 1.350 1.350 1.350 1.350 PseudoPot. # 2 for C read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/C.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 5d2aebdfa2cae82b50a7e79e9516da0f Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.1 Shape of augmentation charge: PSQ Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential W 14.00 183.84000 W ( 1.00) C 4.00 12.01100 C ( 1.00) 12 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 W tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 C tau( 2) = ( 0.5000000 0.2886751 0.4872239 ) number of k points= 8800 Methfessel-Paxton smearing, width (Ry)= 0.0019 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 22151 G-vectors FFT dimensions: ( 40, 40, 36) Smooth grid: 7807 G-vectors FFT dimensions: ( 27, 27, 25) Estimated max dynamical RAM per process > 16.43 MB Estimated total dynamical RAM > 394.27 MB The potential is recalculated from file : ./_ph0/WC.save/charge-density negative rho (up, down): 6.721E-02 0.000E+00 Starting wfcs are 17 atomic wfcs Checking if some PAW data can be deallocated... Band Structure Calculation Davidson diagonalization with overlap ethr = 5.56E-11, avg # of iterations = 12.6 total cpu time spent up to now is 917.1 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 20.2697 ev Writing output data file ./_ph0/WC.save/ default bravais-lattice index = 0 lattice parameter (alat) = 5.5247 a.u. unit-cell volume = 142.3047 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 55.0000 Ry charge density cut-off = 440.0000 Ry convergence threshold = 5.0E-15 beta = 0.7000 number of iterations used = 4 Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.52472 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.0000 0.0000 0.0000 ) a(2) = ( -0.5000 0.8660 0.0000 ) a(3) = ( 0.0000 0.0000 0.9744 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.0000 0.5774 0.0000 ) b(2) = ( 0.0000 1.1547 0.0000 ) b(3) = ( 0.0000 0.0000 1.0262 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 W 183.8400 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 C 12.0110 tau( 2) = ( 0.50000 0.28868 0.48722 ) Computing dynamical matrix for q = ( 0.1428571 0.2474358 0.0000000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 340.1833 ( 7384 G-vectors) FFT grid: ( 40, 40, 36) G cutoff = 170.0917 ( 2602 G-vectors) smooth grid: ( 27, 27, 25) number of k points= 8800 Methfessel-Paxton smearing, width (Ry)= 0.0019 PseudoPot. # 1 for W read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/W_pbe_v1.2.uspp.F.UPF MD5 check sum: 9c083fa34c2a2ea0f02f1f893e16e1c8 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 923 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.350 1.350 1.350 1.350 1.350 1.350 1.350 PseudoPot. # 2 for C read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/C.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 5d2aebdfa2cae82b50a7e79e9516da0f Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.1 Shape of augmentation charge: PSQ Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients Mode symmetry, C_s (m) point group: Atomic displacements: There are 6 irreducible representations Representation 1 1 modes - To be done Representation 2 1 modes - To be done Representation 3 1 modes - To be done Representation 4 1 modes - To be done Representation 5 1 modes - To be done Representation 6 1 modes - To be done Alpha used in Ewald sum = 2.8000 negative rho (up, down): 6.721E-02 0.000E+00 PHONON : 6h13m CPU 6h34m WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 23709.1 secs av.it.: 6.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.299E-04 iter # 2 total cpu time : 23739.0 secs av.it.: 13.1 thresh= 1.140E-03 alpha_mix = 0.700 |ddv_scf|^2 = 9.646E-03 iter # 3 total cpu time : 23759.2 secs av.it.: 9.3 thresh= 9.821E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.790E-07 iter # 4 total cpu time : 23788.5 secs av.it.: 14.1 thresh= 8.240E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.299E-07 iter # 5 total cpu time : 23814.6 secs av.it.: 12.6 thresh= 9.643E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.413E-08 iter # 6 total cpu time : 23841.8 secs av.it.: 13.1 thresh= 1.554E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.258E-09 iter # 7 total cpu time : 23868.4 secs av.it.: 12.8 thresh= 3.547E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.886E-08 iter # 8 total cpu time : 23889.9 secs av.it.: 10.1 thresh= 1.699E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.044E-09 iter # 9 total cpu time : 23914.2 secs av.it.: 11.6 thresh= 3.230E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.129E-10 iter # 10 total cpu time : 23939.9 secs av.it.: 12.7 thresh= 1.063E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.671E-11 iter # 11 total cpu time : 23964.1 secs av.it.: 11.9 thresh= 8.759E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.217E-11 iter # 12 total cpu time : 23989.6 secs av.it.: 12.3 thresh= 3.489E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.884E-13 iter # 13 total cpu time : 24014.3 secs av.it.: 12.2 thresh= 8.879E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.851E-15 iter # 14 total cpu time : 24040.2 secs av.it.: 12.7 thresh= 8.277E-09 alpha_mix = 0.700 |ddv_scf|^2 = 4.925E-16 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 24065.0 secs av.it.: 11.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.525E-02 iter # 2 total cpu time : 24095.5 secs av.it.: 13.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.848E+00 iter # 3 total cpu time : 24122.2 secs av.it.: 13.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.378E-04 iter # 4 total cpu time : 24148.1 secs av.it.: 13.0 thresh= 1.542E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.914E-04 iter # 5 total cpu time : 24172.6 secs av.it.: 12.0 thresh= 1.383E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.529E-07 iter # 6 total cpu time : 24199.6 secs av.it.: 13.4 thresh= 5.029E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.301E-09 iter # 7 total cpu time : 24227.0 secs av.it.: 13.8 thresh= 3.607E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.771E-08 iter # 8 total cpu time : 24247.9 secs av.it.: 9.8 thresh= 1.665E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.125E-09 iter # 9 total cpu time : 24271.6 secs av.it.: 11.6 thresh= 3.354E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.757E-11 iter # 10 total cpu time : 24299.8 secs av.it.: 13.5 thresh= 4.192E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.684E-12 iter # 11 total cpu time : 24326.3 secs av.it.: 13.2 thresh= 2.585E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.574E-12 iter # 12 total cpu time : 24351.1 secs av.it.: 12.2 thresh= 1.254E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.984E-13 iter # 13 total cpu time : 24376.4 secs av.it.: 12.5 thresh= 4.454E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.364E-14 iter # 14 total cpu time : 24402.0 secs av.it.: 12.4 thresh= 2.523E-08 alpha_mix = 0.700 |ddv_scf|^2 = 9.167E-14 iter # 15 total cpu time : 24424.4 secs av.it.: 10.8 thresh= 3.028E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.961E-16 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 24448.3 secs av.it.: 10.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.075E-02 iter # 2 total cpu time : 24476.5 secs av.it.: 13.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.849E-01 iter # 3 total cpu time : 24502.3 secs av.it.: 12.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.092E-04 iter # 4 total cpu time : 24528.5 secs av.it.: 13.0 thresh= 1.045E-03 alpha_mix = 0.700 |ddv_scf|^2 = 7.142E-05 iter # 5 total cpu time : 24552.8 secs av.it.: 12.0 thresh= 8.451E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.882E-07 iter # 6 total cpu time : 24579.5 secs av.it.: 13.4 thresh= 5.368E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.685E-09 iter # 7 total cpu time : 24606.2 secs av.it.: 13.1 thresh= 6.071E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.939E-08 iter # 8 total cpu time : 24627.4 secs av.it.: 10.0 thresh= 2.634E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.819E-10 iter # 9 total cpu time : 24651.2 secs av.it.: 11.7 thresh= 2.412E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.704E-11 iter # 10 total cpu time : 24678.8 secs av.it.: 13.6 thresh= 5.200E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.256E-11 iter # 11 total cpu time : 24703.0 secs av.it.: 11.8 thresh= 6.524E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.822E-13 iter # 12 total cpu time : 24728.9 secs av.it.: 12.9 thresh= 9.910E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.774E-13 iter # 13 total cpu time : 24754.3 secs av.it.: 12.6 thresh= 4.212E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.253E-13 iter # 14 total cpu time : 24778.7 secs av.it.: 11.8 thresh= 3.539E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.761E-14 iter # 15 total cpu time : 24803.2 secs av.it.: 11.9 thresh= 2.182E-08 alpha_mix = 0.700 |ddv_scf|^2 = 9.912E-16 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 24823.5 secs av.it.: 8.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.041E-03 iter # 2 total cpu time : 24851.8 secs av.it.: 13.0 thresh= 5.514E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.259E-01 iter # 3 total cpu time : 24876.7 secs av.it.: 12.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.023E-06 iter # 4 total cpu time : 24901.8 secs av.it.: 12.3 thresh= 2.833E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.492E-07 iter # 5 total cpu time : 24928.7 secs av.it.: 13.5 thresh= 8.057E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.528E-07 iter # 6 total cpu time : 24952.7 secs av.it.: 11.5 thresh= 7.435E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.574E-10 iter # 7 total cpu time : 24979.4 secs av.it.: 13.3 thresh= 1.604E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.663E-10 iter # 8 total cpu time : 25005.1 secs av.it.: 12.2 thresh= 1.914E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.213E-09 iter # 9 total cpu time : 25027.1 secs av.it.: 10.5 thresh= 4.704E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.593E-12 iter # 10 total cpu time : 25053.8 secs av.it.: 13.3 thresh= 1.610E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.002E-14 iter # 11 total cpu time : 25079.5 secs av.it.: 12.7 thresh= 2.450E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.725E-13 iter # 12 total cpu time : 25101.0 secs av.it.: 10.0 thresh= 5.220E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.352E-15 iter # 13 total cpu time : 25128.7 secs av.it.: 13.8 thresh= 7.970E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.110E-14 iter # 14 total cpu time : 25153.5 secs av.it.: 12.3 thresh= 1.054E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.343E-16 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 25174.3 secs av.it.: 8.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.043E-05 iter # 2 total cpu time : 25202.3 secs av.it.: 13.3 thresh= 4.520E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.424E-06 iter # 3 total cpu time : 25229.0 secs av.it.: 13.5 thresh= 1.193E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.676E-09 iter # 4 total cpu time : 25255.9 secs av.it.: 13.5 thresh= 8.761E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.180E-11 iter # 5 total cpu time : 25283.0 secs av.it.: 13.5 thresh= 9.045E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.192E-12 iter # 6 total cpu time : 25309.6 secs av.it.: 13.1 thresh= 1.481E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.380E-14 iter # 7 total cpu time : 25335.3 secs av.it.: 12.7 thresh= 1.543E-08 alpha_mix = 0.700 |ddv_scf|^2 = 9.514E-16 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 25352.0 secs av.it.: 6.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.189E-06 iter # 2 total cpu time : 25380.2 secs av.it.: 13.2 thresh= 1.480E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.502E-07 iter # 3 total cpu time : 25406.9 secs av.it.: 13.4 thresh= 3.876E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.370E-09 iter # 4 total cpu time : 25431.9 secs av.it.: 12.4 thresh= 5.805E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.546E-11 iter # 5 total cpu time : 25456.6 secs av.it.: 12.2 thresh= 9.770E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.219E-12 iter # 6 total cpu time : 25479.4 secs av.it.: 11.1 thresh= 1.490E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.205E-15 iter # 7 total cpu time : 25505.4 secs av.it.: 12.8 thresh= 7.877E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.142E-17 End of self-consistent calculation Convergence has been achieved Number of q in the star = 6 List of q in the star: 1 0.142857143 0.247435830 0.000000000 2 -0.142857143 0.247435830 0.000000000 3 0.142857143 -0.247435830 0.000000000 4 -0.285714286 -0.000000000 0.000000000 5 0.285714286 0.000000000 0.000000000 6 -0.142857143 -0.247435830 0.000000000 Diagonalizing the dynamical matrix q = ( 0.142857143 0.247435830 0.000000000 ) ************************************************************************** freq ( 1) = 3.883124 [THz] = 129.527088 [cm-1] freq ( 2) = 3.898883 [THz] = 130.052723 [cm-1] freq ( 3) = 5.678304 [THz] = 189.407837 [cm-1] freq ( 4) = 17.853042 [THz] = 595.513365 [cm-1] freq ( 5) = 18.137641 [THz] = 605.006576 [cm-1] freq ( 6) = 19.490371 [THz] = 650.128804 [cm-1] ************************************************************************** Mode symmetry, C_s (m) point group: freq ( 1- 1) = 129.5 [cm-1] --> A'' freq ( 2- 2) = 130.1 [cm-1] --> A' freq ( 3- 3) = 189.4 [cm-1] --> A' freq ( 4- 4) = 595.5 [cm-1] --> A'' freq ( 5- 5) = 605.0 [cm-1] --> A' freq ( 6- 6) = 650.1 [cm-1] --> A' Calculation of q = 0.1428571 0.2474358 0.1282778 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 308 153 54 7382 2602 534 Max 309 156 55 7385 2603 537 Sum 925 463 163 22151 7807 1605 Using Slab Decomposition Title: default bravais-lattice index = 0 lattice parameter (alat) = 5.5247 a.u. unit-cell volume = 142.3047 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 13 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 440.0000 Ry Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.524717 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.974448 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 0.000000 1.026222 ) PseudoPot. # 1 for W read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/W_pbe_v1.2.uspp.F.UPF MD5 check sum: 9c083fa34c2a2ea0f02f1f893e16e1c8 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 923 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.350 1.350 1.350 1.350 1.350 1.350 1.350 PseudoPot. # 2 for C read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/C.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 5d2aebdfa2cae82b50a7e79e9516da0f Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.1 Shape of augmentation charge: PSQ Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential W 14.00 183.84000 W ( 1.00) C 4.00 12.01100 C ( 1.00) 12 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 W tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 C tau( 2) = ( 0.5000000 0.2886751 0.4872239 ) number of k points= 16800 Methfessel-Paxton smearing, width (Ry)= 0.0019 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 22151 G-vectors FFT dimensions: ( 40, 40, 36) Smooth grid: 7807 G-vectors FFT dimensions: ( 27, 27, 25) Estimated max dynamical RAM per process > 16.44 MB Estimated total dynamical RAM > 394.53 MB The potential is recalculated from file : ./_ph0/WC.save/charge-density negative rho (up, down): 6.721E-02 0.000E+00 Starting wfcs are 17 atomic wfcs Checking if some PAW data can be deallocated... Band Structure Calculation Davidson diagonalization with overlap ethr = 5.56E-11, avg # of iterations = 12.7 total cpu time spent up to now is 1038.3 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 20.2697 ev Writing output data file ./_ph0/WC.save/ default bravais-lattice index = 0 lattice parameter (alat) = 5.5247 a.u. unit-cell volume = 142.3047 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 55.0000 Ry charge density cut-off = 440.0000 Ry convergence threshold = 5.0E-15 beta = 0.7000 number of iterations used = 4 Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.52472 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.0000 0.0000 0.0000 ) a(2) = ( -0.5000 0.8660 0.0000 ) a(3) = ( 0.0000 0.0000 0.9744 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.0000 0.5774 0.0000 ) b(2) = ( 0.0000 1.1547 0.0000 ) b(3) = ( 0.0000 0.0000 1.0262 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 W 183.8400 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 C 12.0110 tau( 2) = ( 0.50000 0.28868 0.48722 ) Computing dynamical matrix for q = ( 0.1428571 0.2474358 0.1282778 ) No symmetry! G cutoff = 340.1833 ( 7385 G-vectors) FFT grid: ( 40, 40, 36) G cutoff = 170.0917 ( 2602 G-vectors) smooth grid: ( 27, 27, 25) number of k points= 16800 Methfessel-Paxton smearing, width (Ry)= 0.0019 PseudoPot. # 1 for W read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/W_pbe_v1.2.uspp.F.UPF MD5 check sum: 9c083fa34c2a2ea0f02f1f893e16e1c8 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 923 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.350 1.350 1.350 1.350 1.350 1.350 1.350 PseudoPot. # 2 for C read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/C.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 5d2aebdfa2cae82b50a7e79e9516da0f Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.1 Shape of augmentation charge: PSQ Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients Mode symmetry, C_1 (1) point group: Atomic displacements: There are 6 irreducible representations Representation 1 1 modes - To be done Representation 2 1 modes - To be done Representation 3 1 modes - To be done Representation 4 1 modes - To be done Representation 5 1 modes - To be done Representation 6 1 modes - To be done Alpha used in Ewald sum = 2.8000 negative rho (up, down): 6.721E-02 0.000E+00 PHONON : 6h44m CPU 7h 7m WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 25690.2 secs av.it.: 10.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.558E-03 iter # 2 total cpu time : 25745.0 secs av.it.: 13.7 thresh= 5.057E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.473E-01 iter # 3 total cpu time : 25795.3 secs av.it.: 12.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.579E-05 iter # 4 total cpu time : 25846.5 secs av.it.: 12.9 thresh= 8.111E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.081E-05 iter # 5 total cpu time : 25896.3 secs av.it.: 12.5 thresh= 4.562E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.265E-07 iter # 6 total cpu time : 25949.7 secs av.it.: 13.6 thresh= 3.557E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.137E-10 iter # 7 total cpu time : 26004.7 secs av.it.: 14.3 thresh= 2.034E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.488E-10 iter # 8 total cpu time : 26056.6 secs av.it.: 13.6 thresh= 1.220E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.262E-09 iter # 9 total cpu time : 26101.4 secs av.it.: 10.5 thresh= 5.712E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.980E-11 iter # 10 total cpu time : 26153.4 secs av.it.: 13.2 thresh= 4.449E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.006E-10 iter # 11 total cpu time : 26196.4 secs av.it.: 10.2 thresh= 1.734E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.541E-13 iter # 12 total cpu time : 26249.9 secs av.it.: 13.2 thresh= 8.088E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.780E-14 iter # 13 total cpu time : 26301.1 secs av.it.: 13.0 thresh= 2.604E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.478E-15 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 26341.3 secs av.it.: 6.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.105E-04 iter # 2 total cpu time : 26393.9 secs av.it.: 13.7 thresh= 1.051E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.412E-03 iter # 3 total cpu time : 26436.6 secs av.it.: 10.0 thresh= 8.007E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.529E-06 iter # 4 total cpu time : 26489.5 secs av.it.: 13.4 thresh= 1.236E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.540E-07 iter # 5 total cpu time : 26540.2 secs av.it.: 13.3 thresh= 5.040E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.409E-08 iter # 6 total cpu time : 26595.8 secs av.it.: 13.5 thresh= 1.552E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.238E-10 iter # 7 total cpu time : 26650.0 secs av.it.: 13.3 thresh= 2.059E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.599E-10 iter # 8 total cpu time : 26701.2 secs av.it.: 12.5 thresh= 1.612E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.850E-09 iter # 9 total cpu time : 26742.9 secs av.it.: 10.3 thresh= 4.302E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.555E-11 iter # 10 total cpu time : 26795.3 secs av.it.: 12.8 thresh= 5.055E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.650E-12 iter # 11 total cpu time : 26843.2 secs av.it.: 12.3 thresh= 2.579E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.560E-12 iter # 12 total cpu time : 26894.9 secs av.it.: 12.6 thresh= 1.249E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.316E-14 iter # 13 total cpu time : 26948.7 secs av.it.: 13.6 thresh= 2.513E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.410E-14 iter # 14 total cpu time : 26996.7 secs av.it.: 11.9 thresh= 1.187E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.404E-15 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 27037.2 secs av.it.: 7.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.476E-04 iter # 2 total cpu time : 27089.7 secs av.it.: 13.5 thresh= 2.340E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.368E-02 iter # 3 total cpu time : 27136.1 secs av.it.: 11.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.501E-07 iter # 4 total cpu time : 27192.0 secs av.it.: 14.3 thresh= 8.661E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.413E-06 iter # 5 total cpu time : 27240.9 secs av.it.: 12.3 thresh= 1.553E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.218E-08 iter # 6 total cpu time : 27294.6 secs av.it.: 13.6 thresh= 1.103E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.626E-09 iter # 7 total cpu time : 27344.4 secs av.it.: 12.1 thresh= 4.032E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.579E-10 iter # 8 total cpu time : 27393.4 secs av.it.: 12.2 thresh= 1.892E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.307E-09 iter # 9 total cpu time : 27436.4 secs av.it.: 10.4 thresh= 3.615E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.670E-12 iter # 10 total cpu time : 27490.6 secs av.it.: 13.7 thresh= 3.110E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.674E-11 iter # 11 total cpu time : 27538.2 secs av.it.: 12.1 thresh= 4.091E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.223E-13 iter # 12 total cpu time : 27594.0 secs av.it.: 13.9 thresh= 3.497E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.606E-14 iter # 13 total cpu time : 27647.3 secs av.it.: 13.3 thresh= 1.899E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.967E-16 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 27698.2 secs av.it.: 11.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.364E-02 iter # 2 total cpu time : 27752.0 secs av.it.: 13.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.036E-01 iter # 3 total cpu time : 27804.6 secs av.it.: 13.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.630E-04 iter # 4 total cpu time : 27857.0 secs av.it.: 13.2 thresh= 1.277E-03 alpha_mix = 0.700 |ddv_scf|^2 = 9.522E-05 iter # 5 total cpu time : 27907.0 secs av.it.: 12.3 thresh= 9.758E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.739E-07 iter # 6 total cpu time : 27960.2 secs av.it.: 13.6 thresh= 5.234E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.052E-10 iter # 7 total cpu time : 28015.2 secs av.it.: 14.2 thresh= 2.838E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.300E-08 iter # 8 total cpu time : 28061.0 secs av.it.: 10.7 thresh= 1.140E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.453E-10 iter # 9 total cpu time : 28109.3 secs av.it.: 12.5 thresh= 2.907E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.796E-12 iter # 10 total cpu time : 28164.0 secs av.it.: 13.6 thresh= 2.966E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.725E-12 iter # 11 total cpu time : 28216.3 secs av.it.: 11.8 thresh= 1.930E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.394E-13 iter # 12 total cpu time : 28264.2 secs av.it.: 12.1 thresh= 8.599E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.050E-14 iter # 13 total cpu time : 28319.4 secs av.it.: 13.1 thresh= 1.432E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.154E-15 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 28375.5 secs av.it.: 10.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.240E-03 iter # 2 total cpu time : 28430.2 secs av.it.: 13.6 thresh= 8.509E-03 alpha_mix = 0.700 |ddv_scf|^2 = 4.247E-01 iter # 3 total cpu time : 28482.3 secs av.it.: 13.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.026E-04 iter # 4 total cpu time : 28533.5 secs av.it.: 13.1 thresh= 1.013E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.038E-05 iter # 5 total cpu time : 28582.5 secs av.it.: 12.3 thresh= 7.098E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.859E-07 iter # 6 total cpu time : 28635.7 secs av.it.: 13.5 thresh= 5.347E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.066E-09 iter # 7 total cpu time : 28689.3 secs av.it.: 14.1 thresh= 3.265E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.299E-08 iter # 8 total cpu time : 28733.5 secs av.it.: 10.7 thresh= 1.516E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.125E-10 iter # 9 total cpu time : 28782.0 secs av.it.: 12.0 thresh= 2.669E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.611E-12 iter # 10 total cpu time : 28834.3 secs av.it.: 13.6 thresh= 1.900E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.005E-12 iter # 11 total cpu time : 28885.4 secs av.it.: 13.0 thresh= 1.002E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.911E-13 iter # 12 total cpu time : 28936.2 secs av.it.: 12.7 thresh= 4.372E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.456E-14 iter # 13 total cpu time : 28985.7 secs av.it.: 12.8 thresh= 1.567E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.901E-15 iter # 14 total cpu time : 29036.7 secs av.it.: 12.9 thresh= 8.307E-09 alpha_mix = 0.700 |ddv_scf|^2 = 7.998E-16 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 29078.5 secs av.it.: 8.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.489E-03 iter # 2 total cpu time : 29131.4 secs av.it.: 13.6 thresh= 3.859E-03 alpha_mix = 0.700 |ddv_scf|^2 = 8.892E-02 iter # 3 total cpu time : 29180.3 secs av.it.: 12.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.092E-06 iter # 4 total cpu time : 29228.1 secs av.it.: 12.3 thresh= 2.845E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.875E-07 iter # 5 total cpu time : 29280.0 secs av.it.: 13.4 thresh= 6.225E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.886E-07 iter # 6 total cpu time : 29328.7 secs av.it.: 12.1 thresh= 5.373E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.769E-10 iter # 7 total cpu time : 29379.6 secs av.it.: 13.2 thresh= 1.664E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.033E-10 iter # 8 total cpu time : 29430.8 secs av.it.: 12.9 thresh= 1.017E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.077E-09 iter # 9 total cpu time : 29475.3 secs av.it.: 10.7 thresh= 3.282E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.669E-12 iter # 10 total cpu time : 29528.3 secs av.it.: 13.6 thresh= 1.292E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.952E-13 iter # 11 total cpu time : 29580.1 secs av.it.: 13.4 thresh= 8.917E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.703E-13 iter # 12 total cpu time : 29630.5 secs av.it.: 12.5 thresh= 8.187E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.143E-13 iter # 13 total cpu time : 29674.5 secs av.it.: 10.7 thresh= 3.382E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.194E-15 End of self-consistent calculation Convergence has been achieved Number of q in the star = 12 List of q in the star: 1 0.142857143 0.247435830 0.128277788 2 0.142857143 0.247435830 -0.128277788 3 -0.142857143 0.247435830 0.128277788 4 -0.142857143 0.247435830 -0.128277788 5 0.142857143 -0.247435830 0.128277788 6 -0.285714286 -0.000000000 0.128277788 7 0.285714286 0.000000000 0.128277788 8 -0.142857143 -0.247435830 0.128277788 9 0.142857143 -0.247435830 -0.128277788 10 -0.285714286 -0.000000000 -0.128277788 11 -0.142857143 -0.247435830 -0.128277788 12 0.285714286 0.000000000 -0.128277788 Diagonalizing the dynamical matrix q = ( 0.142857143 0.247435830 0.128277788 ) ************************************************************************** freq ( 1) = 4.196188 [THz] = 139.969765 [cm-1] freq ( 2) = 4.403554 [THz] = 146.886752 [cm-1] freq ( 3) = 5.916113 [THz] = 197.340280 [cm-1] freq ( 4) = 17.911795 [THz] = 597.473154 [cm-1] freq ( 5) = 18.517447 [THz] = 617.675553 [cm-1] freq ( 6) = 19.366313 [THz] = 645.990679 [cm-1] ************************************************************************** Mode symmetry, C_1 (1) point group: freq ( 1- 1) = 140.0 [cm-1] --> A freq ( 2- 2) = 146.9 [cm-1] --> A freq ( 3- 3) = 197.3 [cm-1] --> A freq ( 4- 4) = 597.5 [cm-1] --> A freq ( 5- 5) = 617.7 [cm-1] --> A freq ( 6- 6) = 646.0 [cm-1] --> A Calculation of q = 0.1428571 0.2474358 0.2565556 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 308 153 54 7382 2602 546 Max 309 156 55 7385 2603 549 Sum 925 463 163 22151 7807 1641 Using Slab Decomposition Title: default bravais-lattice index = 0 lattice parameter (alat) = 5.5247 a.u. unit-cell volume = 142.3047 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 13 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 440.0000 Ry Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.524717 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.974448 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 0.000000 1.026222 ) PseudoPot. # 1 for W read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/W_pbe_v1.2.uspp.F.UPF MD5 check sum: 9c083fa34c2a2ea0f02f1f893e16e1c8 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 923 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.350 1.350 1.350 1.350 1.350 1.350 1.350 PseudoPot. # 2 for C read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/C.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 5d2aebdfa2cae82b50a7e79e9516da0f Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.1 Shape of augmentation charge: PSQ Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential W 14.00 183.84000 W ( 1.00) C 4.00 12.01100 C ( 1.00) 12 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 W tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 C tau( 2) = ( 0.5000000 0.2886751 0.4872239 ) number of k points= 16800 Methfessel-Paxton smearing, width (Ry)= 0.0019 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 22151 G-vectors FFT dimensions: ( 40, 40, 36) Smooth grid: 7807 G-vectors FFT dimensions: ( 27, 27, 25) Estimated max dynamical RAM per process > 16.47 MB Estimated total dynamical RAM > 395.19 MB The potential is recalculated from file : ./_ph0/WC.save/charge-density negative rho (up, down): 6.721E-02 0.000E+00 Starting wfcs are 17 atomic wfcs Checking if some PAW data can be deallocated... Band Structure Calculation Davidson diagonalization with overlap ethr = 5.56E-11, avg # of iterations = 12.7 total cpu time spent up to now is 1159.4 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 20.2697 ev Writing output data file ./_ph0/WC.save/ default bravais-lattice index = 0 lattice parameter (alat) = 5.5247 a.u. unit-cell volume = 142.3047 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 55.0000 Ry charge density cut-off = 440.0000 Ry convergence threshold = 5.0E-15 beta = 0.7000 number of iterations used = 4 Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.52472 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.0000 0.0000 0.0000 ) a(2) = ( -0.5000 0.8660 0.0000 ) a(3) = ( 0.0000 0.0000 0.9744 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.0000 0.5774 0.0000 ) b(2) = ( 0.0000 1.1547 0.0000 ) b(3) = ( 0.0000 0.0000 1.0262 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 W 183.8400 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 C 12.0110 tau( 2) = ( 0.50000 0.28868 0.48722 ) Computing dynamical matrix for q = ( 0.1428571 0.2474358 0.2565556 ) No symmetry! G cutoff = 340.1833 ( 7385 G-vectors) FFT grid: ( 40, 40, 36) G cutoff = 170.0917 ( 2602 G-vectors) smooth grid: ( 27, 27, 25) number of k points= 16800 Methfessel-Paxton smearing, width (Ry)= 0.0019 PseudoPot. # 1 for W read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/W_pbe_v1.2.uspp.F.UPF MD5 check sum: 9c083fa34c2a2ea0f02f1f893e16e1c8 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 923 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.350 1.350 1.350 1.350 1.350 1.350 1.350 PseudoPot. # 2 for C read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/C.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 5d2aebdfa2cae82b50a7e79e9516da0f Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.1 Shape of augmentation charge: PSQ Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients Mode symmetry, C_1 (1) point group: Atomic displacements: There are 6 irreducible representations Representation 1 1 modes - To be done Representation 2 1 modes - To be done Representation 3 1 modes - To be done Representation 4 1 modes - To be done Representation 5 1 modes - To be done Representation 6 1 modes - To be done Alpha used in Ewald sum = 2.8000 negative rho (up, down): 6.721E-02 0.000E+00 PHONON : 7h50m CPU 8h16m WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 29864.1 secs av.it.: 10.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.653E-03 iter # 2 total cpu time : 29919.9 secs av.it.: 13.9 thresh= 5.150E-03 alpha_mix = 0.700 |ddv_scf|^2 = 7.700E-02 iter # 3 total cpu time : 29969.0 secs av.it.: 12.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.531E-04 iter # 4 total cpu time : 30019.3 secs av.it.: 12.9 thresh= 1.238E-03 alpha_mix = 0.700 |ddv_scf|^2 = 9.778E-06 iter # 5 total cpu time : 30070.6 secs av.it.: 13.4 thresh= 3.127E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.432E-07 iter # 6 total cpu time : 30122.5 secs av.it.: 13.7 thresh= 3.784E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.798E-09 iter # 7 total cpu time : 30173.2 secs av.it.: 13.2 thresh= 5.289E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.561E-11 iter # 8 total cpu time : 30227.5 secs av.it.: 14.1 thresh= 9.778E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.886E-10 iter # 9 total cpu time : 30273.3 secs av.it.: 11.5 thresh= 2.624E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.701E-11 iter # 10 total cpu time : 30321.7 secs av.it.: 12.1 thresh= 7.550E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.813E-12 iter # 11 total cpu time : 30373.7 secs av.it.: 13.4 thresh= 1.677E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.000E-13 iter # 12 total cpu time : 30428.0 secs av.it.: 13.4 thresh= 7.746E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.916E-14 iter # 13 total cpu time : 30480.6 secs av.it.: 13.6 thresh= 1.384E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.438E-15 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 30519.6 secs av.it.: 7.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.365E-05 iter # 2 total cpu time : 30574.7 secs av.it.: 13.9 thresh= 9.146E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.586E-03 iter # 3 total cpu time : 30617.7 secs av.it.: 10.8 thresh= 5.086E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.035E-06 iter # 4 total cpu time : 30670.6 secs av.it.: 13.4 thresh= 1.017E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.199E-08 iter # 5 total cpu time : 30724.6 secs av.it.: 13.9 thresh= 2.490E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.387E-08 iter # 6 total cpu time : 30775.2 secs av.it.: 13.1 thresh= 2.095E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.721E-10 iter # 7 total cpu time : 30826.6 secs av.it.: 13.6 thresh= 1.929E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.515E-11 iter # 8 total cpu time : 30879.1 secs av.it.: 13.8 thresh= 5.015E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.556E-11 iter # 9 total cpu time : 30928.5 secs av.it.: 12.3 thresh= 8.693E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.903E-11 iter # 10 total cpu time : 30975.2 secs av.it.: 11.3 thresh= 9.951E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.372E-13 iter # 11 total cpu time : 31030.5 secs av.it.: 13.8 thresh= 9.150E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.130E-12 iter # 12 total cpu time : 31082.2 secs av.it.: 12.5 thresh= 1.063E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.373E-14 iter # 13 total cpu time : 31133.4 secs av.it.: 13.3 thresh= 2.715E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.728E-15 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 31178.9 secs av.it.: 7.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.029E-04 iter # 2 total cpu time : 31234.0 secs av.it.: 13.9 thresh= 2.007E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.324E-02 iter # 3 total cpu time : 31278.8 secs av.it.: 11.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.117E-06 iter # 4 total cpu time : 31334.8 secs av.it.: 14.2 thresh= 1.057E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.381E-06 iter # 5 total cpu time : 31386.3 secs av.it.: 13.0 thresh= 1.175E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.991E-08 iter # 6 total cpu time : 31438.0 secs av.it.: 13.6 thresh= 1.411E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.835E-10 iter # 7 total cpu time : 31492.2 secs av.it.: 13.2 thresh= 2.199E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.911E-11 iter # 8 total cpu time : 31544.9 secs av.it.: 12.8 thresh= 9.440E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.797E-11 iter # 9 total cpu time : 31597.6 secs av.it.: 12.6 thresh= 8.830E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.199E-10 iter # 10 total cpu time : 31644.1 secs av.it.: 11.8 thresh= 1.095E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.770E-12 iter # 11 total cpu time : 31697.2 secs av.it.: 13.2 thresh= 1.664E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.958E-13 iter # 12 total cpu time : 31751.9 secs av.it.: 13.5 thresh= 5.438E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.826E-14 iter # 13 total cpu time : 31807.7 secs av.it.: 13.8 thresh= 1.351E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.443E-15 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 31856.2 secs av.it.: 10.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.941E-03 iter # 2 total cpu time : 31912.7 secs av.it.: 13.9 thresh= 5.423E-03 alpha_mix = 0.700 |ddv_scf|^2 = 9.016E-02 iter # 3 total cpu time : 31964.9 secs av.it.: 12.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.354E-05 iter # 4 total cpu time : 32019.4 secs av.it.: 13.3 thresh= 7.317E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.975E-06 iter # 5 total cpu time : 32069.9 secs av.it.: 13.0 thresh= 3.158E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.785E-07 iter # 6 total cpu time : 32123.4 secs av.it.: 13.2 thresh= 4.225E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.837E-09 iter # 7 total cpu time : 32177.3 secs av.it.: 13.3 thresh= 5.326E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.006E-10 iter # 8 total cpu time : 32233.7 secs av.it.: 14.1 thresh= 1.416E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.867E-09 iter # 9 total cpu time : 32278.3 secs av.it.: 11.1 thresh= 5.354E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.628E-11 iter # 10 total cpu time : 32332.9 secs av.it.: 13.0 thresh= 6.803E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.108E-11 iter # 11 total cpu time : 32385.2 secs av.it.: 12.3 thresh= 5.575E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.730E-13 iter # 12 total cpu time : 32438.8 secs av.it.: 13.3 thresh= 6.877E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.912E-14 iter # 13 total cpu time : 32490.8 secs av.it.: 13.6 thresh= 1.383E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.455E-15 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 32545.0 secs av.it.: 10.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.085E-03 iter # 2 total cpu time : 32602.1 secs av.it.: 13.9 thresh= 4.566E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.304E-02 iter # 3 total cpu time : 32654.3 secs av.it.: 12.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.381E-05 iter # 4 total cpu time : 32705.7 secs av.it.: 13.2 thresh= 7.335E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.614E-06 iter # 5 total cpu time : 32759.1 secs av.it.: 13.0 thresh= 3.101E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.092E-07 iter # 6 total cpu time : 32812.0 secs av.it.: 13.0 thresh= 4.574E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.866E-10 iter # 7 total cpu time : 32870.6 secs av.it.: 14.4 thresh= 1.966E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.568E-10 iter # 8 total cpu time : 32925.9 secs av.it.: 13.4 thresh= 1.889E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.830E-09 iter # 9 total cpu time : 32972.4 secs av.it.: 11.5 thresh= 4.277E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.007E-11 iter # 10 total cpu time : 33030.3 secs av.it.: 13.6 thresh= 3.174E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.398E-11 iter # 11 total cpu time : 33081.6 secs av.it.: 12.4 thresh= 3.739E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.422E-13 iter # 12 total cpu time : 33143.0 secs av.it.: 13.4 thresh= 9.177E-08 alpha_mix = 0.700 |ddv_scf|^2 = 9.206E-14 iter # 13 total cpu time : 33196.3 secs av.it.: 12.9 thresh= 3.034E-08 alpha_mix = 0.700 |ddv_scf|^2 = 9.216E-15 iter # 14 total cpu time : 33247.0 secs av.it.: 13.0 thresh= 9.600E-09 alpha_mix = 0.700 |ddv_scf|^2 = 4.172E-15 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 33295.2 secs av.it.: 7.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.933E-04 iter # 2 total cpu time : 33350.3 secs av.it.: 13.8 thresh= 1.713E-03 alpha_mix = 0.700 |ddv_scf|^2 = 8.951E-03 iter # 3 total cpu time : 33394.3 secs av.it.: 10.9 thresh= 9.461E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.099E-06 iter # 4 total cpu time : 33455.3 secs av.it.: 12.9 thresh= 2.470E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.013E-07 iter # 5 total cpu time : 33508.7 secs av.it.: 13.1 thresh= 7.080E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.736E-08 iter # 6 total cpu time : 33562.2 secs av.it.: 13.6 thresh= 1.933E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.594E-10 iter # 7 total cpu time : 33614.1 secs av.it.: 13.6 thresh= 2.365E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.980E-10 iter # 8 total cpu time : 33664.9 secs av.it.: 12.6 thresh= 1.407E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.327E-11 iter # 9 total cpu time : 33716.1 secs av.it.: 12.8 thresh= 7.298E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.818E-10 iter # 10 total cpu time : 33761.0 secs av.it.: 11.4 thresh= 1.348E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.595E-13 iter # 11 total cpu time : 33814.3 secs av.it.: 13.3 thresh= 5.094E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.851E-14 iter # 12 total cpu time : 33865.1 secs av.it.: 12.8 thresh= 2.202E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.388E-15 End of self-consistent calculation Convergence has been achieved Number of q in the star = 12 List of q in the star: 1 0.142857143 0.247435830 0.256555576 2 0.142857143 0.247435830 -0.256555576 3 -0.142857143 0.247435830 0.256555576 4 -0.142857143 0.247435830 -0.256555576 5 0.142857143 -0.247435830 0.256555576 6 -0.285714286 -0.000000000 0.256555576 7 0.285714286 0.000000000 0.256555576 8 -0.142857143 -0.247435830 0.256555576 9 0.142857143 -0.247435830 -0.256555576 10 -0.285714286 -0.000000000 -0.256555576 11 -0.142857143 -0.247435830 -0.256555576 12 0.285714286 0.000000000 -0.256555576 Diagonalizing the dynamical matrix q = ( 0.142857143 0.247435830 0.256555576 ) ************************************************************************** freq ( 1) = 4.930586 [THz] = 164.466634 [cm-1] freq ( 2) = 5.290099 [THz] = 176.458693 [cm-1] freq ( 3) = 6.825413 [THz] = 227.671263 [cm-1] freq ( 4) = 17.543616 [THz] = 585.192051 [cm-1] freq ( 5) = 18.442673 [THz] = 615.181367 [cm-1] freq ( 6) = 20.042154 [THz] = 668.534295 [cm-1] ************************************************************************** Mode symmetry, C_1 (1) point group: freq ( 1- 1) = 164.5 [cm-1] --> A freq ( 2- 2) = 176.5 [cm-1] --> A freq ( 3- 3) = 227.7 [cm-1] --> A freq ( 4- 4) = 585.2 [cm-1] --> A freq ( 5- 5) = 615.2 [cm-1] --> A freq ( 6- 6) = 668.5 [cm-1] --> A Calculation of q = 0.1428571 0.2474358 0.3848334 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 308 153 54 7382 2602 550 Max 309 156 55 7385 2603 553 Sum 925 463 163 22151 7807 1653 Using Slab Decomposition Title: default bravais-lattice index = 0 lattice parameter (alat) = 5.5247 a.u. unit-cell volume = 142.3047 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 13 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 440.0000 Ry Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.524717 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.974448 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 0.000000 1.026222 ) PseudoPot. # 1 for W read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/W_pbe_v1.2.uspp.F.UPF MD5 check sum: 9c083fa34c2a2ea0f02f1f893e16e1c8 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 923 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.350 1.350 1.350 1.350 1.350 1.350 1.350 PseudoPot. # 2 for C read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/C.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 5d2aebdfa2cae82b50a7e79e9516da0f Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.1 Shape of augmentation charge: PSQ Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential W 14.00 183.84000 W ( 1.00) C 4.00 12.01100 C ( 1.00) 12 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 W tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 C tau( 2) = ( 0.5000000 0.2886751 0.4872239 ) number of k points= 16800 Methfessel-Paxton smearing, width (Ry)= 0.0019 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 22151 G-vectors FFT dimensions: ( 40, 40, 36) Smooth grid: 7807 G-vectors FFT dimensions: ( 27, 27, 25) Estimated max dynamical RAM per process > 16.51 MB Estimated total dynamical RAM > 396.28 MB The potential is recalculated from file : ./_ph0/WC.save/charge-density negative rho (up, down): 6.721E-02 0.000E+00 Starting wfcs are 17 atomic wfcs Checking if some PAW data can be deallocated... Band Structure Calculation Davidson diagonalization with overlap ethr = 5.56E-11, avg # of iterations = 12.7 total cpu time spent up to now is 1281.1 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 20.2697 ev Writing output data file ./_ph0/WC.save/ default bravais-lattice index = 0 lattice parameter (alat) = 5.5247 a.u. unit-cell volume = 142.3047 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 55.0000 Ry charge density cut-off = 440.0000 Ry convergence threshold = 5.0E-15 beta = 0.7000 number of iterations used = 4 Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.52472 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.0000 0.0000 0.0000 ) a(2) = ( -0.5000 0.8660 0.0000 ) a(3) = ( 0.0000 0.0000 0.9744 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.0000 0.5774 0.0000 ) b(2) = ( 0.0000 1.1547 0.0000 ) b(3) = ( 0.0000 0.0000 1.0262 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 W 183.8400 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 C 12.0110 tau( 2) = ( 0.50000 0.28868 0.48722 ) Computing dynamical matrix for q = ( 0.1428571 0.2474358 0.3848334 ) No symmetry! G cutoff = 340.1833 ( 7385 G-vectors) FFT grid: ( 40, 40, 36) G cutoff = 170.0917 ( 2602 G-vectors) smooth grid: ( 27, 27, 25) number of k points= 16800 Methfessel-Paxton smearing, width (Ry)= 0.0019 PseudoPot. # 1 for W read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/W_pbe_v1.2.uspp.F.UPF MD5 check sum: 9c083fa34c2a2ea0f02f1f893e16e1c8 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 923 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.350 1.350 1.350 1.350 1.350 1.350 1.350 PseudoPot. # 2 for C read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/C.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 5d2aebdfa2cae82b50a7e79e9516da0f Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.1 Shape of augmentation charge: PSQ Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients Mode symmetry, C_1 (1) point group: Atomic displacements: There are 6 irreducible representations Representation 1 1 modes - To be done Representation 2 1 modes - To be done Representation 3 1 modes - To be done Representation 4 1 modes - To be done Representation 5 1 modes - To be done Representation 6 1 modes - To be done Alpha used in Ewald sum = 2.8000 negative rho (up, down): 6.721E-02 0.000E+00 PHONON : 8h54m CPU 9h26m WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 34052.2 secs av.it.: 10.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.192E-03 iter # 2 total cpu time : 34117.1 secs av.it.: 14.1 thresh= 3.453E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.373E-02 iter # 3 total cpu time : 34166.4 secs av.it.: 12.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.002E-04 iter # 4 total cpu time : 34219.0 secs av.it.: 12.6 thresh= 1.733E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.444E-06 iter # 5 total cpu time : 34275.1 secs av.it.: 13.5 thresh= 2.333E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.159E-08 iter # 6 total cpu time : 34331.0 secs av.it.: 13.8 thresh= 2.271E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.450E-09 iter # 7 total cpu time : 34383.3 secs av.it.: 13.5 thresh= 4.950E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.204E-10 iter # 8 total cpu time : 34444.5 secs av.it.: 14.0 thresh= 1.097E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.824E-11 iter # 9 total cpu time : 34499.2 secs av.it.: 13.6 thresh= 4.271E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.990E-11 iter # 10 total cpu time : 34551.2 secs av.it.: 12.0 thresh= 7.740E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.696E-13 iter # 11 total cpu time : 34611.1 secs av.it.: 13.8 thresh= 5.192E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.401E-13 iter # 12 total cpu time : 34666.6 secs av.it.: 13.3 thresh= 3.743E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.018E-14 iter # 13 total cpu time : 34722.6 secs av.it.: 13.4 thresh= 1.009E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.071E-15 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 34762.4 secs av.it.: 7.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.444E-05 iter # 2 total cpu time : 34822.7 secs av.it.: 14.1 thresh= 6.666E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.904E-04 iter # 3 total cpu time : 34873.1 secs av.it.: 11.8 thresh= 2.628E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.718E-06 iter # 4 total cpu time : 34924.8 secs av.it.: 13.3 thresh= 1.311E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.660E-07 iter # 5 total cpu time : 34979.3 secs av.it.: 13.3 thresh= 6.050E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.751E-08 iter # 6 total cpu time : 35034.5 secs av.it.: 13.6 thresh= 1.323E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.410E-10 iter # 7 total cpu time : 35091.3 secs av.it.: 13.8 thresh= 1.847E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.010E-11 iter # 8 total cpu time : 35147.0 secs av.it.: 13.7 thresh= 7.078E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.390E-11 iter # 9 total cpu time : 35200.5 secs av.it.: 13.0 thresh= 7.342E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.339E-10 iter # 10 total cpu time : 35252.1 secs av.it.: 11.8 thresh= 1.157E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.029E-13 iter # 11 total cpu time : 35310.4 secs av.it.: 14.3 thresh= 4.505E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.135E-13 iter # 12 total cpu time : 35366.5 secs av.it.: 13.2 thresh= 4.621E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.882E-14 iter # 13 total cpu time : 35423.1 secs av.it.: 13.0 thresh= 1.970E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.095E-15 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 35464.9 secs av.it.: 7.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.832E-04 iter # 2 total cpu time : 35524.3 secs av.it.: 14.0 thresh= 1.354E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.067E-03 iter # 3 total cpu time : 35576.0 secs av.it.: 11.8 thresh= 5.538E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.432E-06 iter # 4 total cpu time : 35632.6 secs av.it.: 13.3 thresh= 1.560E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.261E-07 iter # 5 total cpu time : 35691.3 secs av.it.: 13.3 thresh= 8.521E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.970E-08 iter # 6 total cpu time : 35767.7 secs av.it.: 13.5 thresh= 1.403E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.528E-10 iter # 7 total cpu time : 35826.2 secs av.it.: 13.8 thresh= 1.590E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.909E-11 iter # 8 total cpu time : 35884.4 secs av.it.: 13.5 thresh= 7.006E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.491E-12 iter # 9 total cpu time : 35950.3 secs av.it.: 13.8 thresh= 2.343E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.687E-11 iter # 10 total cpu time : 36002.0 secs av.it.: 11.9 thresh= 6.072E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.535E-13 iter # 11 total cpu time : 36060.8 secs av.it.: 13.6 thresh= 5.945E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.198E-13 iter # 12 total cpu time : 36115.8 secs av.it.: 12.8 thresh= 5.655E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.143E-14 iter # 13 total cpu time : 36171.7 secs av.it.: 13.3 thresh= 2.036E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.063E-15 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 36222.9 secs av.it.: 10.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.005E-04 iter # 2 total cpu time : 36283.2 secs av.it.: 14.1 thresh= 2.451E-03 alpha_mix = 0.700 |ddv_scf|^2 = 8.968E-03 iter # 3 total cpu time : 36335.7 secs av.it.: 11.9 thresh= 9.470E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.391E-05 iter # 4 total cpu time : 36391.9 secs av.it.: 13.2 thresh= 4.889E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.627E-07 iter # 5 total cpu time : 36449.4 secs av.it.: 13.7 thresh= 6.802E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.879E-07 iter # 6 total cpu time : 36503.5 secs av.it.: 13.0 thresh= 4.334E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.907E-09 iter # 7 total cpu time : 36557.3 secs av.it.: 13.8 thresh= 4.367E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.932E-11 iter # 8 total cpu time : 36616.7 secs av.it.: 14.1 thresh= 9.966E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.198E-11 iter # 9 total cpu time : 36673.3 secs av.it.: 13.1 thresh= 3.461E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.004E-12 iter # 10 total cpu time : 36735.2 secs av.it.: 13.5 thresh= 2.001E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.706E-12 iter # 11 total cpu time : 36786.8 secs av.it.: 12.3 thresh= 2.776E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.331E-14 iter # 12 total cpu time : 36843.1 secs av.it.: 13.8 thresh= 1.527E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.212E-14 iter # 13 total cpu time : 36898.1 secs av.it.: 13.5 thresh= 1.101E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.820E-15 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 36946.2 secs av.it.: 10.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.023E-04 iter # 2 total cpu time : 37004.3 secs av.it.: 14.1 thresh= 2.241E-03 alpha_mix = 0.700 |ddv_scf|^2 = 7.202E-03 iter # 3 total cpu time : 37055.0 secs av.it.: 11.9 thresh= 8.487E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.097E-05 iter # 4 total cpu time : 37110.8 secs av.it.: 13.3 thresh= 5.565E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.799E-06 iter # 5 total cpu time : 37162.6 secs av.it.: 13.1 thresh= 2.191E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.072E-07 iter # 6 total cpu time : 37217.0 secs av.it.: 13.2 thresh= 3.274E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.949E-10 iter # 7 total cpu time : 37275.8 secs av.it.: 14.2 thresh= 2.991E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.109E-10 iter # 8 total cpu time : 37331.6 secs av.it.: 13.8 thresh= 1.053E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.404E-12 iter # 9 total cpu time : 37387.7 secs av.it.: 13.9 thresh= 2.531E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.689E-11 iter # 10 total cpu time : 37435.7 secs av.it.: 12.1 thresh= 5.185E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.022E-13 iter # 11 total cpu time : 37490.9 secs av.it.: 13.5 thresh= 5.498E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.105E-14 iter # 12 total cpu time : 37546.8 secs av.it.: 13.8 thresh= 1.762E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.722E-14 iter # 13 total cpu time : 37602.6 secs av.it.: 13.3 thresh= 1.312E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.460E-15 iter # 14 total cpu time : 37662.4 secs av.it.: 12.7 thresh= 8.038E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.420E-15 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 37699.9 secs av.it.: 7.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.701E-05 iter # 2 total cpu time : 37758.0 secs av.it.: 14.1 thresh= 6.856E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.718E-04 iter # 3 total cpu time : 37808.5 secs av.it.: 11.9 thresh= 2.391E-03 alpha_mix = 0.700 |ddv_scf|^2 = 8.547E-06 iter # 4 total cpu time : 37859.7 secs av.it.: 12.8 thresh= 2.923E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.089E-07 iter # 5 total cpu time : 37914.8 secs av.it.: 13.2 thresh= 7.134E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.370E-08 iter # 6 total cpu time : 37970.0 secs av.it.: 13.5 thresh= 1.171E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.971E-10 iter # 7 total cpu time : 38026.2 secs av.it.: 13.8 thresh= 1.993E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.175E-10 iter # 8 total cpu time : 38082.7 secs av.it.: 13.1 thresh= 1.084E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.828E-12 iter # 9 total cpu time : 38141.0 secs av.it.: 13.6 thresh= 1.352E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.915E-12 iter # 10 total cpu time : 38188.9 secs av.it.: 12.1 thresh= 2.432E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.087E-13 iter # 11 total cpu time : 38243.5 secs av.it.: 12.9 thresh= 5.556E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.810E-14 iter # 12 total cpu time : 38300.5 secs av.it.: 13.7 thresh= 1.345E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.016E-15 iter # 13 total cpu time : 38357.4 secs av.it.: 13.9 thresh= 8.376E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.107E-14 iter # 14 total cpu time : 38413.2 secs av.it.: 12.5 thresh= 1.052E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.527E-15 End of self-consistent calculation Convergence has been achieved Number of q in the star = 12 List of q in the star: 1 0.142857143 0.247435830 0.384833363 2 0.142857143 0.247435830 -0.384833363 3 -0.142857143 0.247435830 0.384833363 4 -0.142857143 0.247435830 -0.384833363 5 0.142857143 -0.247435830 0.384833363 6 -0.285714286 -0.000000000 0.384833363 7 0.285714286 0.000000000 0.384833363 8 -0.142857143 -0.247435830 0.384833363 9 0.142857143 -0.247435830 -0.384833363 10 -0.285714286 -0.000000000 -0.384833363 11 -0.142857143 -0.247435830 -0.384833363 12 0.285714286 0.000000000 -0.384833363 Diagonalizing the dynamical matrix q = ( 0.142857143 0.247435830 0.384833363 ) ************************************************************************** freq ( 1) = 5.602049 [THz] = 186.864239 [cm-1] freq ( 2) = 5.882786 [THz] = 196.228626 [cm-1] freq ( 3) = 7.579351 [THz] = 252.819921 [cm-1] freq ( 4) = 17.260920 [THz] = 575.762302 [cm-1] freq ( 5) = 17.969947 [THz] = 599.412906 [cm-1] freq ( 6) = 20.827681 [THz] = 694.736658 [cm-1] ************************************************************************** Mode symmetry, C_1 (1) point group: freq ( 1- 1) = 186.9 [cm-1] --> A freq ( 2- 2) = 196.2 [cm-1] --> A freq ( 3- 3) = 252.8 [cm-1] --> A freq ( 4- 4) = 575.8 [cm-1] --> A freq ( 5- 5) = 599.4 [cm-1] --> A freq ( 6- 6) = 694.7 [cm-1] --> A Calculation of q = 0.1428571 0.2474358 -0.5131112 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 308 153 53 7382 2602 519 Max 309 156 55 7385 2603 519 Sum 925 463 163 22151 7807 1557 Using Slab Decomposition Title: default bravais-lattice index = 0 lattice parameter (alat) = 5.5247 a.u. unit-cell volume = 142.3047 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 13 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 440.0000 Ry Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.524717 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.974448 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 0.000000 1.026222 ) PseudoPot. # 1 for W read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/W_pbe_v1.2.uspp.F.UPF MD5 check sum: 9c083fa34c2a2ea0f02f1f893e16e1c8 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 923 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.350 1.350 1.350 1.350 1.350 1.350 1.350 PseudoPot. # 2 for C read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/C.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 5d2aebdfa2cae82b50a7e79e9516da0f Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.1 Shape of augmentation charge: PSQ Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential W 14.00 183.84000 W ( 1.00) C 4.00 12.01100 C ( 1.00) 12 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 W tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 C tau( 2) = ( 0.5000000 0.2886751 0.4872239 ) number of k points= 8800 Methfessel-Paxton smearing, width (Ry)= 0.0019 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 22151 G-vectors FFT dimensions: ( 40, 40, 36) Smooth grid: 7807 G-vectors FFT dimensions: ( 27, 27, 25) Estimated max dynamical RAM per process > 16.56 MB Estimated total dynamical RAM > 397.42 MB The potential is recalculated from file : ./_ph0/WC.save/charge-density negative rho (up, down): 6.721E-02 0.000E+00 Starting wfcs are 17 atomic wfcs Checking if some PAW data can be deallocated... Band Structure Calculation Davidson diagonalization with overlap ethr = 5.56E-11, avg # of iterations = 12.6 total cpu time spent up to now is 1350.9 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 20.2697 ev Writing output data file ./_ph0/WC.save/ default bravais-lattice index = 0 lattice parameter (alat) = 5.5247 a.u. unit-cell volume = 142.3047 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 55.0000 Ry charge density cut-off = 440.0000 Ry convergence threshold = 5.0E-15 beta = 0.7000 number of iterations used = 4 Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.52472 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.0000 0.0000 0.0000 ) a(2) = ( -0.5000 0.8660 0.0000 ) a(3) = ( 0.0000 0.0000 0.9744 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.0000 0.5774 0.0000 ) b(2) = ( 0.0000 1.1547 0.0000 ) b(3) = ( 0.0000 0.0000 1.0262 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 W 183.8400 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 C 12.0110 tau( 2) = ( 0.50000 0.28868 0.48722 ) Computing dynamical matrix for q = ( 0.1428571 0.2474358 -0.5131112 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 340.1833 ( 7385 G-vectors) FFT grid: ( 40, 40, 36) G cutoff = 170.0917 ( 2602 G-vectors) smooth grid: ( 27, 27, 25) number of k points= 8800 Methfessel-Paxton smearing, width (Ry)= 0.0019 PseudoPot. # 1 for W read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/W_pbe_v1.2.uspp.F.UPF MD5 check sum: 9c083fa34c2a2ea0f02f1f893e16e1c8 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 923 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.350 1.350 1.350 1.350 1.350 1.350 1.350 PseudoPot. # 2 for C read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/C.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 5d2aebdfa2cae82b50a7e79e9516da0f Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.1 Shape of augmentation charge: PSQ Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients Mode symmetry, C_s (m) point group: Atomic displacements: There are 6 irreducible representations Representation 1 1 modes - To be done Representation 2 1 modes - To be done Representation 3 1 modes - To be done Representation 4 1 modes - To be done Representation 5 1 modes - To be done Representation 6 1 modes - To be done Alpha used in Ewald sum = 2.8000 negative rho (up, down): 6.721E-02 0.000E+00 PHONON : 10h 1m CPU 10h41m WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 38514.0 secs av.it.: 7.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.381E-04 iter # 2 total cpu time : 38543.8 secs av.it.: 13.8 thresh= 1.175E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.472E-03 iter # 3 total cpu time : 38570.1 secs av.it.: 11.8 thresh= 3.837E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.441E-06 iter # 4 total cpu time : 38596.9 secs av.it.: 12.9 thresh= 1.562E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.508E-08 iter # 5 total cpu time : 38625.6 secs av.it.: 13.2 thresh= 1.228E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.656E-10 iter # 6 total cpu time : 38652.9 secs av.it.: 13.1 thresh= 1.630E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.019E-12 iter # 7 total cpu time : 38680.3 secs av.it.: 13.3 thresh= 3.003E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.019E-13 iter # 8 total cpu time : 38706.0 secs av.it.: 12.6 thresh= 5.494E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.610E-14 iter # 9 total cpu time : 38733.6 secs av.it.: 13.6 thresh= 1.900E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.122E-14 iter # 10 total cpu time : 38759.6 secs av.it.: 12.9 thresh= 2.030E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.491E-14 iter # 11 total cpu time : 38785.3 secs av.it.: 12.3 thresh= 1.578E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.993E-16 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 38808.3 secs av.it.: 9.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.669E-04 iter # 2 total cpu time : 38838.7 secs av.it.: 13.9 thresh= 1.634E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.336E-03 iter # 3 total cpu time : 38863.8 secs av.it.: 11.9 thresh= 4.833E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.319E-05 iter # 4 total cpu time : 38890.2 secs av.it.: 12.9 thresh= 4.816E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.956E-07 iter # 5 total cpu time : 38916.5 secs av.it.: 13.0 thresh= 4.422E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.533E-10 iter # 6 total cpu time : 38945.6 secs av.it.: 14.0 thresh= 2.556E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.335E-11 iter # 7 total cpu time : 38974.0 secs av.it.: 13.9 thresh= 3.653E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.239E-13 iter # 8 total cpu time : 39001.8 secs av.it.: 13.7 thresh= 9.077E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.980E-12 iter # 9 total cpu time : 39026.5 secs av.it.: 12.3 thresh= 1.407E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.248E-13 iter # 10 total cpu time : 39052.8 secs av.it.: 12.7 thresh= 4.741E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.289E-15 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 39075.2 secs av.it.: 9.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.198E-04 iter # 2 total cpu time : 39105.1 secs av.it.: 14.1 thresh= 1.094E-03 alpha_mix = 0.700 |ddv_scf|^2 = 9.395E-04 iter # 3 total cpu time : 39129.7 secs av.it.: 12.0 thresh= 3.065E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.561E-05 iter # 4 total cpu time : 39156.1 secs av.it.: 12.9 thresh= 3.951E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.915E-07 iter # 5 total cpu time : 39182.8 secs av.it.: 13.1 thresh= 4.376E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.493E-09 iter # 6 total cpu time : 39210.9 secs av.it.: 13.9 thresh= 3.863E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.295E-12 iter # 7 total cpu time : 39238.9 secs av.it.: 14.0 thresh= 3.049E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.730E-13 iter # 8 total cpu time : 39267.0 secs av.it.: 14.0 thresh= 6.877E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.365E-12 iter # 9 total cpu time : 39292.7 secs av.it.: 12.4 thresh= 1.168E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.838E-13 iter # 10 total cpu time : 39318.3 secs av.it.: 12.6 thresh= 4.287E-08 alpha_mix = 0.700 |ddv_scf|^2 = 9.418E-15 iter # 11 total cpu time : 39345.0 secs av.it.: 13.2 thresh= 9.705E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.313E-15 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 39368.2 secs av.it.: 10.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.664E-04 iter # 2 total cpu time : 39397.0 secs av.it.: 13.4 thresh= 2.768E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.021E-03 iter # 3 total cpu time : 39421.1 secs av.it.: 11.6 thresh= 5.496E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.070E-05 iter # 4 total cpu time : 39446.7 secs av.it.: 12.7 thresh= 3.271E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.807E-08 iter # 5 total cpu time : 39473.5 secs av.it.: 13.1 thresh= 1.675E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.699E-10 iter # 6 total cpu time : 39500.4 secs av.it.: 13.2 thresh= 2.387E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.858E-11 iter # 7 total cpu time : 39525.7 secs av.it.: 12.2 thresh= 6.211E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.567E-13 iter # 8 total cpu time : 39550.7 secs av.it.: 12.2 thresh= 8.103E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.596E-14 iter # 9 total cpu time : 39576.1 secs av.it.: 12.4 thresh= 1.896E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.383E-16 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 39592.6 secs av.it.: 6.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.437E-06 iter # 2 total cpu time : 39621.5 secs av.it.: 13.3 thresh= 1.561E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.691E-06 iter # 3 total cpu time : 39647.0 secs av.it.: 12.4 thresh= 1.640E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.990E-07 iter # 4 total cpu time : 39671.3 secs av.it.: 11.8 thresh= 8.361E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.020E-09 iter # 5 total cpu time : 39698.0 secs av.it.: 13.2 thresh= 7.759E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.499E-10 iter # 6 total cpu time : 39723.4 secs av.it.: 12.6 thresh= 3.082E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.595E-12 iter # 7 total cpu time : 39748.7 secs av.it.: 12.3 thresh= 2.365E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.351E-13 iter # 8 total cpu time : 39772.9 secs av.it.: 11.5 thresh= 4.849E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.030E-14 iter # 9 total cpu time : 39799.6 secs av.it.: 13.1 thresh= 1.425E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.409E-14 iter # 10 total cpu time : 39824.0 secs av.it.: 11.8 thresh= 1.552E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.081E-16 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 39841.7 secs av.it.: 6.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.937E-05 iter # 2 total cpu time : 39870.6 secs av.it.: 13.3 thresh= 4.401E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.113E-05 iter # 3 total cpu time : 39894.9 secs av.it.: 11.7 thresh= 7.819E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.787E-07 iter # 4 total cpu time : 39920.0 secs av.it.: 12.3 thresh= 9.374E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.884E-08 iter # 5 total cpu time : 39945.5 secs av.it.: 12.5 thresh= 1.372E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.259E-10 iter # 6 total cpu time : 39971.7 secs av.it.: 12.8 thresh= 1.805E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.959E-12 iter # 7 total cpu time : 39997.6 secs av.it.: 12.3 thresh= 2.441E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.040E-13 iter # 8 total cpu time : 40022.0 secs av.it.: 12.0 thresh= 4.517E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.509E-14 iter # 9 total cpu time : 40049.2 secs av.it.: 13.2 thresh= 1.228E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.915E-14 iter # 10 total cpu time : 40073.7 secs av.it.: 11.8 thresh= 1.384E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.192E-16 End of self-consistent calculation Convergence has been achieved Number of q in the star = 6 List of q in the star: 1 0.142857143 0.247435830 -0.513111151 2 -0.142857143 0.247435830 -0.513111151 3 0.142857143 -0.247435830 -0.513111151 4 -0.285714286 -0.000000000 -0.513111151 5 0.285714286 0.000000000 -0.513111151 6 -0.142857143 -0.247435830 -0.513111151 Diagonalizing the dynamical matrix q = ( 0.142857143 0.247435830 -0.513111151 ) ************************************************************************** freq ( 1) = 5.824170 [THz] = 194.273387 [cm-1] freq ( 2) = 6.105165 [THz] = 203.646396 [cm-1] freq ( 3) = 7.801083 [THz] = 260.216110 [cm-1] freq ( 4) = 17.220669 [THz] = 574.419676 [cm-1] freq ( 5) = 17.836755 [THz] = 594.970095 [cm-1] freq ( 6) = 21.139976 [THz] = 705.153713 [cm-1] ************************************************************************** Mode symmetry, C_s (m) point group: freq ( 1- 1) = 194.3 [cm-1] --> A' freq ( 2- 2) = 203.6 [cm-1] --> A' freq ( 3- 3) = 260.2 [cm-1] --> A'' freq ( 4- 4) = 574.4 [cm-1] --> A'' freq ( 5- 5) = 595.0 [cm-1] --> A'' freq ( 6- 6) = 705.2 [cm-1] --> A' Calculation of q = 0.1428571 0.4123930 0.0000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 308 153 54 7382 2602 546 Max 309 156 55 7385 2603 549 Sum 925 463 163 22151 7807 1641 Using Slab Decomposition Title: default bravais-lattice index = 0 lattice parameter (alat) = 5.5247 a.u. unit-cell volume = 142.3047 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 13 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 440.0000 Ry Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.524717 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.974448 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 0.000000 1.026222 ) PseudoPot. # 1 for W read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/W_pbe_v1.2.uspp.F.UPF MD5 check sum: 9c083fa34c2a2ea0f02f1f893e16e1c8 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 923 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.350 1.350 1.350 1.350 1.350 1.350 1.350 PseudoPot. # 2 for C read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/C.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 5d2aebdfa2cae82b50a7e79e9516da0f Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.1 Shape of augmentation charge: PSQ Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential W 14.00 183.84000 W ( 1.00) C 4.00 12.01100 C ( 1.00) 12 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 W tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 C tau( 2) = ( 0.5000000 0.2886751 0.4872239 ) number of k points= 8800 Methfessel-Paxton smearing, width (Ry)= 0.0019 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 22151 G-vectors FFT dimensions: ( 40, 40, 36) Smooth grid: 7807 G-vectors FFT dimensions: ( 27, 27, 25) Estimated max dynamical RAM per process > 16.49 MB Estimated total dynamical RAM > 395.75 MB The potential is recalculated from file : ./_ph0/WC.save/charge-density negative rho (up, down): 6.721E-02 0.000E+00 Starting wfcs are 17 atomic wfcs Checking if some PAW data can be deallocated... Band Structure Calculation Davidson diagonalization with overlap ethr = 5.56E-11, avg # of iterations = 12.6 total cpu time spent up to now is 1413.1 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 20.2697 ev Writing output data file ./_ph0/WC.save/ default bravais-lattice index = 0 lattice parameter (alat) = 5.5247 a.u. unit-cell volume = 142.3047 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 55.0000 Ry charge density cut-off = 440.0000 Ry convergence threshold = 5.0E-15 beta = 0.7000 number of iterations used = 4 Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.52472 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.0000 0.0000 0.0000 ) a(2) = ( -0.5000 0.8660 0.0000 ) a(3) = ( 0.0000 0.0000 0.9744 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.0000 0.5774 0.0000 ) b(2) = ( 0.0000 1.1547 0.0000 ) b(3) = ( 0.0000 0.0000 1.0262 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 W 183.8400 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 C 12.0110 tau( 2) = ( 0.50000 0.28868 0.48722 ) Computing dynamical matrix for q = ( 0.1428571 0.4123930 0.0000000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 340.1833 ( 7385 G-vectors) FFT grid: ( 40, 40, 36) G cutoff = 170.0917 ( 2602 G-vectors) smooth grid: ( 27, 27, 25) number of k points= 8800 Methfessel-Paxton smearing, width (Ry)= 0.0019 PseudoPot. # 1 for W read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/W_pbe_v1.2.uspp.F.UPF MD5 check sum: 9c083fa34c2a2ea0f02f1f893e16e1c8 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 923 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.350 1.350 1.350 1.350 1.350 1.350 1.350 PseudoPot. # 2 for C read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/C.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 5d2aebdfa2cae82b50a7e79e9516da0f Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.1 Shape of augmentation charge: PSQ Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients Mode symmetry, C_s (m) point group: Atomic displacements: There are 6 irreducible representations Representation 1 1 modes - To be done Representation 2 1 modes - To be done Representation 3 1 modes - To be done Representation 4 1 modes - To be done Representation 5 1 modes - To be done Representation 6 1 modes - To be done Alpha used in Ewald sum = 2.8000 negative rho (up, down): 6.721E-02 0.000E+00 PHONON : 10h28m CPU 11h 9m WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 40166.3 secs av.it.: 6.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.483E-05 iter # 2 total cpu time : 40196.5 secs av.it.: 13.8 thresh= 3.851E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.644E-04 iter # 3 total cpu time : 40220.7 secs av.it.: 11.1 thresh= 1.626E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.577E-06 iter # 4 total cpu time : 40247.0 secs av.it.: 13.3 thresh= 1.605E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.802E-07 iter # 5 total cpu time : 40274.0 secs av.it.: 12.9 thresh= 7.617E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.643E-08 iter # 6 total cpu time : 40301.0 secs av.it.: 13.0 thresh= 1.626E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.773E-09 iter # 7 total cpu time : 40328.1 secs av.it.: 12.7 thresh= 5.266E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.979E-10 iter # 8 total cpu time : 40353.9 secs av.it.: 13.1 thresh= 1.407E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.125E-10 iter # 9 total cpu time : 40377.9 secs av.it.: 11.4 thresh= 1.768E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.643E-12 iter # 10 total cpu time : 40405.1 secs av.it.: 13.2 thresh= 3.105E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.231E-12 iter # 11 total cpu time : 40432.3 secs av.it.: 13.2 thresh= 2.057E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.776E-13 iter # 12 total cpu time : 40458.8 secs av.it.: 13.2 thresh= 8.818E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.361E-13 iter # 13 total cpu time : 40484.2 secs av.it.: 11.9 thresh= 3.689E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.019E-14 iter # 14 total cpu time : 40510.5 secs av.it.: 13.0 thresh= 1.009E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.716E-15 iter # 15 total cpu time : 40535.5 secs av.it.: 12.2 thresh= 8.784E-09 alpha_mix = 0.700 |ddv_scf|^2 = 7.089E-15 iter # 16 total cpu time : 40560.3 secs av.it.: 12.1 thresh= 8.419E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.770E-15 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 40586.0 secs av.it.: 10.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.140E-03 iter # 2 total cpu time : 40616.1 secs av.it.: 13.6 thresh= 5.603E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.977E-02 iter # 3 total cpu time : 40641.8 secs av.it.: 12.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.014E-04 iter # 4 total cpu time : 40667.9 secs av.it.: 12.6 thresh= 1.736E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.824E-06 iter # 5 total cpu time : 40694.4 secs av.it.: 13.4 thresh= 2.612E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.939E-07 iter # 6 total cpu time : 40721.1 secs av.it.: 13.2 thresh= 5.422E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.178E-09 iter # 7 total cpu time : 40748.8 secs av.it.: 13.7 thresh= 5.637E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.352E-10 iter # 8 total cpu time : 40776.7 secs av.it.: 13.8 thresh= 2.086E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.049E-09 iter # 9 total cpu time : 40800.1 secs av.it.: 11.4 thresh= 5.522E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.502E-11 iter # 10 total cpu time : 40826.5 secs av.it.: 12.9 thresh= 5.918E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.013E-12 iter # 11 total cpu time : 40852.9 secs av.it.: 12.8 thresh= 2.452E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.553E-13 iter # 12 total cpu time : 40879.9 secs av.it.: 13.3 thresh= 5.961E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.361E-14 iter # 13 total cpu time : 40906.1 secs av.it.: 13.2 thresh= 1.537E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.969E-15 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 40929.1 secs av.it.: 9.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.716E-04 iter # 2 total cpu time : 40958.5 secs av.it.: 13.7 thresh= 2.391E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.042E-02 iter # 3 total cpu time : 40982.4 secs av.it.: 11.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.785E-05 iter # 4 total cpu time : 41008.3 secs av.it.: 13.0 thresh= 7.606E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.463E-06 iter # 5 total cpu time : 41034.8 secs av.it.: 12.9 thresh= 2.113E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.422E-07 iter # 6 total cpu time : 41061.4 secs av.it.: 13.0 thresh= 3.772E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.059E-09 iter # 7 total cpu time : 41089.0 secs av.it.: 13.5 thresh= 6.371E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.342E-10 iter # 8 total cpu time : 41116.4 secs av.it.: 13.7 thresh= 1.159E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.994E-10 iter # 9 total cpu time : 41141.5 secs av.it.: 12.1 thresh= 1.412E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.154E-11 iter # 10 total cpu time : 41167.0 secs av.it.: 12.2 thresh= 7.844E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.997E-12 iter # 11 total cpu time : 41191.8 secs av.it.: 11.9 thresh= 1.999E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.046E-13 iter # 12 total cpu time : 41218.3 secs av.it.: 13.3 thresh= 4.523E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.048E-13 iter # 13 total cpu time : 41244.8 secs av.it.: 13.1 thresh= 3.238E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.645E-14 iter # 14 total cpu time : 41271.7 secs av.it.: 13.2 thresh= 1.283E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.713E-15 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 41290.9 secs av.it.: 7.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.694E-04 iter # 2 total cpu time : 41320.4 secs av.it.: 13.6 thresh= 1.922E-03 alpha_mix = 0.700 |ddv_scf|^2 = 7.917E-03 iter # 3 total cpu time : 41343.5 secs av.it.: 11.1 thresh= 8.898E-03 alpha_mix = 0.700 |ddv_scf|^2 = 8.126E-06 iter # 4 total cpu time : 41369.7 secs av.it.: 12.7 thresh= 2.851E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.295E-07 iter # 5 total cpu time : 41396.9 secs av.it.: 13.2 thresh= 9.107E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.119E-07 iter # 6 total cpu time : 41424.6 secs av.it.: 12.8 thresh= 3.345E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.795E-10 iter # 7 total cpu time : 41451.5 secs av.it.: 13.3 thresh= 2.407E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.264E-10 iter # 8 total cpu time : 41477.5 secs av.it.: 12.7 thresh= 2.294E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.537E-09 iter # 9 total cpu time : 41501.7 secs av.it.: 11.4 thresh= 3.920E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.868E-11 iter # 10 total cpu time : 41527.8 secs av.it.: 12.9 thresh= 6.977E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.780E-11 iter # 11 total cpu time : 41554.2 secs av.it.: 12.9 thresh= 5.273E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.040E-12 iter # 12 total cpu time : 41579.9 secs av.it.: 12.7 thresh= 2.653E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.571E-12 iter # 13 total cpu time : 41605.5 secs av.it.: 12.4 thresh= 1.253E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.239E-14 iter # 14 total cpu time : 41633.1 secs av.it.: 13.5 thresh= 1.496E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.453E-14 iter # 15 total cpu time : 41658.1 secs av.it.: 11.9 thresh= 2.540E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.613E-14 iter # 16 total cpu time : 41684.0 secs av.it.: 12.6 thresh= 1.270E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.678E-15 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 41704.7 secs av.it.: 8.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.627E-05 iter # 2 total cpu time : 41733.3 secs av.it.: 13.3 thresh= 4.034E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.027E-07 iter # 3 total cpu time : 41760.9 secs av.it.: 13.6 thresh= 8.383E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.597E-09 iter # 4 total cpu time : 41787.9 secs av.it.: 13.6 thresh= 8.122E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.447E-11 iter # 5 total cpu time : 41815.6 secs av.it.: 13.6 thresh= 9.190E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.216E-12 iter # 6 total cpu time : 41842.5 secs av.it.: 13.2 thresh= 1.489E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.795E-14 iter # 7 total cpu time : 41868.4 secs av.it.: 12.6 thresh= 1.672E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.300E-15 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 41885.2 secs av.it.: 6.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.776E-06 iter # 2 total cpu time : 41921.8 secs av.it.: 13.1 thresh= 1.333E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.909E-08 iter # 3 total cpu time : 41949.9 secs av.it.: 13.5 thresh= 2.812E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.853E-09 iter # 4 total cpu time : 41977.2 secs av.it.: 12.4 thresh= 5.341E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.516E-11 iter # 5 total cpu time : 42003.8 secs av.it.: 12.8 thresh= 8.669E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.293E-12 iter # 6 total cpu time : 42027.3 secs av.it.: 11.4 thresh= 1.514E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.006E-14 iter # 7 total cpu time : 42053.8 secs av.it.: 12.8 thresh= 1.003E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.713E-17 End of self-consistent calculation Convergence has been achieved Number of q in the star = 6 List of q in the star: 1 0.142857143 0.412393049 0.000000000 2 -0.142857143 0.412393049 0.000000000 3 0.285714286 -0.329914439 0.000000000 4 -0.428571429 -0.082478610 0.000000000 5 0.428571429 -0.082478610 0.000000000 6 -0.285714286 -0.329914440 0.000000000 In addition there is the -q list: 1 -0.142857143 -0.412393049 0.000000000 2 0.142857143 -0.412393049 0.000000000 3 -0.285714286 0.329914439 0.000000000 4 0.428571429 0.082478610 0.000000000 5 -0.428571429 0.082478610 0.000000000 6 0.285714286 0.329914440 0.000000000 Diagonalizing the dynamical matrix q = ( 0.142857143 0.412393049 0.000000000 ) ************************************************************************** freq ( 1) = 5.165749 [THz] = 172.310829 [cm-1] freq ( 2) = 5.215013 [THz] = 173.954118 [cm-1] freq ( 3) = 7.196881 [THz] = 240.062093 [cm-1] freq ( 4) = 17.855712 [THz] = 595.602427 [cm-1] freq ( 5) = 18.528517 [THz] = 618.044800 [cm-1] freq ( 6) = 19.989561 [THz] = 666.779981 [cm-1] ************************************************************************** Mode symmetry, C_s (m) point group: freq ( 1- 1) = 172.3 [cm-1] --> A'' freq ( 2- 2) = 174.0 [cm-1] --> A' freq ( 3- 3) = 240.1 [cm-1] --> A' freq ( 4- 4) = 595.6 [cm-1] --> A' freq ( 5- 5) = 618.0 [cm-1] --> A'' freq ( 6- 6) = 666.8 [cm-1] --> A' Calculation of q = 0.1428571 0.4123930 0.1282778 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 308 153 54 7382 2602 550 Max 309 156 55 7385 2603 553 Sum 925 463 163 22151 7807 1653 Using Slab Decomposition Title: default bravais-lattice index = 0 lattice parameter (alat) = 5.5247 a.u. unit-cell volume = 142.3047 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 13 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 440.0000 Ry Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.524717 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.974448 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 0.000000 1.026222 ) PseudoPot. # 1 for W read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/W_pbe_v1.2.uspp.F.UPF MD5 check sum: 9c083fa34c2a2ea0f02f1f893e16e1c8 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 923 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.350 1.350 1.350 1.350 1.350 1.350 1.350 PseudoPot. # 2 for C read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/C.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 5d2aebdfa2cae82b50a7e79e9516da0f Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.1 Shape of augmentation charge: PSQ Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential W 14.00 183.84000 W ( 1.00) C 4.00 12.01100 C ( 1.00) 12 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 W tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 C tau( 2) = ( 0.5000000 0.2886751 0.4872239 ) number of k points= 16800 Methfessel-Paxton smearing, width (Ry)= 0.0019 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 22151 G-vectors FFT dimensions: ( 40, 40, 36) Smooth grid: 7807 G-vectors FFT dimensions: ( 27, 27, 25) Estimated max dynamical RAM per process > 16.50 MB Estimated total dynamical RAM > 396.01 MB The potential is recalculated from file : ./_ph0/WC.save/charge-density negative rho (up, down): 6.721E-02 0.000E+00 Starting wfcs are 17 atomic wfcs Checking if some PAW data can be deallocated... Band Structure Calculation Davidson diagonalization with overlap ethr = 5.56E-11, avg # of iterations = 12.7 total cpu time spent up to now is 1536.6 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 20.2697 ev Writing output data file ./_ph0/WC.save/ default bravais-lattice index = 0 lattice parameter (alat) = 5.5247 a.u. unit-cell volume = 142.3047 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 55.0000 Ry charge density cut-off = 440.0000 Ry convergence threshold = 5.0E-15 beta = 0.7000 number of iterations used = 4 Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.52472 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.0000 0.0000 0.0000 ) a(2) = ( -0.5000 0.8660 0.0000 ) a(3) = ( 0.0000 0.0000 0.9744 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.0000 0.5774 0.0000 ) b(2) = ( 0.0000 1.1547 0.0000 ) b(3) = ( 0.0000 0.0000 1.0262 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 W 183.8400 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 C 12.0110 tau( 2) = ( 0.50000 0.28868 0.48722 ) Computing dynamical matrix for q = ( 0.1428571 0.4123930 0.1282778 ) No symmetry! G cutoff = 340.1833 ( 7385 G-vectors) FFT grid: ( 40, 40, 36) G cutoff = 170.0917 ( 2602 G-vectors) smooth grid: ( 27, 27, 25) number of k points= 16800 Methfessel-Paxton smearing, width (Ry)= 0.0019 PseudoPot. # 1 for W read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/W_pbe_v1.2.uspp.F.UPF MD5 check sum: 9c083fa34c2a2ea0f02f1f893e16e1c8 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 923 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.350 1.350 1.350 1.350 1.350 1.350 1.350 PseudoPot. # 2 for C read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/C.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 5d2aebdfa2cae82b50a7e79e9516da0f Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.1 Shape of augmentation charge: PSQ Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients Mode symmetry, C_1 (1) point group: Atomic displacements: There are 6 irreducible representations Representation 1 1 modes - To be done Representation 2 1 modes - To be done Representation 3 1 modes - To be done Representation 4 1 modes - To be done Representation 5 1 modes - To be done Representation 6 1 modes - To be done Alpha used in Ewald sum = 2.8000 negative rho (up, down): 6.721E-02 0.000E+00 PHONON : 11h 0m CPU 11h43m WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 42241.6 secs av.it.: 9.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.077E-04 iter # 2 total cpu time : 42303.3 secs av.it.: 14.1 thresh= 1.441E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.305E-03 iter # 3 total cpu time : 42351.7 secs av.it.: 11.6 thresh= 5.749E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.531E-05 iter # 4 total cpu time : 42402.8 secs av.it.: 13.2 thresh= 3.913E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.638E-06 iter # 5 total cpu time : 42454.1 secs av.it.: 13.2 thresh= 1.280E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.313E-08 iter # 6 total cpu time : 42507.0 secs av.it.: 13.5 thresh= 1.521E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.419E-10 iter # 7 total cpu time : 42562.4 secs av.it.: 14.4 thresh= 2.102E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.672E-11 iter # 8 total cpu time : 42616.8 secs av.it.: 14.1 thresh= 9.835E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.131E-10 iter # 9 total cpu time : 42663.8 secs av.it.: 12.1 thresh= 2.032E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.831E-11 iter # 10 total cpu time : 42715.9 secs av.it.: 13.2 thresh= 5.321E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.197E-11 iter # 11 total cpu time : 42763.8 secs av.it.: 12.1 thresh= 6.478E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.246E-13 iter # 12 total cpu time : 42815.3 secs av.it.: 13.4 thresh= 7.903E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.167E-13 iter # 13 total cpu time : 42868.4 secs av.it.: 13.5 thresh= 3.416E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.342E-14 iter # 14 total cpu time : 42921.0 secs av.it.: 13.4 thresh= 1.158E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.280E-16 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 42963.6 secs av.it.: 6.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.593E-06 iter # 2 total cpu time : 43018.1 secs av.it.: 14.2 thresh= 2.365E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.710E-06 iter # 3 total cpu time : 43069.2 secs av.it.: 13.2 thresh= 2.777E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.316E-06 iter # 4 total cpu time : 43117.6 secs av.it.: 12.3 thresh= 2.078E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.955E-07 iter # 5 total cpu time : 43167.9 secs av.it.: 12.5 thresh= 8.919E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.228E-08 iter # 6 total cpu time : 43220.2 secs av.it.: 13.7 thresh= 1.108E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.235E-10 iter # 7 total cpu time : 43273.0 secs av.it.: 13.6 thresh= 2.690E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.321E-11 iter # 8 total cpu time : 43326.9 secs av.it.: 13.8 thresh= 7.950E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.978E-11 iter # 9 total cpu time : 43376.9 secs av.it.: 12.4 thresh= 9.475E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.000E-11 iter # 10 total cpu time : 43424.9 secs av.it.: 12.5 thresh= 7.071E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.941E-11 iter # 11 total cpu time : 43474.5 secs av.it.: 12.3 thresh= 5.423E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.129E-12 iter # 12 total cpu time : 43526.8 secs av.it.: 13.3 thresh= 1.769E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.395E-13 iter # 13 total cpu time : 43578.3 secs av.it.: 13.5 thresh= 4.894E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.114E-14 iter # 14 total cpu time : 43631.7 secs av.it.: 13.6 thresh= 1.055E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.619E-15 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 43670.6 secs av.it.: 7.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.515E-05 iter # 2 total cpu time : 43725.4 secs av.it.: 14.0 thresh= 7.426E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.070E-03 iter # 3 total cpu time : 43772.7 secs av.it.: 11.5 thresh= 3.271E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.366E-07 iter # 4 total cpu time : 43827.0 secs av.it.: 14.0 thresh= 5.802E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.453E-07 iter # 5 total cpu time : 43878.1 secs av.it.: 13.2 thresh= 4.953E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.854E-09 iter # 6 total cpu time : 43931.2 secs av.it.: 13.6 thresh= 8.279E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.631E-09 iter # 7 total cpu time : 43983.5 secs av.it.: 13.3 thresh= 4.039E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.910E-10 iter # 8 total cpu time : 44038.4 secs av.it.: 13.5 thresh= 1.382E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.170E-10 iter # 9 total cpu time : 44085.2 secs av.it.: 12.0 thresh= 1.781E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.262E-11 iter # 10 total cpu time : 44139.0 secs av.it.: 13.7 thresh= 3.552E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.187E-12 iter # 11 total cpu time : 44190.8 secs av.it.: 13.2 thresh= 2.487E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.630E-13 iter # 12 total cpu time : 44242.5 secs av.it.: 13.6 thresh= 6.025E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.447E-14 iter # 13 total cpu time : 44295.1 secs av.it.: 13.4 thresh= 2.539E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.830E-14 iter # 14 total cpu time : 44344.3 secs av.it.: 12.1 thresh= 1.957E-08 alpha_mix = 0.700 |ddv_scf|^2 = 9.143E-15 iter # 15 total cpu time : 44394.0 secs av.it.: 13.0 thresh= 9.562E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.791E-14 iter # 16 total cpu time : 44443.9 secs av.it.: 12.4 thresh= 1.338E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.605E-15 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 44495.5 secs av.it.: 10.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.256E-03 iter # 2 total cpu time : 44550.4 secs av.it.: 14.0 thresh= 4.750E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.641E-02 iter # 3 total cpu time : 44599.9 secs av.it.: 12.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.339E-04 iter # 4 total cpu time : 44651.3 secs av.it.: 12.9 thresh= 1.529E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.800E-06 iter # 5 total cpu time : 44704.7 secs av.it.: 13.6 thresh= 2.408E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.613E-07 iter # 6 total cpu time : 44755.7 secs av.it.: 13.5 thresh= 4.016E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.297E-09 iter # 7 total cpu time : 44810.0 secs av.it.: 14.0 thresh= 4.793E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.768E-10 iter # 8 total cpu time : 44864.7 secs av.it.: 14.0 thresh= 1.664E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.607E-10 iter # 9 total cpu time : 44915.0 secs av.it.: 12.6 thresh= 1.899E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.877E-10 iter # 10 total cpu time : 44961.9 secs av.it.: 12.0 thresh= 1.370E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.750E-12 iter # 11 total cpu time : 45015.0 secs av.it.: 13.4 thresh= 2.958E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.271E-12 iter # 12 total cpu time : 45067.4 secs av.it.: 13.5 thresh= 1.128E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.037E-13 iter # 13 total cpu time : 45119.7 secs av.it.: 13.4 thresh= 3.220E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.305E-14 iter # 14 total cpu time : 45173.0 secs av.it.: 13.7 thresh= 1.142E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.221E-15 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 45221.7 secs av.it.: 10.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.898E-04 iter # 2 total cpu time : 45277.7 secs av.it.: 14.1 thresh= 2.213E-03 alpha_mix = 0.700 |ddv_scf|^2 = 7.687E-03 iter # 3 total cpu time : 45323.4 secs av.it.: 11.6 thresh= 8.767E-03 alpha_mix = 0.700 |ddv_scf|^2 = 4.811E-05 iter # 4 total cpu time : 45375.6 secs av.it.: 13.2 thresh= 6.936E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.543E-06 iter # 5 total cpu time : 45426.6 secs av.it.: 13.3 thresh= 1.882E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.103E-07 iter # 6 total cpu time : 45477.9 secs av.it.: 13.4 thresh= 3.321E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.085E-09 iter # 7 total cpu time : 45532.8 secs av.it.: 14.2 thresh= 4.566E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.196E-10 iter # 8 total cpu time : 45587.8 secs av.it.: 14.1 thresh= 1.094E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.887E-10 iter # 9 total cpu time : 45636.7 secs av.it.: 12.5 thresh= 1.374E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.204E-11 iter # 10 total cpu time : 45686.9 secs av.it.: 12.7 thresh= 7.877E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.429E-11 iter # 11 total cpu time : 45736.2 secs av.it.: 12.1 thresh= 3.780E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.786E-13 iter # 12 total cpu time : 45788.3 secs av.it.: 13.7 thresh= 7.607E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.129E-13 iter # 13 total cpu time : 45840.9 secs av.it.: 13.6 thresh= 4.614E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.057E-14 iter # 14 total cpu time : 45894.5 secs av.it.: 13.5 thresh= 1.434E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.704E-15 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 45934.9 secs av.it.: 7.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.457E-04 iter # 2 total cpu time : 45990.1 secs av.it.: 14.0 thresh= 1.568E-03 alpha_mix = 0.700 |ddv_scf|^2 = 4.483E-03 iter # 3 total cpu time : 46038.0 secs av.it.: 11.6 thresh= 6.696E-03 alpha_mix = 0.700 |ddv_scf|^2 = 7.239E-06 iter # 4 total cpu time : 46087.6 secs av.it.: 13.0 thresh= 2.691E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.661E-07 iter # 5 total cpu time : 46141.0 secs av.it.: 13.6 thresh= 6.827E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.476E-08 iter # 6 total cpu time : 46193.0 secs av.it.: 13.3 thresh= 2.545E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.029E-10 iter # 7 total cpu time : 46247.0 secs av.it.: 13.9 thresh= 2.242E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.387E-10 iter # 8 total cpu time : 46303.4 secs av.it.: 13.6 thresh= 1.841E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.385E-09 iter # 9 total cpu time : 46351.0 secs av.it.: 11.9 thresh= 3.722E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.176E-11 iter # 10 total cpu time : 46402.7 secs av.it.: 12.9 thresh= 8.471E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.435E-11 iter # 11 total cpu time : 46454.4 secs av.it.: 13.4 thresh= 5.861E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.296E-11 iter # 12 total cpu time : 46505.4 secs av.it.: 13.0 thresh= 3.600E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.124E-12 iter # 13 total cpu time : 46557.6 secs av.it.: 13.2 thresh= 1.060E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.538E-14 iter # 14 total cpu time : 46612.4 secs av.it.: 14.2 thresh= 1.593E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.694E-14 iter # 15 total cpu time : 46660.5 secs av.it.: 12.5 thresh= 2.774E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.087E-14 iter # 16 total cpu time : 46710.7 secs av.it.: 12.5 thresh= 1.757E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.993E-15 End of self-consistent calculation Convergence has been achieved Number of q in the star = 12 List of q in the star: 1 0.142857143 0.412393049 0.128277788 2 0.142857143 0.412393049 -0.128277788 3 -0.142857143 0.412393049 0.128277788 4 -0.142857143 0.412393049 -0.128277788 5 0.285714286 -0.329914439 0.128277788 6 -0.428571429 -0.082478610 0.128277788 7 0.428571429 -0.082478610 0.128277788 8 -0.285714286 -0.329914440 0.128277788 9 0.285714286 -0.329914439 -0.128277788 10 -0.428571429 -0.082478610 -0.128277788 11 -0.285714286 -0.329914440 -0.128277788 12 0.428571429 -0.082478610 -0.128277788 In addition there is the -q list: 1 -0.142857143 -0.412393049 -0.128277788 2 -0.142857143 -0.412393049 0.128277788 3 0.142857143 -0.412393049 -0.128277788 4 0.142857143 -0.412393049 0.128277788 5 -0.285714286 0.329914439 -0.128277788 6 0.428571429 0.082478610 -0.128277788 7 -0.428571429 0.082478610 -0.128277788 8 0.285714286 0.329914440 -0.128277788 9 -0.285714286 0.329914439 0.128277788 10 0.428571429 0.082478610 0.128277788 11 0.285714286 0.329914440 0.128277788 12 -0.428571429 0.082478610 0.128277788 Diagonalizing the dynamical matrix q = ( 0.142857143 0.412393049 0.128277788 ) ************************************************************************** freq ( 1) = 5.338802 [THz] = 178.083266 [cm-1] freq ( 2) = 5.529313 [THz] = 184.438023 [cm-1] freq ( 3) = 7.176950 [THz] = 239.397299 [cm-1] freq ( 4) = 18.002137 [THz] = 600.486652 [cm-1] freq ( 5) = 18.771826 [THz] = 626.160715 [cm-1] freq ( 6) = 19.958874 [THz] = 665.756390 [cm-1] ************************************************************************** Mode symmetry, C_1 (1) point group: freq ( 1- 1) = 178.1 [cm-1] --> A freq ( 2- 2) = 184.4 [cm-1] --> A freq ( 3- 3) = 239.4 [cm-1] --> A freq ( 4- 4) = 600.5 [cm-1] --> A freq ( 5- 5) = 626.2 [cm-1] --> A freq ( 6- 6) = 665.8 [cm-1] --> A Calculation of q = 0.1428571 0.4123930 0.2565556 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 308 153 54 7382 2602 558 Max 309 156 55 7385 2603 561 Sum 925 463 163 22151 7807 1677 Using Slab Decomposition Title: default bravais-lattice index = 0 lattice parameter (alat) = 5.5247 a.u. unit-cell volume = 142.3047 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 13 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 440.0000 Ry Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.524717 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.974448 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 0.000000 1.026222 ) PseudoPot. # 1 for W read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/W_pbe_v1.2.uspp.F.UPF MD5 check sum: 9c083fa34c2a2ea0f02f1f893e16e1c8 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 923 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.350 1.350 1.350 1.350 1.350 1.350 1.350 PseudoPot. # 2 for C read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/C.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 5d2aebdfa2cae82b50a7e79e9516da0f Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.1 Shape of augmentation charge: PSQ Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential W 14.00 183.84000 W ( 1.00) C 4.00 12.01100 C ( 1.00) 12 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 W tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 C tau( 2) = ( 0.5000000 0.2886751 0.4872239 ) number of k points= 16800 Methfessel-Paxton smearing, width (Ry)= 0.0019 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 22151 G-vectors FFT dimensions: ( 40, 40, 36) Smooth grid: 7807 G-vectors FFT dimensions: ( 27, 27, 25) Estimated max dynamical RAM per process > 16.52 MB Estimated total dynamical RAM > 396.58 MB The potential is recalculated from file : ./_ph0/WC.save/charge-density negative rho (up, down): 6.721E-02 0.000E+00 Starting wfcs are 17 atomic wfcs Checking if some PAW data can be deallocated... Band Structure Calculation Davidson diagonalization with overlap ethr = 5.56E-11, avg # of iterations = 12.7 total cpu time spent up to now is 1659.5 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 20.2697 ev Writing output data file ./_ph0/WC.save/ default bravais-lattice index = 0 lattice parameter (alat) = 5.5247 a.u. unit-cell volume = 142.3047 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 55.0000 Ry charge density cut-off = 440.0000 Ry convergence threshold = 5.0E-15 beta = 0.7000 number of iterations used = 4 Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.52472 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.0000 0.0000 0.0000 ) a(2) = ( -0.5000 0.8660 0.0000 ) a(3) = ( 0.0000 0.0000 0.9744 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.0000 0.5774 0.0000 ) b(2) = ( 0.0000 1.1547 0.0000 ) b(3) = ( 0.0000 0.0000 1.0262 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 W 183.8400 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 C 12.0110 tau( 2) = ( 0.50000 0.28868 0.48722 ) Computing dynamical matrix for q = ( 0.1428571 0.4123930 0.2565556 ) No symmetry! G cutoff = 340.1833 ( 7385 G-vectors) FFT grid: ( 40, 40, 36) G cutoff = 170.0917 ( 2602 G-vectors) smooth grid: ( 27, 27, 25) number of k points= 16800 Methfessel-Paxton smearing, width (Ry)= 0.0019 PseudoPot. # 1 for W read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/W_pbe_v1.2.uspp.F.UPF MD5 check sum: 9c083fa34c2a2ea0f02f1f893e16e1c8 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 923 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.350 1.350 1.350 1.350 1.350 1.350 1.350 PseudoPot. # 2 for C read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/C.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 5d2aebdfa2cae82b50a7e79e9516da0f Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.1 Shape of augmentation charge: PSQ Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients Mode symmetry, C_1 (1) point group: Atomic displacements: There are 6 irreducible representations Representation 1 1 modes - To be done Representation 2 1 modes - To be done Representation 3 1 modes - To be done Representation 4 1 modes - To be done Representation 5 1 modes - To be done Representation 6 1 modes - To be done Alpha used in Ewald sum = 2.8000 negative rho (up, down): 6.721E-02 0.000E+00 PHONON : 12h14m CPU 13h 0m WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 46899.3 secs av.it.: 10.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.757E-04 iter # 2 total cpu time : 46957.7 secs av.it.: 14.2 thresh= 1.938E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.957E-03 iter # 3 total cpu time : 47006.8 secs av.it.: 12.1 thresh= 6.290E-03 alpha_mix = 0.700 |ddv_scf|^2 = 4.304E-05 iter # 4 total cpu time : 47058.3 secs av.it.: 13.3 thresh= 6.560E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.226E-06 iter # 5 total cpu time : 47110.6 secs av.it.: 13.4 thresh= 1.796E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.768E-08 iter # 6 total cpu time : 47165.9 secs av.it.: 13.8 thresh= 1.664E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.936E-09 iter # 7 total cpu time : 47220.4 secs av.it.: 14.0 thresh= 4.400E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.652E-11 iter # 8 total cpu time : 47277.6 secs av.it.: 14.5 thresh= 9.301E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.503E-11 iter # 9 total cpu time : 47330.9 secs av.it.: 13.8 thresh= 5.919E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.063E-11 iter # 10 total cpu time : 47381.0 secs av.it.: 12.4 thresh= 9.520E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.294E-12 iter # 11 total cpu time : 47435.1 secs av.it.: 13.8 thresh= 1.815E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.166E-12 iter # 12 total cpu time : 47488.9 secs av.it.: 13.6 thresh= 1.080E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.955E-12 iter # 13 total cpu time : 47537.0 secs av.it.: 12.3 thresh= 1.398E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.078E-14 iter # 14 total cpu time : 47588.6 secs av.it.: 13.2 thresh= 1.442E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.678E-16 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 47622.3 secs av.it.: 6.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.091E-06 iter # 2 total cpu time : 47681.2 secs av.it.: 14.2 thresh= 3.015E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.146E-05 iter # 3 total cpu time : 47730.5 secs av.it.: 12.4 thresh= 7.173E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.696E-06 iter # 4 total cpu time : 47779.9 secs av.it.: 12.9 thresh= 2.167E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.934E-07 iter # 5 total cpu time : 47833.2 secs av.it.: 13.6 thresh= 4.398E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.502E-08 iter # 6 total cpu time : 47886.4 secs av.it.: 13.7 thresh= 1.226E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.852E-10 iter # 7 total cpu time : 47940.1 secs av.it.: 13.8 thresh= 2.203E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.611E-11 iter # 8 total cpu time : 47993.4 secs av.it.: 13.7 thresh= 7.491E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.248E-12 iter # 9 total cpu time : 48050.6 secs av.it.: 14.2 thresh= 1.802E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.817E-12 iter # 10 total cpu time : 48102.0 secs av.it.: 12.9 thresh= 2.796E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.048E-12 iter # 11 total cpu time : 48152.5 secs av.it.: 12.6 thresh= 2.012E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.156E-13 iter # 12 total cpu time : 48203.5 secs av.it.: 13.4 thresh= 4.643E-08 alpha_mix = 0.700 |ddv_scf|^2 = 9.761E-14 iter # 13 total cpu time : 48253.3 secs av.it.: 12.5 thresh= 3.124E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.883E-15 iter # 14 total cpu time : 48305.7 secs av.it.: 13.4 thresh= 9.425E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.603E-15 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 48345.1 secs av.it.: 7.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.542E-05 iter # 2 total cpu time : 48401.3 secs av.it.: 14.1 thresh= 8.088E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.836E-04 iter # 3 total cpu time : 48449.3 secs av.it.: 12.1 thresh= 2.972E-03 alpha_mix = 0.700 |ddv_scf|^2 = 8.014E-07 iter # 4 total cpu time : 48501.3 secs av.it.: 13.4 thresh= 8.952E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.373E-08 iter # 5 total cpu time : 48556.6 secs av.it.: 14.0 thresh= 1.836E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.541E-08 iter # 6 total cpu time : 48610.0 secs av.it.: 13.6 thresh= 1.242E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.886E-10 iter # 7 total cpu time : 48664.2 secs av.it.: 13.7 thresh= 2.624E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.694E-11 iter # 8 total cpu time : 48715.9 secs av.it.: 13.6 thresh= 8.182E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.001E-11 iter # 9 total cpu time : 48770.6 secs av.it.: 13.9 thresh= 3.164E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.795E-11 iter # 10 total cpu time : 48820.5 secs av.it.: 12.2 thresh= 6.925E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.239E-13 iter # 11 total cpu time : 48873.0 secs av.it.: 13.6 thresh= 9.612E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.315E-12 iter # 12 total cpu time : 48923.3 secs av.it.: 12.4 thresh= 1.147E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.059E-14 iter # 13 total cpu time : 48977.4 secs av.it.: 13.7 thresh= 1.435E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.355E-15 iter # 14 total cpu time : 49032.8 secs av.it.: 13.8 thresh= 7.318E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.249E-15 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 49081.3 secs av.it.: 10.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.750E-04 iter # 2 total cpu time : 49136.4 secs av.it.: 14.2 thresh= 3.123E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.035E-02 iter # 3 total cpu time : 49187.0 secs av.it.: 12.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.223E-04 iter # 4 total cpu time : 49240.5 secs av.it.: 13.2 thresh= 1.106E-03 alpha_mix = 0.700 |ddv_scf|^2 = 4.404E-06 iter # 5 total cpu time : 49292.9 secs av.it.: 13.6 thresh= 2.099E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.234E-08 iter # 6 total cpu time : 49347.5 secs av.it.: 13.9 thresh= 2.058E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.011E-09 iter # 7 total cpu time : 49401.3 secs av.it.: 13.8 thresh= 4.484E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.883E-11 iter # 8 total cpu time : 49457.3 secs av.it.: 14.4 thresh= 9.425E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.231E-11 iter # 9 total cpu time : 49510.6 secs av.it.: 13.5 thresh= 8.503E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.608E-11 iter # 10 total cpu time : 49559.4 secs av.it.: 12.6 thresh= 9.278E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.019E-12 iter # 11 total cpu time : 49613.9 secs av.it.: 13.8 thresh= 2.005E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.985E-12 iter # 12 total cpu time : 49666.8 secs av.it.: 12.8 thresh= 1.728E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.097E-13 iter # 13 total cpu time : 49715.8 secs av.it.: 12.5 thresh= 9.538E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.632E-14 iter # 14 total cpu time : 49770.0 secs av.it.: 13.5 thresh= 1.622E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.742E-15 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 49820.2 secs av.it.: 9.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.775E-04 iter # 2 total cpu time : 49878.5 secs av.it.: 14.3 thresh= 1.666E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.836E-03 iter # 3 total cpu time : 49927.9 secs av.it.: 12.2 thresh= 5.326E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.508E-05 iter # 4 total cpu time : 49981.9 secs av.it.: 13.3 thresh= 5.923E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.453E-06 iter # 5 total cpu time : 50037.0 secs av.it.: 13.5 thresh= 1.566E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.612E-08 iter # 6 total cpu time : 50092.4 secs av.it.: 13.6 thresh= 2.571E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.301E-09 iter # 7 total cpu time : 50148.3 secs av.it.: 14.2 thresh= 3.608E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.953E-11 iter # 8 total cpu time : 50206.8 secs av.it.: 14.2 thresh= 9.462E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.494E-12 iter # 9 total cpu time : 50263.4 secs av.it.: 14.4 thresh= 2.344E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.017E-12 iter # 10 total cpu time : 50318.1 secs av.it.: 13.7 thresh= 2.240E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.680E-11 iter # 11 total cpu time : 50373.2 secs av.it.: 12.4 thresh= 4.098E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.626E-13 iter # 12 total cpu time : 50428.5 secs av.it.: 13.7 thresh= 5.125E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.013E-13 iter # 13 total cpu time : 50482.8 secs av.it.: 13.0 thresh= 3.183E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.749E-14 iter # 14 total cpu time : 50534.4 secs av.it.: 12.7 thresh= 1.658E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.835E-15 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 50576.5 secs av.it.: 7.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.674E-05 iter # 2 total cpu time : 50633.7 secs av.it.: 14.1 thresh= 9.836E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.150E-03 iter # 3 total cpu time : 50683.4 secs av.it.: 12.1 thresh= 3.391E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.001E-06 iter # 4 total cpu time : 50737.3 secs av.it.: 13.2 thresh= 2.450E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.072E-07 iter # 5 total cpu time : 50793.5 secs av.it.: 13.8 thresh= 3.275E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.407E-08 iter # 6 total cpu time : 50848.4 secs av.it.: 13.4 thresh= 1.551E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.325E-10 iter # 7 total cpu time : 50905.9 secs av.it.: 13.9 thresh= 2.308E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.973E-11 iter # 8 total cpu time : 50962.2 secs av.it.: 13.8 thresh= 8.929E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.861E-11 iter # 9 total cpu time : 51017.6 secs av.it.: 14.0 thresh= 4.314E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.223E-10 iter # 10 total cpu time : 51067.9 secs av.it.: 12.2 thresh= 1.106E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.248E-12 iter # 11 total cpu time : 51121.3 secs av.it.: 12.9 thresh= 1.802E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.956E-13 iter # 12 total cpu time : 51175.9 secs av.it.: 13.0 thresh= 7.717E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.389E-14 iter # 13 total cpu time : 51230.7 secs av.it.: 13.8 thresh= 1.179E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.888E-15 End of self-consistent calculation Convergence has been achieved Number of q in the star = 12 List of q in the star: 1 0.142857143 0.412393049 0.256555576 2 0.142857143 0.412393049 -0.256555576 3 -0.142857143 0.412393049 0.256555576 4 -0.142857143 0.412393049 -0.256555576 5 0.285714286 -0.329914439 0.256555576 6 -0.428571429 -0.082478610 0.256555576 7 0.428571429 -0.082478610 0.256555576 8 -0.285714286 -0.329914440 0.256555576 9 0.285714286 -0.329914439 -0.256555576 10 -0.428571429 -0.082478610 -0.256555576 11 -0.285714286 -0.329914440 -0.256555576 12 0.428571429 -0.082478610 -0.256555576 In addition there is the -q list: 1 -0.142857143 -0.412393049 -0.256555576 2 -0.142857143 -0.412393049 0.256555576 3 0.142857143 -0.412393049 -0.256555576 4 0.142857143 -0.412393049 0.256555576 5 -0.285714286 0.329914439 -0.256555576 6 0.428571429 0.082478610 -0.256555576 7 -0.428571429 0.082478610 -0.256555576 8 0.285714286 0.329914440 -0.256555576 9 -0.285714286 0.329914439 0.256555576 10 0.428571429 0.082478610 0.256555576 11 0.285714286 0.329914440 0.256555576 12 -0.428571429 0.082478610 0.256555576 Diagonalizing the dynamical matrix q = ( 0.142857143 0.412393049 0.256555576 ) ************************************************************************** freq ( 1) = 5.706608 [THz] = 190.351957 [cm-1] freq ( 2) = 6.208797 [THz] = 207.103182 [cm-1] freq ( 3) = 7.154747 [THz] = 238.656677 [cm-1] freq ( 4) = 18.176225 [THz] = 606.293596 [cm-1] freq ( 5) = 18.812542 [THz] = 627.518851 [cm-1] freq ( 6) = 20.111482 [THz] = 670.846845 [cm-1] ************************************************************************** Mode symmetry, C_1 (1) point group: freq ( 1- 1) = 190.4 [cm-1] --> A freq ( 2- 2) = 207.1 [cm-1] --> A freq ( 3- 3) = 238.7 [cm-1] --> A freq ( 4- 4) = 606.3 [cm-1] --> A freq ( 5- 5) = 627.5 [cm-1] --> A freq ( 6- 6) = 670.8 [cm-1] --> A Calculation of q = 0.1428571 0.4123930 0.3848334 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 308 153 54 7382 2602 578 Max 309 156 55 7385 2603 581 Sum 925 463 163 22151 7807 1737 Using Slab Decomposition Title: default bravais-lattice index = 0 lattice parameter (alat) = 5.5247 a.u. unit-cell volume = 142.3047 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 13 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 440.0000 Ry Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.524717 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.974448 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 0.000000 1.026222 ) PseudoPot. # 1 for W read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/W_pbe_v1.2.uspp.F.UPF MD5 check sum: 9c083fa34c2a2ea0f02f1f893e16e1c8 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 923 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.350 1.350 1.350 1.350 1.350 1.350 1.350 PseudoPot. # 2 for C read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/C.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 5d2aebdfa2cae82b50a7e79e9516da0f Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.1 Shape of augmentation charge: PSQ Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential W 14.00 183.84000 W ( 1.00) C 4.00 12.01100 C ( 1.00) 12 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 W tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 C tau( 2) = ( 0.5000000 0.2886751 0.4872239 ) number of k points= 16800 Methfessel-Paxton smearing, width (Ry)= 0.0019 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 22151 G-vectors FFT dimensions: ( 40, 40, 36) Smooth grid: 7807 G-vectors FFT dimensions: ( 27, 27, 25) Estimated max dynamical RAM per process > 16.55 MB Estimated total dynamical RAM > 397.32 MB The potential is recalculated from file : ./_ph0/WC.save/charge-density negative rho (up, down): 6.721E-02 0.000E+00 Starting wfcs are 17 atomic wfcs Checking if some PAW data can be deallocated... Band Structure Calculation Davidson diagonalization with overlap ethr = 5.56E-11, avg # of iterations = 12.7 total cpu time spent up to now is 1780.0 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 20.2697 ev Writing output data file ./_ph0/WC.save/ default bravais-lattice index = 0 lattice parameter (alat) = 5.5247 a.u. unit-cell volume = 142.3047 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 55.0000 Ry charge density cut-off = 440.0000 Ry convergence threshold = 5.0E-15 beta = 0.7000 number of iterations used = 4 Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.52472 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.0000 0.0000 0.0000 ) a(2) = ( -0.5000 0.8660 0.0000 ) a(3) = ( 0.0000 0.0000 0.9744 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.0000 0.5774 0.0000 ) b(2) = ( 0.0000 1.1547 0.0000 ) b(3) = ( 0.0000 0.0000 1.0262 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 W 183.8400 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 C 12.0110 tau( 2) = ( 0.50000 0.28868 0.48722 ) Computing dynamical matrix for q = ( 0.1428571 0.4123930 0.3848334 ) No symmetry! G cutoff = 340.1833 ( 7385 G-vectors) FFT grid: ( 40, 40, 36) G cutoff = 170.0917 ( 2602 G-vectors) smooth grid: ( 27, 27, 25) number of k points= 16800 Methfessel-Paxton smearing, width (Ry)= 0.0019 PseudoPot. # 1 for W read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/W_pbe_v1.2.uspp.F.UPF MD5 check sum: 9c083fa34c2a2ea0f02f1f893e16e1c8 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 923 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.350 1.350 1.350 1.350 1.350 1.350 1.350 PseudoPot. # 2 for C read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/C.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 5d2aebdfa2cae82b50a7e79e9516da0f Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.1 Shape of augmentation charge: PSQ Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients Mode symmetry, C_1 (1) point group: Atomic displacements: There are 6 irreducible representations Representation 1 1 modes - To be done Representation 2 1 modes - To be done Representation 3 1 modes - To be done Representation 4 1 modes - To be done Representation 5 1 modes - To be done Representation 6 1 modes - To be done Alpha used in Ewald sum = 2.8000 negative rho (up, down): 6.721E-02 0.000E+00 PHONON : 13h26m CPU 14h16m WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 51416.3 secs av.it.: 10.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.011E-04 iter # 2 total cpu time : 51474.2 secs av.it.: 14.3 thresh= 1.735E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.401E-03 iter # 3 total cpu time : 51524.4 secs av.it.: 12.6 thresh= 3.743E-03 alpha_mix = 0.700 |ddv_scf|^2 = 8.417E-05 iter # 4 total cpu time : 51574.5 secs av.it.: 13.0 thresh= 9.174E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.606E-06 iter # 5 total cpu time : 51626.3 secs av.it.: 13.4 thresh= 1.899E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.984E-08 iter # 6 total cpu time : 51682.8 secs av.it.: 14.1 thresh= 1.409E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.741E-09 iter # 7 total cpu time : 51738.1 secs av.it.: 14.0 thresh= 4.172E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.054E-11 iter # 8 total cpu time : 51793.4 secs av.it.: 14.5 thresh= 8.974E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.596E-12 iter # 9 total cpu time : 51849.5 secs av.it.: 14.4 thresh= 2.568E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.823E-12 iter # 10 total cpu time : 51901.9 secs av.it.: 13.5 thresh= 2.413E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.834E-12 iter # 11 total cpu time : 51954.4 secs av.it.: 13.3 thresh= 2.199E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.789E-13 iter # 12 total cpu time : 52007.6 secs av.it.: 13.5 thresh= 8.826E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.614E-14 iter # 13 total cpu time : 52059.8 secs av.it.: 13.8 thresh= 1.901E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.686E-14 iter # 14 total cpu time : 52110.0 secs av.it.: 12.6 thresh= 2.385E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.070E-16 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 52146.8 secs av.it.: 6.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.026E-05 iter # 2 total cpu time : 52202.4 secs av.it.: 14.2 thresh= 3.203E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.255E-05 iter # 3 total cpu time : 52253.5 secs av.it.: 12.6 thresh= 7.249E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.701E-06 iter # 4 total cpu time : 52305.4 secs av.it.: 13.2 thresh= 1.643E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.862E-08 iter # 5 total cpu time : 52357.6 secs av.it.: 13.8 thresh= 1.364E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.394E-09 iter # 6 total cpu time : 52412.3 secs av.it.: 14.1 thresh= 4.893E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.726E-09 iter # 7 total cpu time : 52464.6 secs av.it.: 13.4 thresh= 4.154E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.412E-11 iter # 8 total cpu time : 52519.7 secs av.it.: 13.8 thresh= 7.356E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.345E-12 iter # 9 total cpu time : 52573.2 secs av.it.: 14.3 thresh= 1.531E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.364E-12 iter # 10 total cpu time : 52625.7 secs av.it.: 13.6 thresh= 1.537E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.422E-12 iter # 11 total cpu time : 52677.1 secs av.it.: 12.6 thresh= 1.556E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.443E-14 iter # 12 total cpu time : 52731.9 secs av.it.: 14.0 thresh= 1.563E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.220E-14 iter # 13 total cpu time : 52783.9 secs av.it.: 13.1 thresh= 1.794E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.256E-15 iter # 14 total cpu time : 52834.5 secs av.it.: 13.1 thresh= 7.910E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.686E-16 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 52874.5 secs av.it.: 7.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.753E-05 iter # 2 total cpu time : 52929.0 secs av.it.: 14.2 thresh= 6.894E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.017E-04 iter # 3 total cpu time : 52978.7 secs av.it.: 12.4 thresh= 2.004E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.851E-06 iter # 4 total cpu time : 53031.0 secs av.it.: 13.4 thresh= 1.361E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.535E-08 iter # 5 total cpu time : 53085.2 secs av.it.: 14.0 thresh= 1.239E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.186E-09 iter # 6 total cpu time : 53141.5 secs av.it.: 13.8 thresh= 7.201E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.543E-09 iter # 7 total cpu time : 53194.7 secs av.it.: 13.6 thresh= 3.929E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.956E-11 iter # 8 total cpu time : 53248.3 secs av.it.: 13.7 thresh= 8.340E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.821E-12 iter # 9 total cpu time : 53304.2 secs av.it.: 14.5 thresh= 1.680E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.074E-11 iter # 10 total cpu time : 53353.4 secs av.it.: 12.8 thresh= 3.277E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.751E-12 iter # 11 total cpu time : 53406.2 secs av.it.: 13.2 thresh= 1.323E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.478E-14 iter # 12 total cpu time : 53460.4 secs av.it.: 13.8 thresh= 2.545E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.543E-14 iter # 13 total cpu time : 53510.0 secs av.it.: 12.6 thresh= 2.923E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.484E-15 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 53560.5 secs av.it.: 10.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.654E-04 iter # 2 total cpu time : 53617.0 secs av.it.: 14.3 thresh= 1.912E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.203E-03 iter # 3 total cpu time : 53668.2 secs av.it.: 12.5 thresh= 4.694E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.538E-05 iter # 4 total cpu time : 53718.7 secs av.it.: 13.3 thresh= 8.085E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.955E-06 iter # 5 total cpu time : 53771.5 secs av.it.: 13.4 thresh= 1.398E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.919E-08 iter # 6 total cpu time : 53824.9 secs av.it.: 13.7 thresh= 1.709E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.441E-09 iter # 7 total cpu time : 53879.6 secs av.it.: 14.1 thresh= 3.796E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.053E-11 iter # 8 total cpu time : 53934.2 secs av.it.: 14.4 thresh= 8.974E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.134E-12 iter # 9 total cpu time : 53988.3 secs av.it.: 14.2 thresh= 1.770E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.868E-13 iter # 10 total cpu time : 54043.4 secs av.it.: 14.2 thresh= 7.660E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.493E-12 iter # 11 total cpu time : 54094.3 secs av.it.: 12.7 thresh= 1.579E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.023E-14 iter # 12 total cpu time : 54146.8 secs av.it.: 13.7 thresh= 2.006E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.494E-15 iter # 13 total cpu time : 54198.7 secs av.it.: 13.4 thresh= 8.657E-09 alpha_mix = 0.700 |ddv_scf|^2 = 6.020E-16 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 54247.0 secs av.it.: 9.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.240E-04 iter # 2 total cpu time : 54304.1 secs av.it.: 14.5 thresh= 1.113E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.715E-04 iter # 3 total cpu time : 54352.6 secs av.it.: 12.5 thresh= 2.591E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.571E-05 iter # 4 total cpu time : 54405.5 secs av.it.: 13.3 thresh= 5.070E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.889E-06 iter # 5 total cpu time : 54460.8 secs av.it.: 13.4 thresh= 1.374E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.397E-08 iter # 6 total cpu time : 54515.5 secs av.it.: 13.8 thresh= 2.097E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.207E-09 iter # 7 total cpu time : 54569.4 secs av.it.: 14.3 thresh= 3.475E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.929E-11 iter # 8 total cpu time : 54624.2 secs av.it.: 14.2 thresh= 8.904E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.331E-12 iter # 9 total cpu time : 54680.0 secs av.it.: 14.4 thresh= 2.516E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.921E-12 iter # 10 total cpu time : 54733.6 secs av.it.: 13.7 thresh= 2.631E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.129E-12 iter # 11 total cpu time : 54785.5 secs av.it.: 13.1 thresh= 2.851E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.847E-13 iter # 12 total cpu time : 54836.4 secs av.it.: 13.2 thresh= 7.646E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.474E-14 iter # 13 total cpu time : 54891.6 secs av.it.: 14.3 thresh= 1.214E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.647E-14 iter # 14 total cpu time : 54942.3 secs av.it.: 12.7 thresh= 1.910E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.127E-16 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 54977.7 secs av.it.: 7.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.883E-05 iter # 2 total cpu time : 55036.5 secs av.it.: 14.2 thresh= 5.369E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.510E-04 iter # 3 total cpu time : 55087.1 secs av.it.: 12.6 thresh= 1.229E-03 alpha_mix = 0.700 |ddv_scf|^2 = 7.188E-06 iter # 4 total cpu time : 55137.1 secs av.it.: 13.1 thresh= 2.681E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.161E-07 iter # 5 total cpu time : 55190.6 secs av.it.: 13.5 thresh= 4.649E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.153E-08 iter # 6 total cpu time : 55244.7 secs av.it.: 13.6 thresh= 1.074E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.537E-10 iter # 7 total cpu time : 55299.7 secs av.it.: 14.0 thresh= 1.881E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.553E-11 iter # 8 total cpu time : 55354.4 secs av.it.: 13.7 thresh= 8.691E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.124E-12 iter # 9 total cpu time : 55409.2 secs av.it.: 14.2 thresh= 1.060E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.000E-13 iter # 10 total cpu time : 55462.3 secs av.it.: 13.6 thresh= 9.487E-08 alpha_mix = 0.700 |ddv_scf|^2 = 9.325E-13 iter # 11 total cpu time : 55513.8 secs av.it.: 12.8 thresh= 9.657E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.408E-14 iter # 12 total cpu time : 55566.0 secs av.it.: 13.7 thresh= 2.325E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.294E-14 iter # 13 total cpu time : 55618.4 secs av.it.: 13.6 thresh= 1.138E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.549E-16 End of self-consistent calculation Convergence has been achieved Number of q in the star = 12 List of q in the star: 1 0.142857143 0.412393049 0.384833363 2 0.142857143 0.412393049 -0.384833363 3 -0.142857143 0.412393049 0.384833363 4 -0.142857143 0.412393049 -0.384833363 5 0.285714286 -0.329914439 0.384833363 6 -0.428571429 -0.082478610 0.384833363 7 0.428571429 -0.082478610 0.384833363 8 -0.285714286 -0.329914440 0.384833363 9 0.285714286 -0.329914439 -0.384833363 10 -0.428571429 -0.082478610 -0.384833363 11 -0.285714286 -0.329914440 -0.384833363 12 0.428571429 -0.082478610 -0.384833363 In addition there is the -q list: 1 -0.142857143 -0.412393049 -0.384833363 2 -0.142857143 -0.412393049 0.384833363 3 0.142857143 -0.412393049 -0.384833363 4 0.142857143 -0.412393049 0.384833363 5 -0.285714286 0.329914439 -0.384833363 6 0.428571429 0.082478610 -0.384833363 7 -0.428571429 0.082478610 -0.384833363 8 0.285714286 0.329914440 -0.384833363 9 -0.285714286 0.329914439 0.384833363 10 0.428571429 0.082478610 0.384833363 11 0.285714286 0.329914440 0.384833363 12 -0.428571429 0.082478610 0.384833363 Diagonalizing the dynamical matrix q = ( 0.142857143 0.412393049 0.384833363 ) ************************************************************************** freq ( 1) = 6.089649 [THz] = 203.128814 [cm-1] freq ( 2) = 6.584278 [THz] = 219.627880 [cm-1] freq ( 3) = 7.296111 [THz] = 243.372082 [cm-1] freq ( 4) = 18.379847 [THz] = 613.085692 [cm-1] freq ( 5) = 18.982194 [THz] = 633.177848 [cm-1] freq ( 6) = 20.327426 [THz] = 678.049942 [cm-1] ************************************************************************** Mode symmetry, C_1 (1) point group: freq ( 1- 1) = 203.1 [cm-1] --> A freq ( 2- 2) = 219.6 [cm-1] --> A freq ( 3- 3) = 243.4 [cm-1] --> A freq ( 4- 4) = 613.1 [cm-1] --> A freq ( 5- 5) = 633.2 [cm-1] --> A freq ( 6- 6) = 678.0 [cm-1] --> A Calculation of q = 0.1428571 0.4123930 -0.5131112 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 308 153 54 7382 2602 546 Max 309 156 55 7385 2603 549 Sum 925 463 163 22151 7807 1641 Using Slab Decomposition Title: default bravais-lattice index = 0 lattice parameter (alat) = 5.5247 a.u. unit-cell volume = 142.3047 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 13 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 440.0000 Ry Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.524717 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.974448 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 0.000000 1.026222 ) PseudoPot. # 1 for W read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/W_pbe_v1.2.uspp.F.UPF MD5 check sum: 9c083fa34c2a2ea0f02f1f893e16e1c8 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 923 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.350 1.350 1.350 1.350 1.350 1.350 1.350 PseudoPot. # 2 for C read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/C.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 5d2aebdfa2cae82b50a7e79e9516da0f Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.1 Shape of augmentation charge: PSQ Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential W 14.00 183.84000 W ( 1.00) C 4.00 12.01100 C ( 1.00) 12 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 W tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 C tau( 2) = ( 0.5000000 0.2886751 0.4872239 ) number of k points= 8800 Methfessel-Paxton smearing, width (Ry)= 0.0019 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 22151 G-vectors FFT dimensions: ( 40, 40, 36) Smooth grid: 7807 G-vectors FFT dimensions: ( 27, 27, 25) Estimated max dynamical RAM per process > 16.60 MB Estimated total dynamical RAM > 398.33 MB The potential is recalculated from file : ./_ph0/WC.save/charge-density negative rho (up, down): 6.721E-02 0.000E+00 Starting wfcs are 17 atomic wfcs Checking if some PAW data can be deallocated... Band Structure Calculation Davidson diagonalization with overlap ethr = 5.56E-11, avg # of iterations = 12.6 total cpu time spent up to now is 1848.0 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 20.2697 ev Writing output data file ./_ph0/WC.save/ default bravais-lattice index = 0 lattice parameter (alat) = 5.5247 a.u. unit-cell volume = 142.3047 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 55.0000 Ry charge density cut-off = 440.0000 Ry convergence threshold = 5.0E-15 beta = 0.7000 number of iterations used = 4 Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.52472 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.0000 0.0000 0.0000 ) a(2) = ( -0.5000 0.8660 0.0000 ) a(3) = ( 0.0000 0.0000 0.9744 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.0000 0.5774 0.0000 ) b(2) = ( 0.0000 1.1547 0.0000 ) b(3) = ( 0.0000 0.0000 1.0262 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 W 183.8400 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 C 12.0110 tau( 2) = ( 0.50000 0.28868 0.48722 ) Computing dynamical matrix for q = ( 0.1428571 0.4123930 -0.5131112 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 340.1833 ( 7385 G-vectors) FFT grid: ( 40, 40, 36) G cutoff = 170.0917 ( 2602 G-vectors) smooth grid: ( 27, 27, 25) number of k points= 8800 Methfessel-Paxton smearing, width (Ry)= 0.0019 PseudoPot. # 1 for W read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/W_pbe_v1.2.uspp.F.UPF MD5 check sum: 9c083fa34c2a2ea0f02f1f893e16e1c8 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 923 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.350 1.350 1.350 1.350 1.350 1.350 1.350 PseudoPot. # 2 for C read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/C.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 5d2aebdfa2cae82b50a7e79e9516da0f Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.1 Shape of augmentation charge: PSQ Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients Mode symmetry, C_s (m) point group: Atomic displacements: There are 6 irreducible representations Representation 1 1 modes - To be done Representation 2 1 modes - To be done Representation 3 1 modes - To be done Representation 4 1 modes - To be done Representation 5 1 modes - To be done Representation 6 1 modes - To be done Alpha used in Ewald sum = 2.8000 negative rho (up, down): 6.721E-02 0.000E+00 PHONON : 14h34m CPU 15h28m WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 55720.2 secs av.it.: 7.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.265E-05 iter # 2 total cpu time : 55752.5 secs av.it.: 14.0 thresh= 6.531E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.620E-04 iter # 3 total cpu time : 55778.8 secs av.it.: 12.3 thresh= 1.619E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.364E-06 iter # 4 total cpu time : 55806.1 secs av.it.: 13.1 thresh= 1.834E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.664E-09 iter # 5 total cpu time : 55833.9 secs av.it.: 13.6 thresh= 8.163E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.751E-10 iter # 6 total cpu time : 55860.6 secs av.it.: 13.3 thresh= 2.180E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.098E-11 iter # 7 total cpu time : 55887.6 secs av.it.: 13.4 thresh= 4.581E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.596E-12 iter # 8 total cpu time : 55915.5 secs av.it.: 13.8 thresh= 1.611E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.110E-11 iter # 9 total cpu time : 55941.0 secs av.it.: 12.4 thresh= 3.331E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.144E-13 iter # 10 total cpu time : 55967.3 secs av.it.: 13.2 thresh= 5.607E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.028E-13 iter # 11 total cpu time : 55993.3 secs av.it.: 12.7 thresh= 3.207E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.769E-16 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 56015.9 secs av.it.: 9.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.212E-04 iter # 2 total cpu time : 56046.0 secs av.it.: 14.1 thresh= 1.487E-03 alpha_mix = 0.700 |ddv_scf|^2 = 8.793E-04 iter # 3 total cpu time : 56071.6 secs av.it.: 12.5 thresh= 2.965E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.728E-05 iter # 4 total cpu time : 56098.1 secs av.it.: 12.8 thresh= 7.569E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.025E-08 iter # 5 total cpu time : 56125.2 secs av.it.: 13.6 thresh= 2.455E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.010E-09 iter # 6 total cpu time : 56153.4 secs av.it.: 14.0 thresh= 3.178E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.017E-11 iter # 7 total cpu time : 56181.0 secs av.it.: 13.9 thresh= 5.492E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.514E-12 iter # 8 total cpu time : 56209.6 secs av.it.: 14.2 thresh= 1.230E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.418E-12 iter # 9 total cpu time : 56235.2 secs av.it.: 12.3 thresh= 2.901E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.026E-14 iter # 10 total cpu time : 56262.7 secs av.it.: 13.7 thresh= 2.455E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.283E-14 iter # 11 total cpu time : 56289.1 secs av.it.: 12.8 thresh= 2.699E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.942E-15 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 56311.2 secs av.it.: 9.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.499E-05 iter # 2 total cpu time : 56341.2 secs av.it.: 14.1 thresh= 7.416E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.476E-04 iter # 3 total cpu time : 56367.0 secs av.it.: 12.8 thresh= 1.215E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.320E-05 iter # 4 total cpu time : 56392.9 secs av.it.: 12.8 thresh= 4.816E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.495E-07 iter # 5 total cpu time : 56420.1 secs av.it.: 13.4 thresh= 3.867E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.510E-09 iter # 6 total cpu time : 56447.9 secs av.it.: 13.9 thresh= 5.010E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.577E-11 iter # 7 total cpu time : 56478.1 secs av.it.: 13.9 thresh= 5.980E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.475E-13 iter # 8 total cpu time : 56507.7 secs av.it.: 13.8 thresh= 9.734E-08 alpha_mix = 0.700 |ddv_scf|^2 = 9.994E-13 iter # 9 total cpu time : 56534.6 secs av.it.: 13.2 thresh= 9.997E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.605E-13 iter # 10 total cpu time : 56561.0 secs av.it.: 12.6 thresh= 6.786E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.077E-15 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 56584.0 secs av.it.: 9.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.593E-04 iter # 2 total cpu time : 56614.9 secs av.it.: 13.5 thresh= 1.610E-03 alpha_mix = 0.700 |ddv_scf|^2 = 4.763E-04 iter # 3 total cpu time : 56639.8 secs av.it.: 12.2 thresh= 2.182E-03 alpha_mix = 0.700 |ddv_scf|^2 = 9.093E-06 iter # 4 total cpu time : 56665.7 secs av.it.: 12.7 thresh= 3.016E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.176E-08 iter # 5 total cpu time : 56693.4 secs av.it.: 13.7 thresh= 1.084E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.197E-10 iter # 6 total cpu time : 56720.7 secs av.it.: 13.6 thresh= 2.280E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.196E-11 iter # 7 total cpu time : 56746.8 secs av.it.: 12.6 thresh= 6.477E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.236E-13 iter # 8 total cpu time : 56773.9 secs av.it.: 13.3 thresh= 7.897E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.329E-13 iter # 9 total cpu time : 56799.6 secs av.it.: 12.2 thresh= 7.300E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.236E-14 iter # 10 total cpu time : 56825.5 secs av.it.: 12.6 thresh= 1.799E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.708E-16 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 56843.2 secs av.it.: 6.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.710E-06 iter # 2 total cpu time : 56873.2 secs av.it.: 13.1 thresh= 1.646E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.846E-07 iter # 3 total cpu time : 56905.6 secs av.it.: 13.2 thresh= 7.646E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.640E-07 iter # 4 total cpu time : 56931.7 secs av.it.: 12.1 thresh= 5.138E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.302E-09 iter # 5 total cpu time : 56958.4 secs av.it.: 13.2 thresh= 9.112E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.175E-10 iter # 6 total cpu time : 56985.7 secs av.it.: 12.9 thresh= 3.029E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.621E-12 iter # 7 total cpu time : 57012.3 secs av.it.: 12.8 thresh= 2.936E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.946E-13 iter # 8 total cpu time : 57036.2 secs av.it.: 11.5 thresh= 5.428E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.015E-14 iter # 9 total cpu time : 57062.9 secs av.it.: 13.1 thresh= 1.007E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.974E-15 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 57081.0 secs av.it.: 6.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.571E-05 iter # 2 total cpu time : 57110.1 secs av.it.: 13.3 thresh= 3.964E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.008E-05 iter # 3 total cpu time : 57135.3 secs av.it.: 12.4 thresh= 4.481E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.878E-07 iter # 4 total cpu time : 57160.8 secs av.it.: 12.3 thresh= 9.939E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.534E-09 iter # 5 total cpu time : 57187.5 secs av.it.: 13.1 thresh= 9.764E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.785E-10 iter # 6 total cpu time : 57213.9 secs av.it.: 12.9 thresh= 1.669E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.293E-12 iter # 7 total cpu time : 57239.6 secs av.it.: 12.6 thresh= 3.048E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.878E-13 iter # 8 total cpu time : 57264.6 secs av.it.: 12.2 thresh= 5.365E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.232E-14 iter # 9 total cpu time : 57292.5 secs av.it.: 13.4 thresh= 1.494E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.667E-14 iter # 10 total cpu time : 57317.5 secs av.it.: 11.9 thresh= 1.915E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.854E-16 End of self-consistent calculation Convergence has been achieved Number of q in the star = 6 List of q in the star: 1 0.142857143 0.412393049 -0.513111151 2 -0.142857143 0.412393049 -0.513111151 3 0.285714286 -0.329914439 -0.513111151 4 -0.428571429 -0.082478610 -0.513111151 5 0.428571429 -0.082478610 -0.513111151 6 -0.285714286 -0.329914440 -0.513111151 In addition there is the -q list: 1 -0.142857143 -0.412393049 0.513111151 2 0.142857143 -0.412393049 0.513111151 3 -0.285714286 0.329914439 0.513111151 4 0.428571429 0.082478610 0.513111151 5 -0.428571429 0.082478610 0.513111151 6 0.285714286 0.329914440 0.513111151 Diagonalizing the dynamical matrix q = ( 0.142857143 0.412393049 -0.513111151 ) ************************************************************************** freq ( 1) = 6.232099 [THz] = 207.880459 [cm-1] freq ( 2) = 6.632310 [THz] = 221.230048 [cm-1] freq ( 3) = 7.394967 [THz] = 246.669564 [cm-1] freq ( 4) = 18.502723 [THz] = 617.184422 [cm-1] freq ( 5) = 19.175837 [THz] = 639.637084 [cm-1] freq ( 6) = 20.395924 [THz] = 680.334777 [cm-1] ************************************************************************** Mode symmetry, C_s (m) point group: freq ( 1- 1) = 207.9 [cm-1] --> A' freq ( 2- 2) = 221.2 [cm-1] --> A' freq ( 3- 3) = 246.7 [cm-1] --> A'' freq ( 4- 4) = 617.2 [cm-1] --> A'' freq ( 5- 5) = 639.6 [cm-1] --> A'' freq ( 6- 6) = 680.3 [cm-1] --> A' Calculation of q = 0.1428571 0.5773503 0.0000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 308 153 54 7382 2602 574 Max 309 156 55 7385 2603 577 Sum 925 463 163 22151 7807 1725 Using Slab Decomposition Title: default bravais-lattice index = 0 lattice parameter (alat) = 5.5247 a.u. unit-cell volume = 142.3047 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 13 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 440.0000 Ry Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.524717 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.974448 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 0.000000 1.026222 ) PseudoPot. # 1 for W read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/W_pbe_v1.2.uspp.F.UPF MD5 check sum: 9c083fa34c2a2ea0f02f1f893e16e1c8 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 923 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.350 1.350 1.350 1.350 1.350 1.350 1.350 PseudoPot. # 2 for C read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/C.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 5d2aebdfa2cae82b50a7e79e9516da0f Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.1 Shape of augmentation charge: PSQ Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential W 14.00 183.84000 W ( 1.00) C 4.00 12.01100 C ( 1.00) 12 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 W tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 C tau( 2) = ( 0.5000000 0.2886751 0.4872239 ) number of k points= 8800 Methfessel-Paxton smearing, width (Ry)= 0.0019 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 22151 G-vectors FFT dimensions: ( 40, 40, 36) Smooth grid: 7807 G-vectors FFT dimensions: ( 27, 27, 25) Estimated max dynamical RAM per process > 16.56 MB Estimated total dynamical RAM > 397.48 MB The potential is recalculated from file : ./_ph0/WC.save/charge-density negative rho (up, down): 6.721E-02 0.000E+00 Starting wfcs are 17 atomic wfcs Checking if some PAW data can be deallocated... Band Structure Calculation Davidson diagonalization with overlap ethr = 5.56E-11, avg # of iterations = 12.6 total cpu time spent up to now is 1912.2 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 20.2697 ev Writing output data file ./_ph0/WC.save/ default bravais-lattice index = 0 lattice parameter (alat) = 5.5247 a.u. unit-cell volume = 142.3047 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 55.0000 Ry charge density cut-off = 440.0000 Ry convergence threshold = 5.0E-15 beta = 0.7000 number of iterations used = 4 Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.52472 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.0000 0.0000 0.0000 ) a(2) = ( -0.5000 0.8660 0.0000 ) a(3) = ( 0.0000 0.0000 0.9744 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.0000 0.5774 0.0000 ) b(2) = ( 0.0000 1.1547 0.0000 ) b(3) = ( 0.0000 0.0000 1.0262 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 W 183.8400 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 C 12.0110 tau( 2) = ( 0.50000 0.28868 0.48722 ) Computing dynamical matrix for q = ( 0.1428571 0.5773503 0.0000000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 340.1833 ( 7385 G-vectors) FFT grid: ( 40, 40, 36) G cutoff = 170.0917 ( 2602 G-vectors) smooth grid: ( 27, 27, 25) number of k points= 8800 Methfessel-Paxton smearing, width (Ry)= 0.0019 PseudoPot. # 1 for W read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/W_pbe_v1.2.uspp.F.UPF MD5 check sum: 9c083fa34c2a2ea0f02f1f893e16e1c8 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 923 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.350 1.350 1.350 1.350 1.350 1.350 1.350 PseudoPot. # 2 for C read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/C.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 5d2aebdfa2cae82b50a7e79e9516da0f Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.1 Shape of augmentation charge: PSQ Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients Mode symmetry, C_s (m) point group: Atomic displacements: There are 6 irreducible representations Representation 1 1 modes - To be done Representation 2 1 modes - To be done Representation 3 1 modes - To be done Representation 4 1 modes - To be done Representation 5 1 modes - To be done Representation 6 1 modes - To be done Alpha used in Ewald sum = 2.8000 negative rho (up, down): 6.721E-02 0.000E+00 PHONON : 15h 1m CPU 15h56m WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 57412.9 secs av.it.: 6.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.786E-05 iter # 2 total cpu time : 57447.0 secs av.it.: 13.8 thresh= 5.279E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.457E-04 iter # 3 total cpu time : 57472.2 secs av.it.: 11.9 thresh= 1.567E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.621E-06 iter # 4 total cpu time : 57497.4 secs av.it.: 12.6 thresh= 1.903E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.672E-07 iter # 5 total cpu time : 57522.8 secs av.it.: 12.6 thresh= 6.059E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.195E-08 iter # 6 total cpu time : 57549.3 secs av.it.: 13.2 thresh= 1.787E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.382E-09 iter # 7 total cpu time : 57576.3 secs av.it.: 13.4 thresh= 3.717E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.216E-11 iter # 8 total cpu time : 57602.7 secs av.it.: 13.3 thresh= 9.064E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.554E-11 iter # 9 total cpu time : 57630.1 secs av.it.: 13.4 thresh= 3.942E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.364E-11 iter # 10 total cpu time : 57655.5 secs av.it.: 12.5 thresh= 3.693E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.538E-12 iter # 11 total cpu time : 57681.4 secs av.it.: 12.6 thresh= 2.130E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.096E-12 iter # 12 total cpu time : 57707.2 secs av.it.: 12.9 thresh= 1.047E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.404E-14 iter # 13 total cpu time : 57733.8 secs av.it.: 13.2 thresh= 3.067E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.008E-14 iter # 14 total cpu time : 57759.6 secs av.it.: 12.6 thresh= 1.417E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.466E-15 iter # 15 total cpu time : 57785.1 secs av.it.: 12.5 thresh= 7.393E-09 alpha_mix = 0.700 |ddv_scf|^2 = 7.228E-16 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 57809.1 secs av.it.: 10.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.602E-04 iter # 2 total cpu time : 57838.4 secs av.it.: 13.6 thresh= 2.933E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.264E-03 iter # 3 total cpu time : 57862.7 secs av.it.: 11.9 thresh= 5.713E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.395E-05 iter # 4 total cpu time : 57889.0 secs av.it.: 12.4 thresh= 5.826E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.728E-06 iter # 5 total cpu time : 57914.6 secs av.it.: 12.6 thresh= 2.780E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.220E-07 iter # 6 total cpu time : 57941.2 secs av.it.: 12.9 thresh= 5.674E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.350E-09 iter # 7 total cpu time : 57967.6 secs av.it.: 13.0 thresh= 7.315E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.157E-10 iter # 8 total cpu time : 57995.8 secs av.it.: 14.2 thresh= 1.076E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.955E-11 iter # 9 total cpu time : 58021.2 secs av.it.: 12.4 thresh= 9.978E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.962E-11 iter # 10 total cpu time : 58046.3 secs av.it.: 12.4 thresh= 6.294E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.562E-13 iter # 11 total cpu time : 58074.1 secs av.it.: 13.5 thresh= 5.969E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.018E-13 iter # 12 total cpu time : 58101.0 secs av.it.: 13.5 thresh= 3.191E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.153E-13 iter # 13 total cpu time : 58126.2 secs av.it.: 12.4 thresh= 3.395E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.513E-15 iter # 14 total cpu time : 58152.9 secs av.it.: 13.3 thresh= 8.667E-09 alpha_mix = 0.700 |ddv_scf|^2 = 9.896E-15 iter # 15 total cpu time : 58178.2 secs av.it.: 12.4 thresh= 9.948E-09 alpha_mix = 0.700 |ddv_scf|^2 = 4.733E-15 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 58200.0 secs av.it.: 9.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.176E-04 iter # 2 total cpu time : 58230.2 secs av.it.: 14.0 thresh= 1.085E-03 alpha_mix = 0.700 |ddv_scf|^2 = 4.566E-04 iter # 3 total cpu time : 58255.3 secs av.it.: 12.2 thresh= 2.137E-03 alpha_mix = 0.700 |ddv_scf|^2 = 7.197E-05 iter # 4 total cpu time : 58280.9 secs av.it.: 12.4 thresh= 8.483E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.049E-07 iter # 5 total cpu time : 58307.3 secs av.it.: 13.2 thresh= 8.396E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.711E-07 iter # 6 total cpu time : 58333.4 secs av.it.: 12.7 thresh= 5.207E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.427E-09 iter # 7 total cpu time : 58360.8 secs av.it.: 13.6 thresh= 5.854E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.866E-11 iter # 8 total cpu time : 58389.4 secs av.it.: 14.0 thresh= 8.286E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.226E-12 iter # 9 total cpu time : 58416.3 secs av.it.: 13.6 thresh= 2.286E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.969E-12 iter # 10 total cpu time : 58441.8 secs av.it.: 12.7 thresh= 2.995E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.903E-12 iter # 11 total cpu time : 58467.5 secs av.it.: 12.4 thresh= 1.380E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.303E-14 iter # 12 total cpu time : 58494.4 secs av.it.: 13.5 thresh= 2.303E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.386E-14 iter # 13 total cpu time : 58520.0 secs av.it.: 12.5 thresh= 2.896E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.990E-15 iter # 14 total cpu time : 58545.9 secs av.it.: 12.9 thresh= 8.939E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.315E-15 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 58565.0 secs av.it.: 7.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.029E-04 iter # 2 total cpu time : 58595.6 secs av.it.: 13.8 thresh= 1.014E-03 alpha_mix = 0.700 |ddv_scf|^2 = 9.310E-04 iter # 3 total cpu time : 58620.1 secs av.it.: 11.9 thresh= 3.051E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.344E-05 iter # 4 total cpu time : 58644.9 secs av.it.: 12.3 thresh= 3.665E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.096E-07 iter # 5 total cpu time : 58671.2 secs av.it.: 13.0 thresh= 8.998E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.781E-08 iter # 6 total cpu time : 58697.4 secs av.it.: 13.1 thresh= 1.668E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.310E-09 iter # 7 total cpu time : 58723.9 secs av.it.: 13.1 thresh= 3.619E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.520E-10 iter # 8 total cpu time : 58751.0 secs av.it.: 12.9 thresh= 1.233E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.151E-12 iter # 9 total cpu time : 58778.6 secs av.it.: 14.1 thresh= 1.073E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.404E-12 iter # 10 total cpu time : 58803.6 secs av.it.: 12.2 thresh= 2.099E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.614E-13 iter # 11 total cpu time : 58830.2 secs av.it.: 12.6 thresh= 6.793E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.518E-14 iter # 12 total cpu time : 58857.3 secs av.it.: 13.3 thresh= 2.126E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.366E-14 iter # 13 total cpu time : 58882.5 secs av.it.: 12.2 thresh= 1.835E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.690E-15 iter # 14 total cpu time : 58911.4 secs av.it.: 13.0 thresh= 7.544E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.214E-15 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 58932.6 secs av.it.: 8.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.458E-05 iter # 2 total cpu time : 58961.0 secs av.it.: 13.3 thresh= 3.818E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.530E-07 iter # 3 total cpu time : 58988.2 secs av.it.: 13.6 thresh= 6.731E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.582E-09 iter # 4 total cpu time : 59015.2 secs av.it.: 13.6 thresh= 7.471E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.112E-11 iter # 5 total cpu time : 59042.2 secs av.it.: 13.6 thresh= 7.150E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.758E-12 iter # 6 total cpu time : 59069.0 secs av.it.: 13.3 thresh= 1.326E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.716E-14 iter # 7 total cpu time : 59094.3 secs av.it.: 12.5 thresh= 1.648E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.477E-15 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 59111.1 secs av.it.: 6.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.604E-06 iter # 2 total cpu time : 59140.1 secs av.it.: 13.0 thresh= 1.266E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.366E-08 iter # 3 total cpu time : 59167.2 secs av.it.: 13.3 thresh= 2.316E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.472E-09 iter # 4 total cpu time : 59191.8 secs av.it.: 12.1 thresh= 4.972E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.850E-11 iter # 5 total cpu time : 59217.9 secs av.it.: 13.0 thresh= 6.205E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.046E-12 iter # 6 total cpu time : 59242.0 secs av.it.: 11.9 thresh= 1.431E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.202E-14 iter # 7 total cpu time : 59267.5 secs av.it.: 12.6 thresh= 1.096E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.911E-17 End of self-consistent calculation Convergence has been achieved Number of q in the star = 6 List of q in the star: 1 0.142857143 0.577350269 0.000000000 2 -0.142857143 0.577350269 0.000000000 3 0.428571429 -0.412393049 0.000000000 4 -0.571428571 -0.164957220 0.000000000 5 0.571428571 -0.164957220 0.000000000 6 -0.428571429 -0.412393049 0.000000000 Diagonalizing the dynamical matrix q = ( 0.142857143 0.577350269 0.000000000 ) ************************************************************************** freq ( 1) = 5.616502 [THz] = 187.346335 [cm-1] freq ( 2) = 5.650452 [THz] = 188.478774 [cm-1] freq ( 3) = 7.632232 [THz] = 254.583846 [cm-1] freq ( 4) = 17.878652 [THz] = 596.367640 [cm-1] freq ( 5) = 18.797129 [THz] = 627.004716 [cm-1] freq ( 6) = 20.169770 [THz] = 672.791102 [cm-1] ************************************************************************** Mode symmetry, C_s (m) point group: freq ( 1- 1) = 187.3 [cm-1] --> A'' freq ( 2- 2) = 188.5 [cm-1] --> A' freq ( 3- 3) = 254.6 [cm-1] --> A' freq ( 4- 4) = 596.4 [cm-1] --> A' freq ( 5- 5) = 627.0 [cm-1] --> A'' freq ( 6- 6) = 672.8 [cm-1] --> A' Calculation of q = 0.1428571 0.5773503 0.1282778 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 308 153 54 7382 2602 578 Max 309 156 55 7385 2603 581 Sum 925 463 163 22151 7807 1737 Using Slab Decomposition Title: default bravais-lattice index = 0 lattice parameter (alat) = 5.5247 a.u. unit-cell volume = 142.3047 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 13 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 440.0000 Ry Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.524717 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.974448 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 0.000000 1.026222 ) PseudoPot. # 1 for W read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/W_pbe_v1.2.uspp.F.UPF MD5 check sum: 9c083fa34c2a2ea0f02f1f893e16e1c8 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 923 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.350 1.350 1.350 1.350 1.350 1.350 1.350 PseudoPot. # 2 for C read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/C.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 5d2aebdfa2cae82b50a7e79e9516da0f Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.1 Shape of augmentation charge: PSQ Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential W 14.00 183.84000 W ( 1.00) C 4.00 12.01100 C ( 1.00) 12 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 W tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 C tau( 2) = ( 0.5000000 0.2886751 0.4872239 ) number of k points= 16800 Methfessel-Paxton smearing, width (Ry)= 0.0019 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 22151 G-vectors FFT dimensions: ( 40, 40, 36) Smooth grid: 7807 G-vectors FFT dimensions: ( 27, 27, 25) Estimated max dynamical RAM per process > 16.57 MB Estimated total dynamical RAM > 397.59 MB The potential is recalculated from file : ./_ph0/WC.save/charge-density negative rho (up, down): 6.721E-02 0.000E+00 Starting wfcs are 17 atomic wfcs Checking if some PAW data can be deallocated... Band Structure Calculation Davidson diagonalization with overlap ethr = 5.56E-11, avg # of iterations = 12.7 total cpu time spent up to now is 2030.8 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 20.2697 ev Writing output data file ./_ph0/WC.save/ default bravais-lattice index = 0 lattice parameter (alat) = 5.5247 a.u. unit-cell volume = 142.3047 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 55.0000 Ry charge density cut-off = 440.0000 Ry convergence threshold = 5.0E-15 beta = 0.7000 number of iterations used = 4 Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.52472 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.0000 0.0000 0.0000 ) a(2) = ( -0.5000 0.8660 0.0000 ) a(3) = ( 0.0000 0.0000 0.9744 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.0000 0.5774 0.0000 ) b(2) = ( 0.0000 1.1547 0.0000 ) b(3) = ( 0.0000 0.0000 1.0262 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 W 183.8400 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 C 12.0110 tau( 2) = ( 0.50000 0.28868 0.48722 ) Computing dynamical matrix for q = ( 0.1428571 0.5773503 0.1282778 ) No symmetry! G cutoff = 340.1833 ( 7385 G-vectors) FFT grid: ( 40, 40, 36) G cutoff = 170.0917 ( 2602 G-vectors) smooth grid: ( 27, 27, 25) number of k points= 16800 Methfessel-Paxton smearing, width (Ry)= 0.0019 PseudoPot. # 1 for W read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/W_pbe_v1.2.uspp.F.UPF MD5 check sum: 9c083fa34c2a2ea0f02f1f893e16e1c8 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 923 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.350 1.350 1.350 1.350 1.350 1.350 1.350 PseudoPot. # 2 for C read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/C.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 5d2aebdfa2cae82b50a7e79e9516da0f Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.1 Shape of augmentation charge: PSQ Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients Mode symmetry, C_1 (1) point group: Atomic displacements: There are 6 irreducible representations Representation 1 1 modes - To be done Representation 2 1 modes - To be done Representation 3 1 modes - To be done Representation 4 1 modes - To be done Representation 5 1 modes - To be done Representation 6 1 modes - To be done Alpha used in Ewald sum = 2.8000 negative rho (up, down): 6.721E-02 0.000E+00 PHONON : 15h32m CPU 16h30m WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 59451.7 secs av.it.: 9.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.305E-05 iter # 2 total cpu time : 59511.4 secs av.it.: 14.4 thresh= 7.284E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.768E-04 iter # 3 total cpu time : 59562.5 secs av.it.: 12.4 thresh= 1.664E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.648E-05 iter # 4 total cpu time : 59618.7 secs av.it.: 13.0 thresh= 4.060E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.205E-07 iter # 5 total cpu time : 59669.8 secs av.it.: 13.0 thresh= 7.877E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.507E-08 iter # 6 total cpu time : 59723.0 secs av.it.: 13.5 thresh= 2.123E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.088E-09 iter # 7 total cpu time : 59777.2 secs av.it.: 14.1 thresh= 3.299E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.400E-10 iter # 8 total cpu time : 59831.3 secs av.it.: 14.0 thresh= 1.183E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.808E-12 iter # 9 total cpu time : 59886.5 secs av.it.: 14.5 thresh= 1.676E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.234E-12 iter # 10 total cpu time : 59937.4 secs av.it.: 13.4 thresh= 1.798E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.045E-12 iter # 11 total cpu time : 59989.8 secs av.it.: 13.0 thresh= 1.430E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.684E-13 iter # 12 total cpu time : 60042.5 secs av.it.: 13.1 thresh= 5.181E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.882E-14 iter # 13 total cpu time : 60096.0 secs av.it.: 13.8 thresh= 1.372E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.255E-14 iter # 14 total cpu time : 60146.2 secs av.it.: 13.0 thresh= 1.120E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.997E-15 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 60182.3 secs av.it.: 7.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.577E-05 iter # 2 total cpu time : 60239.3 secs av.it.: 14.2 thresh= 3.971E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.922E-05 iter # 3 total cpu time : 60288.6 secs av.it.: 12.4 thresh= 9.961E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.401E-06 iter # 4 total cpu time : 60338.8 secs av.it.: 12.8 thresh= 2.098E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.355E-07 iter # 5 total cpu time : 60388.8 secs av.it.: 13.0 thresh= 5.792E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.358E-08 iter # 6 total cpu time : 60441.2 secs av.it.: 13.5 thresh= 1.536E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.006E-09 iter # 7 total cpu time : 60494.3 secs av.it.: 13.7 thresh= 3.171E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.724E-11 iter # 8 total cpu time : 60548.4 secs av.it.: 13.7 thresh= 8.200E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.591E-11 iter # 9 total cpu time : 60604.1 secs av.it.: 13.8 thresh= 3.989E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.290E-11 iter # 10 total cpu time : 60655.3 secs av.it.: 12.6 thresh= 5.736E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.472E-12 iter # 11 total cpu time : 60711.9 secs av.it.: 13.6 thresh= 1.213E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.034E-12 iter # 12 total cpu time : 60765.2 secs av.it.: 13.2 thresh= 1.017E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.209E-13 iter # 13 total cpu time : 60817.4 secs av.it.: 13.4 thresh= 3.477E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.071E-14 iter # 14 total cpu time : 60871.1 secs av.it.: 12.7 thresh= 2.018E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.840E-15 iter # 15 total cpu time : 60923.9 secs av.it.: 13.1 thresh= 7.642E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.044E-15 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 60962.4 secs av.it.: 6.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.630E-05 iter # 2 total cpu time : 61020.7 secs av.it.: 14.2 thresh= 4.037E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.414E-04 iter # 3 total cpu time : 61073.1 secs av.it.: 12.3 thresh= 1.189E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.039E-06 iter # 4 total cpu time : 61130.0 secs av.it.: 13.4 thresh= 1.019E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.590E-07 iter # 5 total cpu time : 61180.6 secs av.it.: 12.8 thresh= 3.988E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.675E-09 iter # 6 total cpu time : 61234.3 secs av.it.: 13.5 thresh= 9.836E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.820E-10 iter # 7 total cpu time : 61290.0 secs av.it.: 13.7 thresh= 3.134E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.185E-10 iter # 8 total cpu time : 61344.3 secs av.it.: 13.6 thresh= 1.089E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.760E-12 iter # 9 total cpu time : 61401.8 secs av.it.: 14.2 thresh= 2.400E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.064E-11 iter # 10 total cpu time : 61451.9 secs av.it.: 12.4 thresh= 4.543E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.627E-13 iter # 11 total cpu time : 61508.2 secs av.it.: 13.8 thresh= 6.802E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.446E-12 iter # 12 total cpu time : 61560.3 secs av.it.: 12.5 thresh= 1.202E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.899E-14 iter # 13 total cpu time : 61616.0 secs av.it.: 13.7 thresh= 1.378E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.433E-15 iter # 14 total cpu time : 61667.4 secs av.it.: 13.3 thresh= 9.183E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.468E-16 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 61717.6 secs av.it.: 10.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.109E-04 iter # 2 total cpu time : 61774.2 secs av.it.: 13.9 thresh= 2.666E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.401E-03 iter # 3 total cpu time : 61825.6 secs av.it.: 12.2 thresh= 4.900E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.316E-05 iter # 4 total cpu time : 61875.7 secs av.it.: 12.8 thresh= 5.758E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.904E-06 iter # 5 total cpu time : 61929.6 secs av.it.: 12.9 thresh= 2.628E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.465E-07 iter # 6 total cpu time : 61982.7 secs av.it.: 13.2 thresh= 4.965E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.619E-09 iter # 7 total cpu time : 62036.5 secs av.it.: 13.5 thresh= 6.796E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.040E-11 iter # 8 total cpu time : 62093.6 secs av.it.: 14.6 thresh= 9.508E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.541E-11 iter # 9 total cpu time : 62143.4 secs av.it.: 13.0 thresh= 9.768E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.077E-11 iter # 10 total cpu time : 62196.1 secs av.it.: 12.9 thresh= 6.385E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.951E-13 iter # 11 total cpu time : 62250.6 secs av.it.: 14.0 thresh= 8.337E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.694E-13 iter # 12 total cpu time : 62300.6 secs av.it.: 13.0 thresh= 8.772E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.563E-13 iter # 13 total cpu time : 62351.9 secs av.it.: 12.8 thresh= 3.953E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.049E-14 iter # 14 total cpu time : 62404.9 secs av.it.: 13.3 thresh= 1.432E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.779E-15 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 62452.7 secs av.it.: 9.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.158E-04 iter # 2 total cpu time : 62510.1 secs av.it.: 14.3 thresh= 1.076E-03 alpha_mix = 0.700 |ddv_scf|^2 = 4.753E-04 iter # 3 total cpu time : 62560.8 secs av.it.: 12.6 thresh= 2.180E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.751E-05 iter # 4 total cpu time : 62612.4 secs av.it.: 12.9 thresh= 7.583E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.183E-07 iter # 5 total cpu time : 62666.0 secs av.it.: 13.9 thresh= 5.642E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.953E-07 iter # 6 total cpu time : 62715.1 secs av.it.: 12.8 thresh= 4.419E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.747E-09 iter # 7 total cpu time : 62769.2 secs av.it.: 13.8 thresh= 5.242E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.984E-11 iter # 8 total cpu time : 62824.1 secs av.it.: 14.3 thresh= 8.357E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.500E-12 iter # 9 total cpu time : 62879.4 secs av.it.: 14.0 thresh= 2.739E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.540E-11 iter # 10 total cpu time : 62929.5 secs av.it.: 12.9 thresh= 3.925E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.515E-12 iter # 11 total cpu time : 62984.1 secs av.it.: 13.2 thresh= 1.586E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.224E-13 iter # 12 total cpu time : 63037.5 secs av.it.: 13.2 thresh= 5.678E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.974E-14 iter # 13 total cpu time : 63093.4 secs av.it.: 13.5 thresh= 2.641E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.388E-14 iter # 14 total cpu time : 63145.4 secs av.it.: 13.3 thresh= 1.178E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.495E-15 iter # 15 total cpu time : 63196.1 secs av.it.: 12.7 thresh= 9.217E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.056E-16 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 63236.9 secs av.it.: 7.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.056E-05 iter # 2 total cpu time : 63292.7 secs av.it.: 14.1 thresh= 8.975E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.509E-04 iter # 3 total cpu time : 63342.8 secs av.it.: 12.3 thresh= 2.551E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.145E-05 iter # 4 total cpu time : 63394.7 secs av.it.: 12.6 thresh= 3.383E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.258E-07 iter # 5 total cpu time : 63448.2 secs av.it.: 13.3 thresh= 7.911E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.364E-08 iter # 6 total cpu time : 63502.6 secs av.it.: 13.5 thresh= 1.537E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.004E-09 iter # 7 total cpu time : 63555.8 secs av.it.: 13.7 thresh= 3.168E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.106E-10 iter # 8 total cpu time : 63610.9 secs av.it.: 13.5 thresh= 1.052E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.504E-12 iter # 9 total cpu time : 63670.2 secs av.it.: 14.4 thresh= 1.226E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.059E-12 iter # 10 total cpu time : 63721.3 secs av.it.: 13.0 thresh= 1.749E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.260E-12 iter # 11 total cpu time : 63771.5 secs av.it.: 12.8 thresh= 1.122E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.515E-13 iter # 12 total cpu time : 63823.8 secs av.it.: 13.3 thresh= 3.892E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.037E-14 iter # 13 total cpu time : 63884.1 secs av.it.: 12.9 thresh= 2.009E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.829E-14 iter # 14 total cpu time : 63933.1 secs av.it.: 12.8 thresh= 1.353E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.838E-16 End of self-consistent calculation Convergence has been achieved Number of q in the star = 12 List of q in the star: 1 0.142857143 0.577350269 0.128277788 2 0.142857143 0.577350269 -0.128277788 3 -0.142857143 0.577350269 0.128277788 4 -0.142857143 0.577350269 -0.128277788 5 0.428571429 -0.412393049 0.128277788 6 -0.571428571 -0.164957220 0.128277788 7 0.571428571 -0.164957220 0.128277788 8 -0.428571429 -0.412393049 0.128277788 9 0.428571429 -0.412393049 -0.128277788 10 -0.571428571 -0.164957220 -0.128277788 11 -0.428571429 -0.412393049 -0.128277788 12 0.571428571 -0.164957220 -0.128277788 Diagonalizing the dynamical matrix q = ( 0.142857143 0.577350269 0.128277788 ) ************************************************************************** freq ( 1) = 5.698200 [THz] = 190.071486 [cm-1] freq ( 2) = 5.896571 [THz] = 196.688441 [cm-1] freq ( 3) = 7.513560 [THz] = 250.625399 [cm-1] freq ( 4) = 18.119103 [THz] = 604.388219 [cm-1] freq ( 5) = 18.775649 [THz] = 626.288243 [cm-1] freq ( 6) = 20.226080 [THz] = 674.669418 [cm-1] ************************************************************************** Mode symmetry, C_1 (1) point group: freq ( 1- 1) = 190.1 [cm-1] --> A freq ( 2- 2) = 196.7 [cm-1] --> A freq ( 3- 3) = 250.6 [cm-1] --> A freq ( 4- 4) = 604.4 [cm-1] --> A freq ( 5- 5) = 626.3 [cm-1] --> A freq ( 6- 6) = 674.7 [cm-1] --> A Calculation of q = 0.1428571 0.5773503 0.2565556 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 308 153 54 7382 2602 586 Max 309 156 55 7385 2603 589 Sum 925 463 163 22151 7807 1761 Using Slab Decomposition Title: default bravais-lattice index = 0 lattice parameter (alat) = 5.5247 a.u. unit-cell volume = 142.3047 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 13 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 440.0000 Ry Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.524717 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.974448 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 0.000000 1.026222 ) PseudoPot. # 1 for W read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/W_pbe_v1.2.uspp.F.UPF MD5 check sum: 9c083fa34c2a2ea0f02f1f893e16e1c8 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 923 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.350 1.350 1.350 1.350 1.350 1.350 1.350 PseudoPot. # 2 for C read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/C.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 5d2aebdfa2cae82b50a7e79e9516da0f Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.1 Shape of augmentation charge: PSQ Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential W 14.00 183.84000 W ( 1.00) C 4.00 12.01100 C ( 1.00) 12 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 W tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 C tau( 2) = ( 0.5000000 0.2886751 0.4872239 ) number of k points= 16800 Methfessel-Paxton smearing, width (Ry)= 0.0019 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 22151 G-vectors FFT dimensions: ( 40, 40, 36) Smooth grid: 7807 G-vectors FFT dimensions: ( 27, 27, 25) Estimated max dynamical RAM per process > 16.59 MB Estimated total dynamical RAM > 398.06 MB The potential is recalculated from file : ./_ph0/WC.save/charge-density negative rho (up, down): 6.721E-02 0.000E+00 Starting wfcs are 17 atomic wfcs Checking if some PAW data can be deallocated... Band Structure Calculation Davidson diagonalization with overlap ethr = 5.56E-11, avg # of iterations = 12.7 total cpu time spent up to now is 2154.1 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 20.2697 ev Writing output data file ./_ph0/WC.save/ default bravais-lattice index = 0 lattice parameter (alat) = 5.5247 a.u. unit-cell volume = 142.3047 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 55.0000 Ry charge density cut-off = 440.0000 Ry convergence threshold = 5.0E-15 beta = 0.7000 number of iterations used = 4 Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.52472 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.0000 0.0000 0.0000 ) a(2) = ( -0.5000 0.8660 0.0000 ) a(3) = ( 0.0000 0.0000 0.9744 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.0000 0.5774 0.0000 ) b(2) = ( 0.0000 1.1547 0.0000 ) b(3) = ( 0.0000 0.0000 1.0262 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 W 183.8400 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 C 12.0110 tau( 2) = ( 0.50000 0.28868 0.48722 ) Computing dynamical matrix for q = ( 0.1428571 0.5773503 0.2565556 ) No symmetry! G cutoff = 340.1833 ( 7385 G-vectors) FFT grid: ( 40, 40, 36) G cutoff = 170.0917 ( 2602 G-vectors) smooth grid: ( 27, 27, 25) number of k points= 16800 Methfessel-Paxton smearing, width (Ry)= 0.0019 PseudoPot. # 1 for W read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/W_pbe_v1.2.uspp.F.UPF MD5 check sum: 9c083fa34c2a2ea0f02f1f893e16e1c8 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 923 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.350 1.350 1.350 1.350 1.350 1.350 1.350 PseudoPot. # 2 for C read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/C.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 5d2aebdfa2cae82b50a7e79e9516da0f Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.1 Shape of augmentation charge: PSQ Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients Mode symmetry, C_1 (1) point group: Atomic displacements: There are 6 irreducible representations Representation 1 1 modes - To be done Representation 2 1 modes - To be done Representation 3 1 modes - To be done Representation 4 1 modes - To be done Representation 5 1 modes - To be done Representation 6 1 modes - To be done Alpha used in Ewald sum = 2.8000 negative rho (up, down): 6.721E-02 0.000E+00 PHONON : 16h46m CPU 17h48m WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 64124.2 secs av.it.: 9.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.157E-04 iter # 2 total cpu time : 64184.2 secs av.it.: 14.4 thresh= 1.076E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.055E-04 iter # 3 total cpu time : 64235.7 secs av.it.: 12.7 thresh= 2.248E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.145E-05 iter # 4 total cpu time : 64288.6 secs av.it.: 13.1 thresh= 5.608E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.955E-07 iter # 5 total cpu time : 64342.2 secs av.it.: 13.5 thresh= 7.717E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.199E-08 iter # 6 total cpu time : 64392.5 secs av.it.: 13.2 thresh= 2.683E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.705E-09 iter # 7 total cpu time : 64447.4 secs av.it.: 13.9 thresh= 5.201E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.503E-11 iter # 8 total cpu time : 64502.9 secs av.it.: 14.2 thresh= 8.662E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.543E-12 iter # 9 total cpu time : 64559.5 secs av.it.: 14.5 thresh= 1.242E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.899E-13 iter # 10 total cpu time : 64614.0 secs av.it.: 13.8 thresh= 9.949E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.037E-12 iter # 11 total cpu time : 64665.3 secs av.it.: 12.7 thresh= 1.018E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.337E-14 iter # 12 total cpu time : 64724.7 secs av.it.: 13.8 thresh= 1.156E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.264E-15 iter # 13 total cpu time : 64779.4 secs av.it.: 13.6 thresh= 7.915E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.692E-15 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 64814.2 secs av.it.: 7.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.065E-05 iter # 2 total cpu time : 64873.5 secs av.it.: 14.3 thresh= 3.263E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.568E-05 iter # 3 total cpu time : 64927.6 secs av.it.: 13.0 thresh= 5.974E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.516E-06 iter # 4 total cpu time : 64980.7 secs av.it.: 12.9 thresh= 2.125E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.058E-07 iter # 5 total cpu time : 65038.1 secs av.it.: 13.3 thresh= 4.536E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.712E-08 iter # 6 total cpu time : 65096.3 secs av.it.: 13.7 thresh= 1.309E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.639E-10 iter # 7 total cpu time : 65155.5 secs av.it.: 13.8 thresh= 2.939E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.680E-11 iter # 8 total cpu time : 65214.0 secs av.it.: 13.8 thresh= 8.173E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.403E-11 iter # 9 total cpu time : 65273.5 secs av.it.: 14.0 thresh= 3.746E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.072E-11 iter # 10 total cpu time : 65330.2 secs av.it.: 12.8 thresh= 7.122E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.052E-12 iter # 11 total cpu time : 65388.7 secs av.it.: 13.5 thresh= 1.433E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.467E-13 iter # 12 total cpu time : 65444.5 secs av.it.: 13.4 thresh= 7.394E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.646E-14 iter # 13 total cpu time : 65501.5 secs av.it.: 13.7 thresh= 2.578E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.337E-15 iter # 14 total cpu time : 65558.0 secs av.it.: 14.0 thresh= 7.305E-09 alpha_mix = 0.700 |ddv_scf|^2 = 9.871E-15 iter # 15 total cpu time : 65608.5 secs av.it.: 12.6 thresh= 9.935E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.018E-15 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 65651.2 secs av.it.: 7.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.813E-05 iter # 2 total cpu time : 65721.9 secs av.it.: 14.3 thresh= 4.258E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.113E-04 iter # 3 total cpu time : 65804.4 secs av.it.: 12.6 thresh= 1.055E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.423E-06 iter # 4 total cpu time : 65903.7 secs av.it.: 13.4 thresh= 1.557E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.161E-07 iter # 5 total cpu time : 66003.0 secs av.it.: 13.0 thresh= 4.649E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.265E-09 iter # 6 total cpu time : 66079.8 secs av.it.: 13.9 thresh= 9.625E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.556E-09 iter # 7 total cpu time : 66148.1 secs av.it.: 13.9 thresh= 3.944E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.477E-10 iter # 8 total cpu time : 66238.2 secs av.it.: 13.7 thresh= 1.215E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.621E-12 iter # 9 total cpu time : 66330.3 secs av.it.: 14.1 thresh= 2.150E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.837E-12 iter # 10 total cpu time : 66401.2 secs av.it.: 12.8 thresh= 3.136E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.674E-13 iter # 11 total cpu time : 66466.2 secs av.it.: 14.0 thresh= 4.092E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.051E-13 iter # 12 total cpu time : 66522.4 secs av.it.: 13.2 thresh= 4.529E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.737E-14 iter # 13 total cpu time : 66578.6 secs av.it.: 13.3 thresh= 1.933E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.489E-15 iter # 14 total cpu time : 66632.4 secs av.it.: 13.5 thresh= 8.654E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.103E-15 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 66688.9 secs av.it.: 10.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.224E-04 iter # 2 total cpu time : 66746.3 secs av.it.: 14.2 thresh= 2.055E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.010E-03 iter # 3 total cpu time : 66798.5 secs av.it.: 12.8 thresh= 3.178E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.984E-05 iter # 4 total cpu time : 66851.4 secs av.it.: 13.1 thresh= 5.463E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.695E-06 iter # 5 total cpu time : 66902.9 secs av.it.: 13.0 thresh= 2.167E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.163E-07 iter # 6 total cpu time : 66972.2 secs av.it.: 13.6 thresh= 3.410E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.996E-09 iter # 7 total cpu time : 67029.2 secs av.it.: 13.8 thresh= 6.322E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.301E-10 iter # 8 total cpu time : 67085.8 secs av.it.: 14.3 thresh= 1.141E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.211E-11 iter # 9 total cpu time : 67138.7 secs av.it.: 13.4 thresh= 3.479E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.475E-12 iter # 10 total cpu time : 67193.2 secs av.it.: 13.6 thresh= 1.573E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.602E-13 iter # 11 total cpu time : 67247.2 secs av.it.: 13.6 thresh= 7.485E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.446E-13 iter # 12 total cpu time : 67300.9 secs av.it.: 13.4 thresh= 3.802E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.440E-14 iter # 13 total cpu time : 67354.2 secs av.it.: 13.2 thresh= 2.332E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.810E-15 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 67401.1 secs av.it.: 9.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.831E-05 iter # 2 total cpu time : 67458.6 secs av.it.: 14.4 thresh= 9.397E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.641E-04 iter # 3 total cpu time : 67509.8 secs av.it.: 12.9 thresh= 1.625E-03 alpha_mix = 0.700 |ddv_scf|^2 = 4.071E-05 iter # 4 total cpu time : 67562.6 secs av.it.: 13.0 thresh= 6.380E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.019E-07 iter # 5 total cpu time : 67618.4 secs av.it.: 14.0 thresh= 5.494E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.494E-07 iter # 6 total cpu time : 67671.5 secs av.it.: 13.0 thresh= 3.865E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.443E-09 iter # 7 total cpu time : 67724.3 secs av.it.: 13.8 thresh= 4.943E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.890E-11 iter # 8 total cpu time : 67780.1 secs av.it.: 14.3 thresh= 8.301E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.865E-12 iter # 9 total cpu time : 67836.2 secs av.it.: 14.4 thresh= 2.206E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.370E-12 iter # 10 total cpu time : 67890.0 secs av.it.: 13.5 thresh= 2.715E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.145E-12 iter # 11 total cpu time : 67942.0 secs av.it.: 12.8 thresh= 2.268E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.173E-13 iter # 12 total cpu time : 67994.8 secs av.it.: 13.7 thresh= 3.425E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.113E-14 iter # 13 total cpu time : 68047.5 secs av.it.: 13.3 thresh= 2.261E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.494E-15 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 68086.0 secs av.it.: 7.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.381E-05 iter # 2 total cpu time : 68142.6 secs av.it.: 14.2 thresh= 6.619E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.530E-04 iter # 3 total cpu time : 68194.1 secs av.it.: 12.6 thresh= 1.591E-03 alpha_mix = 0.700 |ddv_scf|^2 = 7.818E-06 iter # 4 total cpu time : 68246.1 secs av.it.: 13.1 thresh= 2.796E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.515E-07 iter # 5 total cpu time : 68298.7 secs av.it.: 13.6 thresh= 5.015E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.813E-08 iter # 6 total cpu time : 68352.3 secs av.it.: 13.6 thresh= 1.347E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.129E-10 iter # 7 total cpu time : 68406.9 secs av.it.: 13.8 thresh= 2.851E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.982E-11 iter # 8 total cpu time : 68462.7 secs av.it.: 13.7 thresh= 9.477E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.561E-12 iter # 9 total cpu time : 68518.4 secs av.it.: 14.0 thresh= 1.600E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.929E-12 iter # 10 total cpu time : 68570.4 secs av.it.: 13.4 thresh= 1.711E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.015E-12 iter # 11 total cpu time : 68622.5 secs av.it.: 13.0 thresh= 1.007E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.724E-14 iter # 12 total cpu time : 68676.8 secs av.it.: 13.7 thresh= 3.118E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.554E-14 iter # 13 total cpu time : 68729.4 secs av.it.: 13.0 thresh= 2.560E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.392E-15 End of self-consistent calculation Convergence has been achieved Number of q in the star = 12 List of q in the star: 1 0.142857143 0.577350269 0.256555576 2 0.142857143 0.577350269 -0.256555576 3 -0.142857143 0.577350269 0.256555576 4 -0.142857143 0.577350269 -0.256555576 5 0.428571429 -0.412393049 0.256555576 6 -0.571428571 -0.164957220 0.256555576 7 0.571428571 -0.164957220 0.256555576 8 -0.428571429 -0.412393049 0.256555576 9 0.428571429 -0.412393049 -0.256555576 10 -0.571428571 -0.164957220 -0.256555576 11 -0.428571429 -0.412393049 -0.256555576 12 0.571428571 -0.164957220 -0.256555576 Diagonalizing the dynamical matrix q = ( 0.142857143 0.577350269 0.256555576 ) ************************************************************************** freq ( 1) = 5.966615 [THz] = 199.024863 [cm-1] freq ( 2) = 6.522510 [THz] = 217.567514 [cm-1] freq ( 3) = 7.211789 [THz] = 240.559382 [cm-1] freq ( 4) = 18.469766 [THz] = 616.085092 [cm-1] freq ( 5) = 18.652002 [THz] = 622.163804 [cm-1] freq ( 6) = 20.443708 [THz] = 681.928686 [cm-1] ************************************************************************** Mode symmetry, C_1 (1) point group: freq ( 1- 1) = 199.0 [cm-1] --> A freq ( 2- 2) = 217.6 [cm-1] --> A freq ( 3- 3) = 240.6 [cm-1] --> A freq ( 4- 4) = 616.1 [cm-1] --> A freq ( 5- 5) = 622.2 [cm-1] --> A freq ( 6- 6) = 681.9 [cm-1] --> A Calculation of q = 0.1428571 0.5773503 0.3848334 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 308 153 55 7382 2602 601 Max 309 156 57 7385 2603 601 Sum 925 463 169 22151 7807 1803 Using Slab Decomposition Title: default bravais-lattice index = 0 lattice parameter (alat) = 5.5247 a.u. unit-cell volume = 142.3047 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 13 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 440.0000 Ry Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.524717 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.974448 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 0.000000 1.026222 ) PseudoPot. # 1 for W read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/W_pbe_v1.2.uspp.F.UPF MD5 check sum: 9c083fa34c2a2ea0f02f1f893e16e1c8 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 923 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.350 1.350 1.350 1.350 1.350 1.350 1.350 PseudoPot. # 2 for C read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/C.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 5d2aebdfa2cae82b50a7e79e9516da0f Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.1 Shape of augmentation charge: PSQ Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential W 14.00 183.84000 W ( 1.00) C 4.00 12.01100 C ( 1.00) 12 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 W tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 C tau( 2) = ( 0.5000000 0.2886751 0.4872239 ) number of k points= 16800 Methfessel-Paxton smearing, width (Ry)= 0.0019 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 22151 G-vectors FFT dimensions: ( 40, 40, 36) Smooth grid: 7807 G-vectors FFT dimensions: ( 27, 27, 25) Estimated max dynamical RAM per process > 16.61 MB Estimated total dynamical RAM > 398.67 MB The potential is recalculated from file : ./_ph0/WC.save/charge-density negative rho (up, down): 6.721E-02 0.000E+00 Starting wfcs are 17 atomic wfcs Checking if some PAW data can be deallocated... Band Structure Calculation Davidson diagonalization with overlap ethr = 5.56E-11, avg # of iterations = 12.7 total cpu time spent up to now is 2277.8 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 20.2697 ev Writing output data file ./_ph0/WC.save/ default bravais-lattice index = 0 lattice parameter (alat) = 5.5247 a.u. unit-cell volume = 142.3047 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 55.0000 Ry charge density cut-off = 440.0000 Ry convergence threshold = 5.0E-15 beta = 0.7000 number of iterations used = 4 Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.52472 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.0000 0.0000 0.0000 ) a(2) = ( -0.5000 0.8660 0.0000 ) a(3) = ( 0.0000 0.0000 0.9744 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.0000 0.5774 0.0000 ) b(2) = ( 0.0000 1.1547 0.0000 ) b(3) = ( 0.0000 0.0000 1.0262 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 W 183.8400 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 C 12.0110 tau( 2) = ( 0.50000 0.28868 0.48722 ) Computing dynamical matrix for q = ( 0.1428571 0.5773503 0.3848334 ) No symmetry! G cutoff = 340.1833 ( 7385 G-vectors) FFT grid: ( 40, 40, 36) G cutoff = 170.0917 ( 2602 G-vectors) smooth grid: ( 27, 27, 25) number of k points= 16800 Methfessel-Paxton smearing, width (Ry)= 0.0019 PseudoPot. # 1 for W read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/W_pbe_v1.2.uspp.F.UPF MD5 check sum: 9c083fa34c2a2ea0f02f1f893e16e1c8 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 923 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.350 1.350 1.350 1.350 1.350 1.350 1.350 PseudoPot. # 2 for C read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/C.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 5d2aebdfa2cae82b50a7e79e9516da0f Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.1 Shape of augmentation charge: PSQ Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients Mode symmetry, C_1 (1) point group: Atomic displacements: There are 6 irreducible representations Representation 1 1 modes - To be done Representation 2 1 modes - To be done Representation 3 1 modes - To be done Representation 4 1 modes - To be done Representation 5 1 modes - To be done Representation 6 1 modes - To be done Alpha used in Ewald sum = 2.8000 negative rho (up, down): 6.721E-02 0.000E+00 PHONON : 17h56m CPU 19h 7m WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 68916.8 secs av.it.: 9.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.282E-04 iter # 2 total cpu time : 68976.1 secs av.it.: 14.4 thresh= 1.132E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.454E-04 iter # 3 total cpu time : 69030.2 secs av.it.: 13.4 thresh= 1.567E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.449E-05 iter # 4 total cpu time : 69083.1 secs av.it.: 12.9 thresh= 7.382E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.967E-07 iter # 5 total cpu time : 69137.2 secs av.it.: 13.4 thresh= 9.469E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.888E-08 iter # 6 total cpu time : 69190.3 secs av.it.: 13.6 thresh= 1.972E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.251E-09 iter # 7 total cpu time : 69245.7 secs av.it.: 13.9 thresh= 4.744E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.837E-11 iter # 8 total cpu time : 69302.0 secs av.it.: 14.2 thresh= 9.918E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.112E-12 iter # 9 total cpu time : 69357.7 secs av.it.: 14.1 thresh= 3.019E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.139E-12 iter # 10 total cpu time : 69413.6 secs av.it.: 14.0 thresh= 2.267E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.058E-11 iter # 11 total cpu time : 69465.8 secs av.it.: 12.7 thresh= 4.536E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.384E-13 iter # 12 total cpu time : 69518.3 secs av.it.: 13.4 thresh= 5.817E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.420E-14 iter # 13 total cpu time : 69573.6 secs av.it.: 13.6 thresh= 1.556E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.367E-15 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 69608.4 secs av.it.: 7.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.446E-06 iter # 2 total cpu time : 69668.3 secs av.it.: 14.3 thresh= 2.729E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.039E-05 iter # 3 total cpu time : 69723.2 secs av.it.: 13.6 thresh= 3.224E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.730E-06 iter # 4 total cpu time : 69775.7 secs av.it.: 12.9 thresh= 1.931E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.330E-08 iter # 5 total cpu time : 69830.8 secs av.it.: 13.8 thresh= 2.707E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.563E-08 iter # 6 total cpu time : 69884.5 secs av.it.: 13.6 thresh= 1.250E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.029E-10 iter # 7 total cpu time : 69940.9 secs av.it.: 13.8 thresh= 2.834E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.973E-11 iter # 8 total cpu time : 69995.9 secs av.it.: 13.8 thresh= 7.052E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.057E-12 iter # 9 total cpu time : 70052.6 secs av.it.: 14.5 thresh= 2.656E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.336E-11 iter # 10 total cpu time : 70105.5 secs av.it.: 13.0 thresh= 4.833E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.531E-12 iter # 11 total cpu time : 70159.9 secs av.it.: 13.6 thresh= 1.591E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.260E-13 iter # 12 total cpu time : 70213.9 secs av.it.: 13.7 thresh= 5.710E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.599E-14 iter # 13 total cpu time : 70269.3 secs av.it.: 13.8 thresh= 2.366E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.406E-15 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 70311.5 secs av.it.: 7.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.658E-05 iter # 2 total cpu time : 70367.4 secs av.it.: 14.3 thresh= 4.072E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.528E-05 iter # 3 total cpu time : 70420.3 secs av.it.: 13.0 thresh= 8.080E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.065E-06 iter # 4 total cpu time : 70474.2 secs av.it.: 13.3 thresh= 2.016E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.424E-08 iter # 5 total cpu time : 70528.7 secs av.it.: 13.5 thresh= 2.902E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.251E-08 iter # 6 total cpu time : 70583.8 secs av.it.: 13.8 thresh= 1.119E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.187E-09 iter # 7 total cpu time : 70638.2 secs av.it.: 13.9 thresh= 3.446E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.088E-10 iter # 8 total cpu time : 70692.9 secs av.it.: 13.7 thresh= 1.043E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.616E-12 iter # 9 total cpu time : 70748.9 secs av.it.: 14.1 thresh= 2.760E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.273E-11 iter # 10 total cpu time : 70804.3 secs av.it.: 13.4 thresh= 3.569E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.061E-12 iter # 11 total cpu time : 70858.4 secs av.it.: 13.5 thresh= 1.030E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.984E-13 iter # 12 total cpu time : 70911.2 secs av.it.: 13.3 thresh= 4.455E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.872E-14 iter # 13 total cpu time : 70967.1 secs av.it.: 13.9 thresh= 1.695E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.674E-15 iter # 14 total cpu time : 71021.5 secs av.it.: 13.6 thresh= 9.313E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.560E-15 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 71071.1 secs av.it.: 9.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.202E-04 iter # 2 total cpu time : 71129.3 secs av.it.: 14.2 thresh= 1.484E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.976E-04 iter # 3 total cpu time : 71184.5 secs av.it.: 13.4 thresh= 1.725E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.246E-05 iter # 4 total cpu time : 71238.0 secs av.it.: 13.1 thresh= 5.697E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.304E-06 iter # 5 total cpu time : 71291.4 secs av.it.: 13.2 thresh= 1.518E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.471E-08 iter # 6 total cpu time : 71347.7 secs av.it.: 14.0 thresh= 1.863E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.471E-09 iter # 7 total cpu time : 71403.6 secs av.it.: 14.0 thresh= 4.971E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.543E-10 iter # 8 total cpu time : 71460.5 secs av.it.: 14.2 thresh= 1.242E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.584E-12 iter # 9 total cpu time : 71515.5 secs av.it.: 14.0 thresh= 2.930E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.499E-12 iter # 10 total cpu time : 71570.7 secs av.it.: 13.6 thresh= 2.915E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.379E-12 iter # 11 total cpu time : 71625.5 secs av.it.: 13.5 thresh= 1.542E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.727E-13 iter # 12 total cpu time : 71680.8 secs av.it.: 13.5 thresh= 6.876E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.444E-14 iter # 13 total cpu time : 71736.1 secs av.it.: 13.8 thresh= 1.563E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.230E-15 iter # 14 total cpu time : 71791.9 secs av.it.: 13.7 thresh= 7.232E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.687E-15 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 71839.2 secs av.it.: 9.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.791E-05 iter # 2 total cpu time : 71896.6 secs av.it.: 14.4 thresh= 7.610E-04 alpha_mix = 0.700 |ddv_scf|^2 = 9.739E-05 iter # 3 total cpu time : 71952.2 secs av.it.: 13.5 thresh= 9.869E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.942E-05 iter # 4 total cpu time : 72004.9 secs av.it.: 13.0 thresh= 5.424E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.367E-07 iter # 5 total cpu time : 72059.2 secs av.it.: 13.9 thresh= 5.803E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.706E-08 iter # 6 total cpu time : 72112.9 secs av.it.: 13.4 thresh= 2.590E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.533E-09 iter # 7 total cpu time : 72168.1 secs av.it.: 13.8 thresh= 5.033E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.558E-11 iter # 8 total cpu time : 72224.6 secs av.it.: 14.3 thresh= 8.694E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.557E-12 iter # 9 total cpu time : 72280.8 secs av.it.: 14.2 thresh= 2.357E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.850E-12 iter # 10 total cpu time : 72336.5 secs av.it.: 14.0 thresh= 1.688E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.237E-12 iter # 11 total cpu time : 72388.1 secs av.it.: 12.8 thresh= 2.870E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.134E-13 iter # 12 total cpu time : 72442.8 secs av.it.: 13.7 thresh= 3.368E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.241E-14 iter # 13 total cpu time : 72496.6 secs av.it.: 13.4 thresh= 2.059E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.648E-15 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 72534.7 secs av.it.: 7.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.865E-05 iter # 2 total cpu time : 72591.3 secs av.it.: 14.2 thresh= 4.318E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.165E-05 iter # 3 total cpu time : 72644.7 secs av.it.: 13.2 thresh= 7.187E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.157E-06 iter # 4 total cpu time : 72697.9 secs av.it.: 13.1 thresh= 2.675E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.999E-08 iter # 5 total cpu time : 72752.3 secs av.it.: 13.8 thresh= 1.732E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.126E-08 iter # 6 total cpu time : 72806.5 secs av.it.: 13.6 thresh= 1.061E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.131E-09 iter # 7 total cpu time : 72861.3 secs av.it.: 13.7 thresh= 3.363E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.047E-10 iter # 8 total cpu time : 72916.3 secs av.it.: 13.7 thresh= 1.023E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.416E-12 iter # 9 total cpu time : 72972.1 secs av.it.: 14.1 thresh= 2.327E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.516E-12 iter # 10 total cpu time : 73025.5 secs av.it.: 13.6 thresh= 3.085E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.645E-12 iter # 11 total cpu time : 73078.5 secs av.it.: 13.1 thresh= 2.376E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.891E-14 iter # 12 total cpu time : 73133.9 secs av.it.: 14.0 thresh= 2.427E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.420E-14 iter # 13 total cpu time : 73188.7 secs av.it.: 13.7 thresh= 1.849E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.488E-15 End of self-consistent calculation Convergence has been achieved Number of q in the star = 12 List of q in the star: 1 0.142857143 0.577350269 0.384833363 2 0.142857143 0.577350269 -0.384833363 3 -0.142857143 0.577350269 0.384833363 4 -0.142857143 0.577350269 -0.384833363 5 0.428571429 -0.412393049 0.384833363 6 -0.571428571 -0.164957220 0.384833363 7 0.571428571 -0.164957220 0.384833363 8 -0.428571429 -0.412393049 0.384833363 9 0.428571429 -0.412393049 -0.384833363 10 -0.571428571 -0.164957220 -0.384833363 11 -0.428571429 -0.412393049 -0.384833363 12 0.571428571 -0.164957220 -0.384833363 Diagonalizing the dynamical matrix q = ( 0.142857143 0.577350269 0.384833363 ) ************************************************************************** freq ( 1) = 6.253855 [THz] = 208.606152 [cm-1] freq ( 2) = 6.889683 [THz] = 229.815072 [cm-1] freq ( 3) = 7.059259 [THz] = 235.471526 [cm-1] freq ( 4) = 18.715959 [THz] = 624.297201 [cm-1] freq ( 5) = 19.214052 [THz] = 640.911788 [cm-1] freq ( 6) = 20.427943 [THz] = 681.402832 [cm-1] ************************************************************************** Mode symmetry, C_1 (1) point group: freq ( 1- 1) = 208.6 [cm-1] --> A freq ( 2- 2) = 229.8 [cm-1] --> A freq ( 3- 3) = 235.5 [cm-1] --> A freq ( 4- 4) = 624.3 [cm-1] --> A freq ( 5- 5) = 640.9 [cm-1] --> A freq ( 6- 6) = 681.4 [cm-1] --> A Calculation of q = 0.1428571 0.5773503 -0.5131112 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 308 153 54 7382 2602 574 Max 309 156 55 7385 2603 577 Sum 925 463 163 22151 7807 1725 Using Slab Decomposition Title: default bravais-lattice index = 0 lattice parameter (alat) = 5.5247 a.u. unit-cell volume = 142.3047 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 13 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 440.0000 Ry Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.524717 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.974448 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 0.000000 1.026222 ) PseudoPot. # 1 for W read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/W_pbe_v1.2.uspp.F.UPF MD5 check sum: 9c083fa34c2a2ea0f02f1f893e16e1c8 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 923 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.350 1.350 1.350 1.350 1.350 1.350 1.350 PseudoPot. # 2 for C read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/C.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 5d2aebdfa2cae82b50a7e79e9516da0f Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.1 Shape of augmentation charge: PSQ Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential W 14.00 183.84000 W ( 1.00) C 4.00 12.01100 C ( 1.00) 12 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 W tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 C tau( 2) = ( 0.5000000 0.2886751 0.4872239 ) number of k points= 8800 Methfessel-Paxton smearing, width (Ry)= 0.0019 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 22151 G-vectors FFT dimensions: ( 40, 40, 36) Smooth grid: 7807 G-vectors FFT dimensions: ( 27, 27, 25) Estimated max dynamical RAM per process > 16.64 MB Estimated total dynamical RAM > 399.44 MB The potential is recalculated from file : ./_ph0/WC.save/charge-density negative rho (up, down): 6.721E-02 0.000E+00 Starting wfcs are 17 atomic wfcs Checking if some PAW data can be deallocated... Band Structure Calculation Davidson diagonalization with overlap ethr = 5.56E-11, avg # of iterations = 12.6 total cpu time spent up to now is 2342.8 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 20.2697 ev Writing output data file ./_ph0/WC.save/ default bravais-lattice index = 0 lattice parameter (alat) = 5.5247 a.u. unit-cell volume = 142.3047 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 55.0000 Ry charge density cut-off = 440.0000 Ry convergence threshold = 5.0E-15 beta = 0.7000 number of iterations used = 4 Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.52472 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.0000 0.0000 0.0000 ) a(2) = ( -0.5000 0.8660 0.0000 ) a(3) = ( 0.0000 0.0000 0.9744 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.0000 0.5774 0.0000 ) b(2) = ( 0.0000 1.1547 0.0000 ) b(3) = ( 0.0000 0.0000 1.0262 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 W 183.8400 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 C 12.0110 tau( 2) = ( 0.50000 0.28868 0.48722 ) Computing dynamical matrix for q = ( 0.1428571 0.5773503 -0.5131112 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 340.1833 ( 7385 G-vectors) FFT grid: ( 40, 40, 36) G cutoff = 170.0917 ( 2602 G-vectors) smooth grid: ( 27, 27, 25) number of k points= 8800 Methfessel-Paxton smearing, width (Ry)= 0.0019 PseudoPot. # 1 for W read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/W_pbe_v1.2.uspp.F.UPF MD5 check sum: 9c083fa34c2a2ea0f02f1f893e16e1c8 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 923 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.350 1.350 1.350 1.350 1.350 1.350 1.350 PseudoPot. # 2 for C read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/C.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 5d2aebdfa2cae82b50a7e79e9516da0f Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.1 Shape of augmentation charge: PSQ Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients Mode symmetry, C_s (m) point group: Atomic displacements: There are 6 irreducible representations Representation 1 1 modes - To be done Representation 2 1 modes - To be done Representation 3 1 modes - To be done Representation 4 1 modes - To be done Representation 5 1 modes - To be done Representation 6 1 modes - To be done Alpha used in Ewald sum = 2.8000 negative rho (up, down): 6.721E-02 0.000E+00 PHONON : 19h 6m CPU 20h21m WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 73282.6 secs av.it.: 7.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.699E-05 iter # 2 total cpu time : 73312.6 secs av.it.: 14.0 thresh= 4.122E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.466E-05 iter # 3 total cpu time : 73340.3 secs av.it.: 13.0 thresh= 6.683E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.079E-06 iter # 4 total cpu time : 73366.2 secs av.it.: 12.8 thresh= 2.466E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.147E-08 iter # 5 total cpu time : 73394.2 secs av.it.: 13.7 thresh= 1.071E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.815E-10 iter # 6 total cpu time : 73421.3 secs av.it.: 13.3 thresh= 3.133E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.645E-11 iter # 7 total cpu time : 73448.0 secs av.it.: 13.3 thresh= 4.056E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.782E-13 iter # 8 total cpu time : 73474.1 secs av.it.: 12.8 thresh= 8.235E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.761E-14 iter # 9 total cpu time : 73500.2 secs av.it.: 13.0 thresh= 2.960E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.174E-15 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 73522.0 secs av.it.: 9.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.532E-04 iter # 2 total cpu time : 73551.5 secs av.it.: 13.8 thresh= 1.238E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.100E-04 iter # 3 total cpu time : 73578.5 secs av.it.: 13.3 thresh= 1.049E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.738E-05 iter # 4 total cpu time : 73604.1 secs av.it.: 12.4 thresh= 5.232E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.946E-08 iter # 5 total cpu time : 73631.2 secs av.it.: 13.8 thresh= 1.716E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.062E-09 iter # 6 total cpu time : 73659.1 secs av.it.: 13.6 thresh= 3.259E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.340E-11 iter # 7 total cpu time : 73687.6 secs av.it.: 13.9 thresh= 3.660E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.982E-13 iter # 8 total cpu time : 73715.8 secs av.it.: 13.9 thresh= 7.058E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.918E-14 iter # 9 total cpu time : 73743.6 secs av.it.: 14.1 thresh= 2.433E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.073E-13 iter # 10 total cpu time : 73769.1 secs av.it.: 12.5 thresh= 4.553E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.106E-15 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 73790.4 secs av.it.: 9.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.733E-05 iter # 2 total cpu time : 73821.8 secs av.it.: 13.9 thresh= 6.109E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.337E-05 iter # 3 total cpu time : 73848.9 secs av.it.: 13.5 thresh= 4.834E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.055E-05 iter # 4 total cpu time : 73874.6 secs av.it.: 12.6 thresh= 4.533E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.110E-08 iter # 5 total cpu time : 73901.9 secs av.it.: 13.6 thresh= 2.261E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.717E-09 iter # 6 total cpu time : 73929.7 secs av.it.: 13.6 thresh= 6.868E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.352E-11 iter # 7 total cpu time : 73957.3 secs av.it.: 13.7 thresh= 9.670E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.180E-12 iter # 8 total cpu time : 73984.3 secs av.it.: 13.5 thresh= 1.086E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.942E-14 iter # 9 total cpu time : 74012.5 secs av.it.: 14.1 thresh= 2.818E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.735E-13 iter # 10 total cpu time : 74038.1 secs av.it.: 12.6 thresh= 4.165E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.454E-15 iter # 11 total cpu time : 74064.9 secs av.it.: 13.3 thresh= 7.385E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.659E-16 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 74087.2 secs av.it.: 9.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.317E-04 iter # 2 total cpu time : 74115.4 secs av.it.: 13.4 thresh= 1.148E-03 alpha_mix = 0.700 |ddv_scf|^2 = 9.459E-05 iter # 3 total cpu time : 74141.3 secs av.it.: 12.8 thresh= 9.726E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.280E-06 iter # 4 total cpu time : 74166.6 secs av.it.: 12.3 thresh= 2.506E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.099E-08 iter # 5 total cpu time : 74194.2 secs av.it.: 13.7 thresh= 1.048E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.078E-09 iter # 6 total cpu time : 74221.1 secs av.it.: 13.5 thresh= 3.283E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.348E-11 iter # 7 total cpu time : 74247.6 secs av.it.: 13.0 thresh= 4.845E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.770E-13 iter # 8 total cpu time : 74273.7 secs av.it.: 12.6 thresh= 6.140E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.057E-14 iter # 9 total cpu time : 74300.5 secs av.it.: 13.0 thresh= 1.434E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.086E-15 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 74318.4 secs av.it.: 6.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.284E-06 iter # 2 total cpu time : 74348.5 secs av.it.: 13.2 thresh= 2.070E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.355E-06 iter # 3 total cpu time : 74375.6 secs av.it.: 13.0 thresh= 1.164E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.633E-07 iter # 4 total cpu time : 74401.3 secs av.it.: 12.6 thresh= 4.042E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.862E-08 iter # 5 total cpu time : 74429.9 secs av.it.: 12.8 thresh= 1.365E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.226E-10 iter # 6 total cpu time : 74456.7 secs av.it.: 12.7 thresh= 2.495E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.301E-11 iter # 7 total cpu time : 74483.6 secs av.it.: 12.9 thresh= 3.607E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.475E-13 iter # 8 total cpu time : 74509.2 secs av.it.: 12.4 thresh= 6.689E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.515E-14 iter # 9 total cpu time : 74535.2 secs av.it.: 13.1 thresh= 1.586E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.693E-16 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 74553.0 secs av.it.: 6.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.109E-05 iter # 2 total cpu time : 74581.0 secs av.it.: 13.1 thresh= 3.330E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.394E-06 iter # 3 total cpu time : 74606.5 secs av.it.: 12.7 thresh= 2.096E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.362E-08 iter # 4 total cpu time : 74633.7 secs av.it.: 13.2 thresh= 2.316E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.916E-08 iter # 5 total cpu time : 74659.4 secs av.it.: 12.5 thresh= 1.384E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.171E-10 iter # 6 total cpu time : 74685.6 secs av.it.: 12.9 thresh= 2.858E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.188E-12 iter # 7 total cpu time : 74710.5 secs av.it.: 12.4 thresh= 2.278E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.322E-13 iter # 8 total cpu time : 74735.3 secs av.it.: 11.9 thresh= 5.764E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.168E-14 iter # 9 total cpu time : 74762.6 secs av.it.: 13.2 thresh= 1.472E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.070E-15 iter # 10 total cpu time : 74789.0 secs av.it.: 13.1 thresh= 7.121E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.332E-15 End of self-consistent calculation Convergence has been achieved Number of q in the star = 6 List of q in the star: 1 0.142857143 0.577350269 -0.513111151 2 -0.142857143 0.577350269 -0.513111151 3 0.428571429 -0.412393049 -0.513111151 4 -0.571428571 -0.164957220 -0.513111151 5 0.571428571 -0.164957220 -0.513111151 6 -0.428571429 -0.412393049 -0.513111151 Diagonalizing the dynamical matrix q = ( 0.142857143 0.577350269 -0.513111151 ) ************************************************************************** freq ( 1) = 6.363734 [THz] = 212.271309 [cm-1] freq ( 2) = 6.773946 [THz] = 225.954519 [cm-1] freq ( 3) = 7.230893 [THz] = 241.196613 [cm-1] freq ( 4) = 18.954102 [THz] = 632.240789 [cm-1] freq ( 5) = 19.794955 [THz] = 660.288615 [cm-1] freq ( 6) = 20.105856 [THz] = 670.659174 [cm-1] ************************************************************************** Mode symmetry, C_s (m) point group: freq ( 1- 1) = 212.3 [cm-1] --> A' freq ( 2- 2) = 226.0 [cm-1] --> A' freq ( 3- 3) = 241.2 [cm-1] --> A'' freq ( 4- 4) = 632.2 [cm-1] --> A'' freq ( 5- 5) = 660.3 [cm-1] --> A'' freq ( 6- 6) = 670.7 [cm-1] --> A' Calculation of q = 0.2857143 0.4948717 0.0000000 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 308 153 54 7382 2602 558 Max 309 156 55 7385 2603 561 Sum 925 463 163 22151 7807 1677 Using Slab Decomposition Title: default bravais-lattice index = 0 lattice parameter (alat) = 5.5247 a.u. unit-cell volume = 142.3047 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 13 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 440.0000 Ry Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.524717 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.974448 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 0.000000 1.026222 ) PseudoPot. # 1 for W read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/W_pbe_v1.2.uspp.F.UPF MD5 check sum: 9c083fa34c2a2ea0f02f1f893e16e1c8 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 923 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.350 1.350 1.350 1.350 1.350 1.350 1.350 PseudoPot. # 2 for C read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/C.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 5d2aebdfa2cae82b50a7e79e9516da0f Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.1 Shape of augmentation charge: PSQ Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential W 14.00 183.84000 W ( 1.00) C 4.00 12.01100 C ( 1.00) 12 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 W tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 C tau( 2) = ( 0.5000000 0.2886751 0.4872239 ) number of k points= 8800 Methfessel-Paxton smearing, width (Ry)= 0.0019 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 22151 G-vectors FFT dimensions: ( 40, 40, 36) Smooth grid: 7807 G-vectors FFT dimensions: ( 27, 27, 25) Estimated max dynamical RAM per process > 16.55 MB Estimated total dynamical RAM > 397.22 MB The potential is recalculated from file : ./_ph0/WC.save/charge-density negative rho (up, down): 6.721E-02 0.000E+00 Starting wfcs are 17 atomic wfcs Checking if some PAW data can be deallocated... Band Structure Calculation Davidson diagonalization with overlap ethr = 5.56E-11, avg # of iterations = 12.6 total cpu time spent up to now is 2406.1 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 20.2697 ev Writing output data file ./_ph0/WC.save/ default bravais-lattice index = 0 lattice parameter (alat) = 5.5247 a.u. unit-cell volume = 142.3047 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 55.0000 Ry charge density cut-off = 440.0000 Ry convergence threshold = 5.0E-15 beta = 0.7000 number of iterations used = 4 Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.52472 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.0000 0.0000 0.0000 ) a(2) = ( -0.5000 0.8660 0.0000 ) a(3) = ( 0.0000 0.0000 0.9744 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.0000 0.5774 0.0000 ) b(2) = ( 0.0000 1.1547 0.0000 ) b(3) = ( 0.0000 0.0000 1.0262 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 W 183.8400 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 C 12.0110 tau( 2) = ( 0.50000 0.28868 0.48722 ) Computing dynamical matrix for q = ( 0.2857143 0.4948717 0.0000000 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 340.1833 ( 7385 G-vectors) FFT grid: ( 40, 40, 36) G cutoff = 170.0917 ( 2602 G-vectors) smooth grid: ( 27, 27, 25) number of k points= 8800 Methfessel-Paxton smearing, width (Ry)= 0.0019 PseudoPot. # 1 for W read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/W_pbe_v1.2.uspp.F.UPF MD5 check sum: 9c083fa34c2a2ea0f02f1f893e16e1c8 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 923 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.350 1.350 1.350 1.350 1.350 1.350 1.350 PseudoPot. # 2 for C read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/C.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 5d2aebdfa2cae82b50a7e79e9516da0f Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.1 Shape of augmentation charge: PSQ Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients Mode symmetry, C_s (m) point group: Atomic displacements: There are 6 irreducible representations Representation 1 1 modes - To be done Representation 2 1 modes - To be done Representation 3 1 modes - To be done Representation 4 1 modes - To be done Representation 5 1 modes - To be done Representation 6 1 modes - To be done Alpha used in Ewald sum = 2.8000 negative rho (up, down): 6.721E-02 0.000E+00 PHONON : 19h32m CPU 20h47m WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 74883.8 secs av.it.: 7.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.927E-05 iter # 2 total cpu time : 74914.1 secs av.it.: 13.9 thresh= 5.410E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.155E-04 iter # 3 total cpu time : 74940.0 secs av.it.: 12.0 thresh= 1.468E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.371E-06 iter # 4 total cpu time : 74964.6 secs av.it.: 12.3 thresh= 2.524E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.307E-07 iter # 5 total cpu time : 74992.1 secs av.it.: 13.1 thresh= 5.750E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.501E-08 iter # 6 total cpu time : 75019.4 secs av.it.: 13.0 thresh= 2.121E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.746E-09 iter # 7 total cpu time : 75046.2 secs av.it.: 13.0 thresh= 4.178E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.920E-10 iter # 8 total cpu time : 75072.5 secs av.it.: 12.8 thresh= 1.386E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.154E-12 iter # 9 total cpu time : 75101.4 secs av.it.: 13.6 thresh= 2.481E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.526E-11 iter # 10 total cpu time : 75127.5 secs av.it.: 12.0 thresh= 5.026E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.088E-14 iter # 11 total cpu time : 75154.7 secs av.it.: 13.5 thresh= 2.256E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.395E-14 iter # 12 total cpu time : 75183.2 secs av.it.: 13.5 thresh= 1.181E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.300E-14 iter # 13 total cpu time : 75208.5 secs av.it.: 12.4 thresh= 1.140E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.267E-15 iter # 14 total cpu time : 75235.2 secs av.it.: 13.1 thresh= 7.257E-09 alpha_mix = 0.700 |ddv_scf|^2 = 5.993E-15 iter # 15 total cpu time : 75260.5 secs av.it.: 12.2 thresh= 7.742E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.999E-16 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 75283.9 secs av.it.: 10.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.715E-04 iter # 2 total cpu time : 75313.4 secs av.it.: 13.9 thresh= 2.391E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.836E-03 iter # 3 total cpu time : 75339.2 secs av.it.: 12.2 thresh= 5.325E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.427E-04 iter # 4 total cpu time : 75364.6 secs av.it.: 12.3 thresh= 1.195E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.148E-06 iter # 5 total cpu time : 75390.5 secs av.it.: 12.9 thresh= 2.480E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.456E-08 iter # 6 total cpu time : 75419.6 secs av.it.: 13.7 thresh= 2.541E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.412E-09 iter # 7 total cpu time : 75448.4 secs av.it.: 13.4 thresh= 7.356E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.039E-10 iter # 8 total cpu time : 75477.5 secs av.it.: 14.1 thresh= 1.019E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.126E-11 iter # 9 total cpu time : 75504.4 secs av.it.: 13.3 thresh= 3.356E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.672E-12 iter # 10 total cpu time : 75529.8 secs av.it.: 12.7 thresh= 1.916E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.329E-13 iter # 11 total cpu time : 75557.0 secs av.it.: 13.0 thresh= 8.561E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.680E-13 iter # 12 total cpu time : 75583.4 secs av.it.: 12.2 thresh= 8.173E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.236E-14 iter # 13 total cpu time : 75610.5 secs av.it.: 13.3 thresh= 1.799E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.969E-15 iter # 14 total cpu time : 75637.6 secs av.it.: 13.5 thresh= 8.348E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.608E-15 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 75661.9 secs av.it.: 9.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.179E-04 iter # 2 total cpu time : 75696.2 secs av.it.: 14.0 thresh= 1.783E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.138E-03 iter # 3 total cpu time : 75721.7 secs av.it.: 12.3 thresh= 3.373E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.227E-04 iter # 4 total cpu time : 75748.2 secs av.it.: 12.3 thresh= 1.108E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.693E-06 iter # 5 total cpu time : 75773.5 secs av.it.: 12.7 thresh= 2.386E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.539E-08 iter # 6 total cpu time : 75801.4 secs av.it.: 13.8 thresh= 1.881E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.996E-09 iter # 7 total cpu time : 75829.1 secs av.it.: 13.6 thresh= 6.322E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.775E-11 iter # 8 total cpu time : 75858.0 secs av.it.: 14.2 thresh= 8.231E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.890E-12 iter # 9 total cpu time : 75885.9 secs av.it.: 13.7 thresh= 1.972E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.720E-12 iter # 10 total cpu time : 75912.5 secs av.it.: 12.6 thresh= 1.929E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.385E-13 iter # 11 total cpu time : 75939.2 secs av.it.: 12.5 thresh= 8.594E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.104E-14 iter # 12 total cpu time : 75966.2 secs av.it.: 13.4 thresh= 2.665E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.444E-13 iter # 13 total cpu time : 75992.3 secs av.it.: 12.2 thresh= 3.800E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.154E-15 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 76011.8 secs av.it.: 7.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 8.181E-05 iter # 2 total cpu time : 76041.2 secs av.it.: 13.8 thresh= 9.045E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.796E-04 iter # 3 total cpu time : 76065.4 secs av.it.: 11.9 thresh= 2.607E-03 alpha_mix = 0.700 |ddv_scf|^2 = 7.038E-06 iter # 4 total cpu time : 76091.2 secs av.it.: 12.7 thresh= 2.653E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.237E-08 iter # 5 total cpu time : 76118.5 secs av.it.: 13.5 thresh= 2.497E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.176E-08 iter # 6 total cpu time : 76149.3 secs av.it.: 12.5 thresh= 1.782E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.292E-09 iter # 7 total cpu time : 76175.5 secs av.it.: 13.0 thresh= 3.595E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.009E-10 iter # 8 total cpu time : 76202.6 secs av.it.: 13.2 thresh= 1.004E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.566E-12 iter # 9 total cpu time : 76241.9 secs av.it.: 13.7 thresh= 1.888E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.108E-12 iter # 10 total cpu time : 76267.8 secs av.it.: 12.3 thresh= 2.666E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.014E-12 iter # 11 total cpu time : 76294.3 secs av.it.: 12.6 thresh= 1.007E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.563E-14 iter # 12 total cpu time : 76320.7 secs av.it.: 13.1 thresh= 2.750E-08 alpha_mix = 0.700 |ddv_scf|^2 = 9.264E-15 iter # 13 total cpu time : 76347.4 secs av.it.: 13.0 thresh= 9.625E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.360E-15 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 76368.8 secs av.it.: 8.5 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.422E-05 iter # 2 total cpu time : 76397.0 secs av.it.: 13.2 thresh= 3.771E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.116E-07 iter # 3 total cpu time : 76424.8 secs av.it.: 13.6 thresh= 6.416E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.361E-09 iter # 4 total cpu time : 76452.0 secs av.it.: 13.6 thresh= 7.322E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.623E-11 iter # 5 total cpu time : 76479.9 secs av.it.: 13.6 thresh= 6.799E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.451E-12 iter # 6 total cpu time : 76506.4 secs av.it.: 13.3 thresh= 1.204E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.786E-14 iter # 7 total cpu time : 76531.5 secs av.it.: 12.3 thresh= 1.669E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.540E-15 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 76548.1 secs av.it.: 6.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.562E-06 iter # 2 total cpu time : 76576.9 secs av.it.: 12.9 thresh= 1.250E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.907E-08 iter # 3 total cpu time : 76603.4 secs av.it.: 13.2 thresh= 2.215E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.394E-09 iter # 4 total cpu time : 76627.8 secs av.it.: 11.9 thresh= 4.893E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.070E-11 iter # 5 total cpu time : 76653.9 secs av.it.: 13.0 thresh= 5.541E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.860E-12 iter # 6 total cpu time : 76678.4 secs av.it.: 12.0 thresh= 1.364E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.688E-15 iter # 7 total cpu time : 76704.4 secs av.it.: 13.0 thresh= 8.768E-09 alpha_mix = 0.700 |ddv_scf|^2 = 4.130E-17 End of self-consistent calculation Convergence has been achieved Number of q in the star = 6 List of q in the star: 1 0.285714286 0.494871659 0.000000000 2 -0.285714286 0.494871659 0.000000000 3 0.285714286 -0.494871659 0.000000000 4 -0.571428571 -0.000000000 0.000000000 5 0.571428571 0.000000000 0.000000000 6 -0.285714286 -0.494871659 0.000000000 Diagonalizing the dynamical matrix q = ( 0.285714286 0.494871659 0.000000000 ) ************************************************************************** freq ( 1) = 5.701515 [THz] = 190.182078 [cm-1] freq ( 2) = 6.343426 [THz] = 211.593901 [cm-1] freq ( 3) = 7.326431 [THz] = 244.383437 [cm-1] freq ( 4) = 18.027905 [THz] = 601.346183 [cm-1] freq ( 5) = 18.845357 [THz] = 628.613452 [cm-1] freq ( 6) = 19.907696 [THz] = 664.049262 [cm-1] ************************************************************************** Mode symmetry, C_s (m) point group: freq ( 1- 1) = 190.2 [cm-1] --> A'' freq ( 2- 2) = 211.6 [cm-1] --> A' freq ( 3- 3) = 244.4 [cm-1] --> A' freq ( 4- 4) = 601.3 [cm-1] --> A' freq ( 5- 5) = 628.6 [cm-1] --> A'' freq ( 6- 6) = 664.0 [cm-1] --> A' Calculation of q = 0.2857143 0.4948717 0.1282778 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 308 153 54 7382 2602 574 Max 309 156 55 7385 2603 577 Sum 925 463 163 22151 7807 1725 Using Slab Decomposition Title: default bravais-lattice index = 0 lattice parameter (alat) = 5.5247 a.u. unit-cell volume = 142.3047 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 13 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 440.0000 Ry Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.524717 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.974448 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 0.000000 1.026222 ) PseudoPot. # 1 for W read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/W_pbe_v1.2.uspp.F.UPF MD5 check sum: 9c083fa34c2a2ea0f02f1f893e16e1c8 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 923 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.350 1.350 1.350 1.350 1.350 1.350 1.350 PseudoPot. # 2 for C read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/C.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 5d2aebdfa2cae82b50a7e79e9516da0f Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.1 Shape of augmentation charge: PSQ Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential W 14.00 183.84000 W ( 1.00) C 4.00 12.01100 C ( 1.00) 12 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 W tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 C tau( 2) = ( 0.5000000 0.2886751 0.4872239 ) number of k points= 16800 Methfessel-Paxton smearing, width (Ry)= 0.0019 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 22151 G-vectors FFT dimensions: ( 40, 40, 36) Smooth grid: 7807 G-vectors FFT dimensions: ( 27, 27, 25) Estimated max dynamical RAM per process > 16.56 MB Estimated total dynamical RAM > 397.41 MB The potential is recalculated from file : ./_ph0/WC.save/charge-density negative rho (up, down): 6.721E-02 0.000E+00 Starting wfcs are 17 atomic wfcs Checking if some PAW data can be deallocated... Band Structure Calculation Davidson diagonalization with overlap ethr = 5.56E-11, avg # of iterations = 12.7 total cpu time spent up to now is 2526.8 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 20.2697 ev Writing output data file ./_ph0/WC.save/ default bravais-lattice index = 0 lattice parameter (alat) = 5.5247 a.u. unit-cell volume = 142.3047 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 55.0000 Ry charge density cut-off = 440.0000 Ry convergence threshold = 5.0E-15 beta = 0.7000 number of iterations used = 4 Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.52472 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.0000 0.0000 0.0000 ) a(2) = ( -0.5000 0.8660 0.0000 ) a(3) = ( 0.0000 0.0000 0.9744 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.0000 0.5774 0.0000 ) b(2) = ( 0.0000 1.1547 0.0000 ) b(3) = ( 0.0000 0.0000 1.0262 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 W 183.8400 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 C 12.0110 tau( 2) = ( 0.50000 0.28868 0.48722 ) Computing dynamical matrix for q = ( 0.2857143 0.4948717 0.1282778 ) No symmetry! G cutoff = 340.1833 ( 7385 G-vectors) FFT grid: ( 40, 40, 36) G cutoff = 170.0917 ( 2602 G-vectors) smooth grid: ( 27, 27, 25) number of k points= 16800 Methfessel-Paxton smearing, width (Ry)= 0.0019 PseudoPot. # 1 for W read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/W_pbe_v1.2.uspp.F.UPF MD5 check sum: 9c083fa34c2a2ea0f02f1f893e16e1c8 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 923 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.350 1.350 1.350 1.350 1.350 1.350 1.350 PseudoPot. # 2 for C read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/C.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 5d2aebdfa2cae82b50a7e79e9516da0f Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.1 Shape of augmentation charge: PSQ Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients Mode symmetry, C_1 (1) point group: Atomic displacements: There are 6 irreducible representations Representation 1 1 modes - To be done Representation 2 1 modes - To be done Representation 3 1 modes - To be done Representation 4 1 modes - To be done Representation 5 1 modes - To be done Representation 6 1 modes - To be done Alpha used in Ewald sum = 2.8000 negative rho (up, down): 6.721E-02 0.000E+00 PHONON : 20h 3m CPU 21h20m WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 76890.8 secs av.it.: 9.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.377E-05 iter # 2 total cpu time : 76952.4 secs av.it.: 14.5 thresh= 7.333E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.380E-04 iter # 3 total cpu time : 77003.9 secs av.it.: 12.5 thresh= 1.543E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.885E-05 iter # 4 total cpu time : 77057.9 secs av.it.: 13.1 thresh= 4.341E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.457E-07 iter # 5 total cpu time : 77109.9 secs av.it.: 13.4 thresh= 9.196E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.076E-08 iter # 6 total cpu time : 77165.5 secs av.it.: 13.3 thresh= 2.842E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.981E-09 iter # 7 total cpu time : 77222.0 secs av.it.: 13.5 thresh= 7.058E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.489E-11 iter # 8 total cpu time : 77278.8 secs av.it.: 14.4 thresh= 8.055E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.954E-12 iter # 9 total cpu time : 77345.8 secs av.it.: 14.5 thresh= 1.989E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.721E-12 iter # 10 total cpu time : 77399.1 secs av.it.: 13.4 thresh= 1.650E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.435E-13 iter # 11 total cpu time : 77454.1 secs av.it.: 13.6 thresh= 8.623E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.045E-12 iter # 12 total cpu time : 77502.2 secs av.it.: 12.4 thresh= 1.022E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.171E-14 iter # 13 total cpu time : 77557.3 secs av.it.: 13.8 thresh= 1.082E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.251E-15 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 77592.8 secs av.it.: 7.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.706E-05 iter # 2 total cpu time : 77654.1 secs av.it.: 14.3 thresh= 4.130E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.661E-05 iter # 3 total cpu time : 77705.0 secs av.it.: 12.5 thresh= 9.306E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.790E-06 iter # 4 total cpu time : 77757.2 secs av.it.: 12.5 thresh= 2.606E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.486E-07 iter # 5 total cpu time : 77812.8 secs av.it.: 13.5 thresh= 4.986E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.293E-08 iter # 6 total cpu time : 77864.5 secs av.it.: 13.3 thresh= 1.815E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.151E-09 iter # 7 total cpu time : 77919.4 secs av.it.: 13.6 thresh= 3.392E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.102E-10 iter # 8 total cpu time : 77974.8 secs av.it.: 13.7 thresh= 1.050E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.801E-12 iter # 9 total cpu time : 78029.3 secs av.it.: 14.0 thresh= 2.793E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.349E-11 iter # 10 total cpu time : 78078.5 secs av.it.: 12.6 thresh= 3.673E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.146E-12 iter # 11 total cpu time : 78134.0 secs av.it.: 13.3 thresh= 1.070E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.555E-13 iter # 12 total cpu time : 78189.5 secs av.it.: 13.4 thresh= 3.944E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.802E-14 iter # 13 total cpu time : 78244.1 secs av.it.: 13.6 thresh= 1.342E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.066E-15 iter # 14 total cpu time : 78300.3 secs av.it.: 13.5 thresh= 8.981E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.781E-15 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 78340.4 secs av.it.: 6.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.651E-05 iter # 2 total cpu time : 78396.1 secs av.it.: 14.2 thresh= 4.063E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.323E-04 iter # 3 total cpu time : 78446.3 secs av.it.: 12.3 thresh= 1.150E-03 alpha_mix = 0.700 |ddv_scf|^2 = 9.732E-07 iter # 4 total cpu time : 78497.4 secs av.it.: 13.2 thresh= 9.865E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.889E-08 iter # 5 total cpu time : 78551.1 secs av.it.: 13.6 thresh= 1.972E-05 alpha_mix = 0.700 |ddv_scf|^2 = 7.644E-09 iter # 6 total cpu time : 78604.9 secs av.it.: 13.6 thresh= 8.743E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.046E-09 iter # 7 total cpu time : 78657.8 secs av.it.: 13.3 thresh= 5.519E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.017E-10 iter # 8 total cpu time : 78710.3 secs av.it.: 13.6 thresh= 1.009E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.672E-12 iter # 9 total cpu time : 78766.6 secs av.it.: 14.1 thresh= 2.770E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.077E-11 iter # 10 total cpu time : 78818.1 secs av.it.: 12.6 thresh= 3.282E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.321E-13 iter # 11 total cpu time : 78873.1 secs av.it.: 13.8 thresh= 3.634E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.588E-14 iter # 12 total cpu time : 78925.0 secs av.it.: 13.5 thresh= 2.364E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.182E-14 iter # 13 total cpu time : 78978.5 secs av.it.: 13.1 thresh= 1.784E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.523E-14 iter # 14 total cpu time : 79032.7 secs av.it.: 12.7 thresh= 1.234E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.200E-15 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 79084.2 secs av.it.: 10.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.738E-04 iter # 2 total cpu time : 79141.8 secs av.it.: 14.2 thresh= 2.177E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.059E-03 iter # 3 total cpu time : 79191.1 secs av.it.: 12.5 thresh= 4.537E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.167E-04 iter # 4 total cpu time : 79244.6 secs av.it.: 12.7 thresh= 1.080E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.409E-06 iter # 5 total cpu time : 79298.8 secs av.it.: 13.2 thresh= 2.326E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.376E-08 iter # 6 total cpu time : 79354.5 secs av.it.: 13.9 thresh= 2.319E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.160E-09 iter # 7 total cpu time : 79407.9 secs av.it.: 13.8 thresh= 6.450E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.168E-10 iter # 8 total cpu time : 79467.4 secs av.it.: 14.3 thresh= 1.081E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.608E-11 iter # 9 total cpu time : 79522.0 secs av.it.: 13.5 thresh= 5.107E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.638E-12 iter # 10 total cpu time : 79576.1 secs av.it.: 13.1 thresh= 2.939E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.838E-12 iter # 11 total cpu time : 79628.7 secs av.it.: 13.2 thresh= 1.685E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.739E-13 iter # 12 total cpu time : 79681.1 secs av.it.: 13.1 thresh= 9.348E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.350E-13 iter # 13 total cpu time : 79738.3 secs av.it.: 13.4 thresh= 3.674E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.322E-14 iter # 14 total cpu time : 79791.9 secs av.it.: 13.2 thresh= 1.524E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.335E-15 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 79844.8 secs av.it.: 10.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.761E-04 iter # 2 total cpu time : 79901.4 secs av.it.: 14.3 thresh= 1.662E-03 alpha_mix = 0.700 |ddv_scf|^2 = 9.529E-04 iter # 3 total cpu time : 79951.9 secs av.it.: 12.7 thresh= 3.087E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.018E-04 iter # 4 total cpu time : 80003.9 secs av.it.: 12.7 thresh= 1.009E-03 alpha_mix = 0.700 |ddv_scf|^2 = 4.356E-06 iter # 5 total cpu time : 80056.5 secs av.it.: 13.1 thresh= 2.087E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.620E-08 iter # 6 total cpu time : 80111.3 secs av.it.: 13.9 thresh= 2.149E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.253E-09 iter # 7 total cpu time : 80166.7 secs av.it.: 13.8 thresh= 5.704E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.751E-11 iter # 8 total cpu time : 80221.9 secs av.it.: 14.6 thresh= 8.217E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.116E-11 iter # 9 total cpu time : 80277.7 secs av.it.: 13.9 thresh= 3.341E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.600E-11 iter # 10 total cpu time : 80331.1 secs av.it.: 12.9 thresh= 4.000E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.855E-12 iter # 11 total cpu time : 80386.6 secs av.it.: 13.4 thresh= 1.362E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.358E-13 iter # 12 total cpu time : 80463.7 secs av.it.: 13.3 thresh= 4.856E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.193E-14 iter # 13 total cpu time : 80526.3 secs av.it.: 13.5 thresh= 2.862E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.083E-14 iter # 14 total cpu time : 80596.0 secs av.it.: 12.8 thresh= 2.021E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.397E-15 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 80638.6 secs av.it.: 7.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.345E-05 iter # 2 total cpu time : 80700.7 secs av.it.: 14.1 thresh= 7.965E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.711E-04 iter # 3 total cpu time : 80760.1 secs av.it.: 12.3 thresh= 2.171E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.474E-06 iter # 4 total cpu time : 80827.7 secs av.it.: 13.1 thresh= 2.544E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.382E-08 iter # 5 total cpu time : 80890.4 secs av.it.: 13.8 thresh= 2.093E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.924E-08 iter # 6 total cpu time : 80958.5 secs av.it.: 13.1 thresh= 1.387E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.782E-09 iter # 7 total cpu time : 81019.9 secs av.it.: 13.4 thresh= 4.221E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.748E-11 iter # 8 total cpu time : 81084.7 secs av.it.: 13.6 thresh= 8.802E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.063E-12 iter # 9 total cpu time : 81147.3 secs av.it.: 13.9 thresh= 2.658E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.033E-12 iter # 10 total cpu time : 81215.7 secs av.it.: 13.2 thresh= 3.005E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.874E-12 iter # 11 total cpu time : 81280.5 secs av.it.: 13.3 thresh= 1.369E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.111E-12 iter # 12 total cpu time : 81334.2 secs av.it.: 12.5 thresh= 1.054E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.813E-14 iter # 13 total cpu time : 81405.2 secs av.it.: 13.5 thresh= 1.677E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.344E-15 iter # 14 total cpu time : 81468.2 secs av.it.: 13.6 thresh= 9.135E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.027E-15 End of self-consistent calculation Convergence has been achieved Number of q in the star = 12 List of q in the star: 1 0.285714286 0.494871659 0.128277788 2 0.285714286 0.494871659 -0.128277788 3 -0.285714286 0.494871659 0.128277788 4 -0.285714286 0.494871659 -0.128277788 5 0.285714286 -0.494871659 0.128277788 6 -0.571428571 -0.000000000 0.128277788 7 0.571428571 0.000000000 0.128277788 8 -0.285714286 -0.494871659 0.128277788 9 0.285714286 -0.494871659 -0.128277788 10 -0.571428571 -0.000000000 -0.128277788 11 -0.285714286 -0.494871659 -0.128277788 12 0.571428571 0.000000000 -0.128277788 Diagonalizing the dynamical matrix q = ( 0.285714286 0.494871659 0.128277788 ) ************************************************************************** freq ( 1) = 5.973521 [THz] = 199.255222 [cm-1] freq ( 2) = 6.335900 [THz] = 211.342861 [cm-1] freq ( 3) = 7.210477 [THz] = 240.515609 [cm-1] freq ( 4) = 18.372340 [THz] = 612.835282 [cm-1] freq ( 5) = 19.000040 [THz] = 633.773129 [cm-1] freq ( 6) = 19.736641 [THz] = 658.343489 [cm-1] ************************************************************************** Mode symmetry, C_1 (1) point group: freq ( 1- 1) = 199.3 [cm-1] --> A freq ( 2- 2) = 211.3 [cm-1] --> A freq ( 3- 3) = 240.5 [cm-1] --> A freq ( 4- 4) = 612.8 [cm-1] --> A freq ( 5- 5) = 633.8 [cm-1] --> A freq ( 6- 6) = 658.3 [cm-1] --> A Calculation of q = 0.2857143 0.4948717 0.2565556 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 308 153 54 7382 2602 578 Max 309 156 55 7385 2603 581 Sum 925 463 163 22151 7807 1737 Using Slab Decomposition Title: default bravais-lattice index = 0 lattice parameter (alat) = 5.5247 a.u. unit-cell volume = 142.3047 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 13 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 440.0000 Ry Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.524717 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.974448 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 0.000000 1.026222 ) PseudoPot. # 1 for W read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/W_pbe_v1.2.uspp.F.UPF MD5 check sum: 9c083fa34c2a2ea0f02f1f893e16e1c8 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 923 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.350 1.350 1.350 1.350 1.350 1.350 1.350 PseudoPot. # 2 for C read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/C.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 5d2aebdfa2cae82b50a7e79e9516da0f Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.1 Shape of augmentation charge: PSQ Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential W 14.00 183.84000 W ( 1.00) C 4.00 12.01100 C ( 1.00) 12 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 W tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 C tau( 2) = ( 0.5000000 0.2886751 0.4872239 ) number of k points= 16800 Methfessel-Paxton smearing, width (Ry)= 0.0019 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 22151 G-vectors FFT dimensions: ( 40, 40, 36) Smooth grid: 7807 G-vectors FFT dimensions: ( 27, 27, 25) Estimated max dynamical RAM per process > 16.57 MB Estimated total dynamical RAM > 397.77 MB The potential is recalculated from file : ./_ph0/WC.save/charge-density negative rho (up, down): 6.721E-02 0.000E+00 Starting wfcs are 17 atomic wfcs Checking if some PAW data can be deallocated... Band Structure Calculation Davidson diagonalization with overlap ethr = 5.56E-11, avg # of iterations = 12.7 total cpu time spent up to now is 2654.7 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 20.2697 ev Writing output data file ./_ph0/WC.save/ default bravais-lattice index = 0 lattice parameter (alat) = 5.5247 a.u. unit-cell volume = 142.3047 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 55.0000 Ry charge density cut-off = 440.0000 Ry convergence threshold = 5.0E-15 beta = 0.7000 number of iterations used = 4 Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.52472 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.0000 0.0000 0.0000 ) a(2) = ( -0.5000 0.8660 0.0000 ) a(3) = ( 0.0000 0.0000 0.9744 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.0000 0.5774 0.0000 ) b(2) = ( 0.0000 1.1547 0.0000 ) b(3) = ( 0.0000 0.0000 1.0262 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 W 183.8400 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 C 12.0110 tau( 2) = ( 0.50000 0.28868 0.48722 ) Computing dynamical matrix for q = ( 0.2857143 0.4948717 0.2565556 ) No symmetry! G cutoff = 340.1833 ( 7385 G-vectors) FFT grid: ( 40, 40, 36) G cutoff = 170.0917 ( 2602 G-vectors) smooth grid: ( 27, 27, 25) number of k points= 16800 Methfessel-Paxton smearing, width (Ry)= 0.0019 PseudoPot. # 1 for W read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/W_pbe_v1.2.uspp.F.UPF MD5 check sum: 9c083fa34c2a2ea0f02f1f893e16e1c8 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 923 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.350 1.350 1.350 1.350 1.350 1.350 1.350 PseudoPot. # 2 for C read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/C.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 5d2aebdfa2cae82b50a7e79e9516da0f Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.1 Shape of augmentation charge: PSQ Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients Mode symmetry, C_1 (1) point group: Atomic displacements: There are 6 irreducible representations Representation 1 1 modes - To be done Representation 2 1 modes - To be done Representation 3 1 modes - To be done Representation 4 1 modes - To be done Representation 5 1 modes - To be done Representation 6 1 modes - To be done Alpha used in Ewald sum = 2.8000 negative rho (up, down): 6.721E-02 0.000E+00 PHONON : 21h17m CPU 22h40m WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 81664.1 secs av.it.: 9.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.088E-04 iter # 2 total cpu time : 81731.6 secs av.it.: 14.4 thresh= 1.043E-03 alpha_mix = 0.700 |ddv_scf|^2 = 4.424E-04 iter # 3 total cpu time : 81786.1 secs av.it.: 12.7 thresh= 2.103E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.033E-05 iter # 4 total cpu time : 81840.7 secs av.it.: 13.1 thresh= 5.508E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.938E-07 iter # 5 total cpu time : 81899.0 secs av.it.: 13.6 thresh= 6.276E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.147E-08 iter # 6 total cpu time : 81956.2 secs av.it.: 13.4 thresh= 2.269E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.992E-09 iter # 7 total cpu time : 82013.5 secs av.it.: 13.8 thresh= 4.464E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.879E-11 iter # 8 total cpu time : 82071.0 secs av.it.: 14.2 thresh= 9.939E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.990E-12 iter # 9 total cpu time : 82134.6 secs av.it.: 14.4 thresh= 2.644E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.077E-12 iter # 10 total cpu time : 82192.0 secs av.it.: 13.5 thresh= 2.842E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.336E-12 iter # 11 total cpu time : 82258.9 secs av.it.: 13.3 thresh= 1.826E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.547E-13 iter # 12 total cpu time : 82313.7 secs av.it.: 13.5 thresh= 5.047E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.432E-14 iter # 13 total cpu time : 82379.0 secs av.it.: 13.7 thresh= 1.197E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.960E-15 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 82432.2 secs av.it.: 7.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.136E-05 iter # 2 total cpu time : 82493.4 secs av.it.: 14.4 thresh= 3.371E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.017E-05 iter # 3 total cpu time : 82549.4 secs av.it.: 13.3 thresh= 5.493E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.356E-06 iter # 4 total cpu time : 82600.5 secs av.it.: 12.7 thresh= 2.521E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.512E-07 iter # 5 total cpu time : 82656.6 secs av.it.: 13.6 thresh= 3.889E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.752E-08 iter # 6 total cpu time : 82713.0 secs av.it.: 13.5 thresh= 1.324E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.287E-10 iter # 7 total cpu time : 82771.4 secs av.it.: 13.8 thresh= 3.048E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.050E-10 iter # 8 total cpu time : 82828.0 secs av.it.: 13.7 thresh= 1.024E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.288E-12 iter # 9 total cpu time : 82885.9 secs av.it.: 14.1 thresh= 2.700E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.754E-12 iter # 10 total cpu time : 82942.1 secs av.it.: 13.2 thresh= 2.959E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.282E-12 iter # 11 total cpu time : 82998.7 secs av.it.: 13.5 thresh= 1.132E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.333E-13 iter # 12 total cpu time : 83052.6 secs av.it.: 13.1 thresh= 7.303E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.038E-14 iter # 13 total cpu time : 83111.2 secs av.it.: 13.6 thresh= 2.245E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.531E-14 iter # 14 total cpu time : 83168.7 secs av.it.: 13.6 thresh= 1.237E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.319E-15 iter # 15 total cpu time : 83223.0 secs av.it.: 13.0 thresh= 7.949E-09 alpha_mix = 0.700 |ddv_scf|^2 = 6.945E-16 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 83263.2 secs av.it.: 7.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.847E-05 iter # 2 total cpu time : 83338.6 secs av.it.: 14.3 thresh= 4.297E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.108E-04 iter # 3 total cpu time : 83396.2 secs av.it.: 12.6 thresh= 1.052E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.988E-06 iter # 4 total cpu time : 83454.7 secs av.it.: 13.3 thresh= 1.410E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.156E-07 iter # 5 total cpu time : 83506.7 secs av.it.: 13.4 thresh= 3.399E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.058E-08 iter # 6 total cpu time : 83566.4 secs av.it.: 13.7 thresh= 1.028E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.739E-10 iter # 7 total cpu time : 83626.4 secs av.it.: 13.8 thresh= 2.596E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.261E-10 iter # 8 total cpu time : 83701.7 secs av.it.: 13.7 thresh= 1.123E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.842E-12 iter # 9 total cpu time : 83764.2 secs av.it.: 14.0 thresh= 2.200E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.637E-12 iter # 10 total cpu time : 83821.0 secs av.it.: 13.0 thresh= 2.153E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.000E-13 iter # 11 total cpu time : 83879.5 secs av.it.: 14.0 thresh= 3.163E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.217E-14 iter # 12 total cpu time : 83934.4 secs av.it.: 13.6 thresh= 2.686E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.194E-14 iter # 13 total cpu time : 83987.2 secs av.it.: 13.1 thresh= 1.787E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.811E-15 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 84049.5 secs av.it.: 10.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 2.830E-04 iter # 2 total cpu time : 84107.6 secs av.it.: 14.4 thresh= 1.682E-03 alpha_mix = 0.700 |ddv_scf|^2 = 8.553E-04 iter # 3 total cpu time : 84176.2 secs av.it.: 12.9 thresh= 2.925E-03 alpha_mix = 0.700 |ddv_scf|^2 = 7.196E-05 iter # 4 total cpu time : 84228.6 secs av.it.: 12.9 thresh= 8.483E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.859E-06 iter # 5 total cpu time : 84291.1 secs av.it.: 13.3 thresh= 1.964E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.933E-08 iter # 6 total cpu time : 84348.8 secs av.it.: 14.0 thresh= 1.713E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.575E-09 iter # 7 total cpu time : 84410.9 secs av.it.: 14.0 thresh= 5.074E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.111E-10 iter # 8 total cpu time : 84469.1 secs av.it.: 14.4 thresh= 1.054E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.476E-11 iter # 9 total cpu time : 84527.1 secs av.it.: 13.6 thresh= 5.896E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.408E-11 iter # 10 total cpu time : 84586.2 secs av.it.: 13.4 thresh= 3.752E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.804E-12 iter # 11 total cpu time : 84646.2 secs av.it.: 13.6 thresh= 2.192E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.245E-12 iter # 12 total cpu time : 84704.5 secs av.it.: 13.4 thresh= 1.116E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.710E-14 iter # 13 total cpu time : 84767.9 secs av.it.: 13.9 thresh= 1.646E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.299E-14 iter # 14 total cpu time : 84829.7 secs av.it.: 13.2 thresh= 1.516E-08 alpha_mix = 0.700 |ddv_scf|^2 = 6.542E-15 iter # 15 total cpu time : 84886.8 secs av.it.: 13.4 thresh= 8.088E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.239E-16 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 84945.7 secs av.it.: 9.9 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.893E-04 iter # 2 total cpu time : 85005.4 secs av.it.: 14.4 thresh= 1.376E-03 alpha_mix = 0.700 |ddv_scf|^2 = 4.916E-04 iter # 3 total cpu time : 85059.8 secs av.it.: 13.1 thresh= 2.217E-03 alpha_mix = 0.700 |ddv_scf|^2 = 6.734E-05 iter # 4 total cpu time : 85117.8 secs av.it.: 12.9 thresh= 8.206E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.605E-06 iter # 5 total cpu time : 85169.0 secs av.it.: 13.3 thresh= 1.614E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.378E-08 iter # 6 total cpu time : 85225.8 secs av.it.: 13.9 thresh= 2.092E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.077E-09 iter # 7 total cpu time : 85283.0 secs av.it.: 14.0 thresh= 4.557E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.425E-11 iter # 8 total cpu time : 85342.9 secs av.it.: 14.5 thresh= 8.617E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.417E-11 iter # 9 total cpu time : 85400.6 secs av.it.: 14.1 thresh= 3.764E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.013E-11 iter # 10 total cpu time : 85460.2 secs av.it.: 13.2 thresh= 4.486E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.832E-12 iter # 11 total cpu time : 85516.5 secs av.it.: 13.6 thresh= 2.198E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.876E-13 iter # 12 total cpu time : 85575.4 secs av.it.: 13.5 thresh= 9.938E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.884E-14 iter # 13 total cpu time : 85635.5 secs av.it.: 14.0 thresh= 1.971E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.574E-14 iter # 14 total cpu time : 85700.7 secs av.it.: 12.8 thresh= 2.361E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.299E-15 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 85761.1 secs av.it.: 7.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.494E-05 iter # 2 total cpu time : 85821.4 secs av.it.: 14.2 thresh= 5.911E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.917E-04 iter # 3 total cpu time : 85914.9 secs av.it.: 12.6 thresh= 1.384E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.408E-06 iter # 4 total cpu time : 85972.2 secs av.it.: 13.3 thresh= 2.326E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.372E-08 iter # 5 total cpu time : 86062.0 secs av.it.: 13.9 thresh= 1.540E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.052E-08 iter # 6 total cpu time : 86133.0 secs av.it.: 13.6 thresh= 1.026E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.836E-09 iter # 7 total cpu time : 86198.0 secs av.it.: 13.7 thresh= 4.285E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.101E-10 iter # 8 total cpu time : 86254.6 secs av.it.: 13.7 thresh= 1.049E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.030E-12 iter # 9 total cpu time : 86341.5 secs av.it.: 14.2 thresh= 3.005E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.945E-11 iter # 10 total cpu time : 86411.3 secs av.it.: 13.0 thresh= 5.427E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.058E-12 iter # 11 total cpu time : 86483.4 secs av.it.: 13.4 thresh= 1.435E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.964E-14 iter # 12 total cpu time : 86552.4 secs av.it.: 13.9 thresh= 2.639E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.829E-14 iter # 13 total cpu time : 86612.1 secs av.it.: 13.6 thresh= 1.957E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.092E-15 iter # 14 total cpu time : 86681.4 secs av.it.: 13.7 thresh= 8.421E-09 alpha_mix = 0.700 |ddv_scf|^2 = 3.181E-16 End of self-consistent calculation Convergence has been achieved Number of q in the star = 12 List of q in the star: 1 0.285714286 0.494871659 0.256555576 2 0.285714286 0.494871659 -0.256555576 3 -0.285714286 0.494871659 0.256555576 4 -0.285714286 0.494871659 -0.256555576 5 0.285714286 -0.494871659 0.256555576 6 -0.571428571 -0.000000000 0.256555576 7 0.571428571 0.000000000 0.256555576 8 -0.285714286 -0.494871659 0.256555576 9 0.285714286 -0.494871659 -0.256555576 10 -0.571428571 -0.000000000 -0.256555576 11 -0.285714286 -0.494871659 -0.256555576 12 0.571428571 0.000000000 -0.256555576 Diagonalizing the dynamical matrix q = ( 0.285714286 0.494871659 0.256555576 ) ************************************************************************** freq ( 1) = 6.385425 [THz] = 212.994843 [cm-1] freq ( 2) = 6.527152 [THz] = 217.722344 [cm-1] freq ( 3) = 7.027501 [THz] = 234.412194 [cm-1] freq ( 4) = 18.768017 [THz] = 626.033648 [cm-1] freq ( 5) = 19.335346 [THz] = 644.957712 [cm-1] freq ( 6) = 19.507983 [THz] = 650.716285 [cm-1] ************************************************************************** Mode symmetry, C_1 (1) point group: freq ( 1- 1) = 213.0 [cm-1] --> A freq ( 2- 2) = 217.7 [cm-1] --> A freq ( 3- 3) = 234.4 [cm-1] --> A freq ( 4- 4) = 626.0 [cm-1] --> A freq ( 5- 5) = 645.0 [cm-1] --> A freq ( 6- 6) = 650.7 [cm-1] --> A Calculation of q = 0.2857143 0.4948717 0.3848334 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 308 153 55 7382 2602 601 Max 309 156 57 7385 2603 601 Sum 925 463 169 22151 7807 1803 Using Slab Decomposition Title: default bravais-lattice index = 0 lattice parameter (alat) = 5.5247 a.u. unit-cell volume = 142.3047 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 13 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 440.0000 Ry Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.524717 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.974448 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 0.000000 1.026222 ) PseudoPot. # 1 for W read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/W_pbe_v1.2.uspp.F.UPF MD5 check sum: 9c083fa34c2a2ea0f02f1f893e16e1c8 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 923 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.350 1.350 1.350 1.350 1.350 1.350 1.350 PseudoPot. # 2 for C read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/C.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 5d2aebdfa2cae82b50a7e79e9516da0f Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.1 Shape of augmentation charge: PSQ Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential W 14.00 183.84000 W ( 1.00) C 4.00 12.01100 C ( 1.00) 12 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 W tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 C tau( 2) = ( 0.5000000 0.2886751 0.4872239 ) number of k points= 16800 Methfessel-Paxton smearing, width (Ry)= 0.0019 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 22151 G-vectors FFT dimensions: ( 40, 40, 36) Smooth grid: 7807 G-vectors FFT dimensions: ( 27, 27, 25) Estimated max dynamical RAM per process > 16.60 MB Estimated total dynamical RAM > 398.43 MB The potential is recalculated from file : ./_ph0/WC.save/charge-density negative rho (up, down): 6.721E-02 0.000E+00 Starting wfcs are 17 atomic wfcs Checking if some PAW data can be deallocated... Band Structure Calculation Davidson diagonalization with overlap ethr = 5.56E-11, avg # of iterations = 12.7 total cpu time spent up to now is 2801.0 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 20.2697 ev Writing output data file ./_ph0/WC.save/ default bravais-lattice index = 0 lattice parameter (alat) = 5.5247 a.u. unit-cell volume = 142.3047 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 55.0000 Ry charge density cut-off = 440.0000 Ry convergence threshold = 5.0E-15 beta = 0.7000 number of iterations used = 4 Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.52472 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.0000 0.0000 0.0000 ) a(2) = ( -0.5000 0.8660 0.0000 ) a(3) = ( 0.0000 0.0000 0.9744 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.0000 0.5774 0.0000 ) b(2) = ( 0.0000 1.1547 0.0000 ) b(3) = ( 0.0000 0.0000 1.0262 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 W 183.8400 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 C 12.0110 tau( 2) = ( 0.50000 0.28868 0.48722 ) Computing dynamical matrix for q = ( 0.2857143 0.4948717 0.3848334 ) No symmetry! G cutoff = 340.1833 ( 7385 G-vectors) FFT grid: ( 40, 40, 36) G cutoff = 170.0917 ( 2602 G-vectors) smooth grid: ( 27, 27, 25) number of k points= 16800 Methfessel-Paxton smearing, width (Ry)= 0.0019 PseudoPot. # 1 for W read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/W_pbe_v1.2.uspp.F.UPF MD5 check sum: 9c083fa34c2a2ea0f02f1f893e16e1c8 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 923 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.350 1.350 1.350 1.350 1.350 1.350 1.350 PseudoPot. # 2 for C read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/C.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 5d2aebdfa2cae82b50a7e79e9516da0f Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.1 Shape of augmentation charge: PSQ Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients Mode symmetry, C_1 (1) point group: Atomic displacements: There are 6 irreducible representations Representation 1 1 modes - To be done Representation 2 1 modes - To be done Representation 3 1 modes - To be done Representation 4 1 modes - To be done Representation 5 1 modes - To be done Representation 6 1 modes - To be done Alpha used in Ewald sum = 2.8000 negative rho (up, down): 6.721E-02 0.000E+00 PHONON : 22h37m CPU 1d 0h 7m WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 86959.6 secs av.it.: 9.6 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.188E-04 iter # 2 total cpu time : 87062.9 secs av.it.: 14.4 thresh= 1.090E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.186E-04 iter # 3 total cpu time : 87156.4 secs av.it.: 13.4 thresh= 1.478E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.451E-05 iter # 4 total cpu time : 87287.2 secs av.it.: 12.9 thresh= 7.383E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.373E-07 iter # 5 total cpu time : 87391.2 secs av.it.: 13.4 thresh= 8.587E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.152E-08 iter # 6 total cpu time : 87525.6 secs av.it.: 13.8 thresh= 1.467E-05 alpha_mix = 0.700 |ddv_scf|^2 = 6.789E-10 iter # 7 total cpu time : 87679.5 secs av.it.: 14.2 thresh= 2.606E-06 alpha_mix = 0.700 |ddv_scf|^2 = 6.241E-11 iter # 8 total cpu time : 87824.4 secs av.it.: 14.3 thresh= 7.900E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.838E-12 iter # 9 total cpu time : 87939.0 secs av.it.: 14.3 thresh= 1.356E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.694E-12 iter # 10 total cpu time : 88040.1 secs av.it.: 13.6 thresh= 1.641E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.632E-12 iter # 11 total cpu time : 88118.1 secs av.it.: 13.1 thresh= 1.278E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.132E-13 iter # 12 total cpu time : 88219.4 secs av.it.: 13.6 thresh= 3.364E-08 alpha_mix = 0.700 |ddv_scf|^2 = 9.416E-15 iter # 13 total cpu time : 88329.0 secs av.it.: 13.7 thresh= 9.704E-09 alpha_mix = 0.700 |ddv_scf|^2 = 2.274E-15 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 88404.4 secs av.it.: 7.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.603E-06 iter # 2 total cpu time : 88521.6 secs av.it.: 14.2 thresh= 2.757E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.327E-06 iter # 3 total cpu time : 88608.6 secs av.it.: 13.8 thresh= 2.308E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.894E-06 iter # 4 total cpu time : 88704.5 secs av.it.: 12.8 thresh= 1.701E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.823E-08 iter # 5 total cpu time : 88766.3 secs av.it.: 13.8 thresh= 2.413E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.351E-08 iter # 6 total cpu time : 88832.0 secs av.it.: 13.4 thresh= 1.162E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.484E-10 iter # 7 total cpu time : 88893.8 secs av.it.: 13.9 thresh= 2.117E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.628E-11 iter # 8 total cpu time : 88952.3 secs av.it.: 14.0 thresh= 6.023E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.196E-12 iter # 9 total cpu time : 89014.7 secs av.it.: 14.2 thresh= 1.788E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.573E-12 iter # 10 total cpu time : 89073.5 secs av.it.: 13.8 thresh= 1.890E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.501E-12 iter # 11 total cpu time : 89134.9 secs av.it.: 12.9 thresh= 1.871E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.376E-14 iter # 12 total cpu time : 89200.7 secs av.it.: 13.7 thresh= 2.894E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.820E-14 iter # 13 total cpu time : 89255.9 secs av.it.: 13.6 thresh= 1.349E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.945E-15 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 89316.1 secs av.it.: 7.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.577E-05 iter # 2 total cpu time : 89375.5 secs av.it.: 14.3 thresh= 3.971E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.940E-05 iter # 3 total cpu time : 89435.8 secs av.it.: 13.0 thresh= 7.707E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.951E-06 iter # 4 total cpu time : 89496.6 secs av.it.: 13.2 thresh= 1.988E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.452E-08 iter # 5 total cpu time : 89558.7 secs av.it.: 13.5 thresh= 2.730E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.742E-09 iter # 6 total cpu time : 89618.6 secs av.it.: 13.6 thresh= 9.870E-06 alpha_mix = 0.700 |ddv_scf|^2 = 4.308E-10 iter # 7 total cpu time : 89677.3 secs av.it.: 13.9 thresh= 2.076E-06 alpha_mix = 0.700 |ddv_scf|^2 = 5.919E-11 iter # 8 total cpu time : 89738.6 secs av.it.: 13.6 thresh= 7.693E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.743E-12 iter # 9 total cpu time : 89814.8 secs av.it.: 13.9 thresh= 2.396E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.136E-11 iter # 10 total cpu time : 89874.0 secs av.it.: 13.1 thresh= 3.370E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.260E-13 iter # 11 total cpu time : 89931.2 secs av.it.: 13.6 thresh= 8.521E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.064E-13 iter # 12 total cpu time : 90001.7 secs av.it.: 13.7 thresh= 3.262E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.611E-14 iter # 13 total cpu time : 90069.9 secs av.it.: 13.6 thresh= 1.269E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.586E-16 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 90175.3 secs av.it.: 9.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.512E-04 iter # 2 total cpu time : 90260.1 secs av.it.: 14.4 thresh= 1.229E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.571E-04 iter # 3 total cpu time : 90363.4 secs av.it.: 13.5 thresh= 1.604E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.086E-05 iter # 4 total cpu time : 90447.8 secs av.it.: 12.9 thresh= 7.132E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.755E-06 iter # 5 total cpu time : 90555.6 secs av.it.: 13.4 thresh= 1.325E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.881E-08 iter # 6 total cpu time : 90674.1 secs av.it.: 14.1 thresh= 1.372E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.392E-10 iter # 7 total cpu time : 90778.4 secs av.it.: 14.3 thresh= 2.897E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.514E-11 iter # 8 total cpu time : 90873.2 secs av.it.: 14.3 thresh= 9.227E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.631E-12 iter # 9 total cpu time : 90940.6 secs av.it.: 14.1 thresh= 2.938E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.039E-11 iter # 10 total cpu time : 91027.5 secs av.it.: 13.5 thresh= 3.224E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.342E-12 iter # 11 total cpu time : 91128.9 secs av.it.: 13.5 thresh= 2.084E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.170E-13 iter # 12 total cpu time : 91202.6 secs av.it.: 13.5 thresh= 7.855E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.026E-14 iter # 13 total cpu time : 91265.3 secs av.it.: 14.1 thresh= 1.423E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.145E-14 iter # 14 total cpu time : 91329.2 secs av.it.: 13.1 thresh= 1.464E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.478E-15 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 91398.2 secs av.it.: 9.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.119E-04 iter # 2 total cpu time : 91472.3 secs av.it.: 14.4 thresh= 1.058E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.659E-04 iter # 3 total cpu time : 91543.9 secs av.it.: 13.6 thresh= 1.288E-03 alpha_mix = 0.700 |ddv_scf|^2 = 4.414E-05 iter # 4 total cpu time : 91613.4 secs av.it.: 12.9 thresh= 6.644E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.262E-06 iter # 5 total cpu time : 91684.6 secs av.it.: 13.5 thresh= 1.123E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.034E-08 iter # 6 total cpu time : 91754.8 secs av.it.: 13.9 thresh= 1.742E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.082E-09 iter # 7 total cpu time : 91831.5 secs av.it.: 14.2 thresh= 3.290E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.244E-11 iter # 8 total cpu time : 91908.9 secs av.it.: 14.4 thresh= 9.080E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.256E-12 iter # 9 total cpu time : 91984.1 secs av.it.: 14.3 thresh= 2.694E-07 alpha_mix = 0.700 |ddv_scf|^2 = 9.526E-12 iter # 10 total cpu time : 92051.6 secs av.it.: 13.6 thresh= 3.086E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.037E-12 iter # 11 total cpu time : 92122.5 secs av.it.: 13.3 thresh= 2.457E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.600E-13 iter # 12 total cpu time : 92193.9 secs av.it.: 13.4 thresh= 8.124E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.359E-14 iter # 13 total cpu time : 92267.7 secs av.it.: 13.9 thresh= 1.536E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.754E-15 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 92356.3 secs av.it.: 7.0 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.526E-05 iter # 2 total cpu time : 92434.0 secs av.it.: 14.2 thresh= 3.906E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.010E-05 iter # 3 total cpu time : 92497.5 secs av.it.: 13.2 thresh= 6.332E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.011E-06 iter # 4 total cpu time : 92555.1 secs av.it.: 13.1 thresh= 2.452E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.917E-08 iter # 5 total cpu time : 92615.8 secs av.it.: 13.9 thresh= 1.979E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.337E-08 iter # 6 total cpu time : 92674.7 secs av.it.: 13.4 thresh= 1.156E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.271E-10 iter # 7 total cpu time : 92735.9 secs av.it.: 13.9 thresh= 1.809E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.988E-11 iter # 8 total cpu time : 92795.9 secs av.it.: 13.9 thresh= 5.467E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.410E-12 iter # 9 total cpu time : 92856.7 secs av.it.: 14.0 thresh= 1.847E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.674E-12 iter # 10 total cpu time : 92918.0 secs av.it.: 13.6 thresh= 1.917E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.166E-12 iter # 11 total cpu time : 92975.3 secs av.it.: 13.3 thresh= 1.472E-07 alpha_mix = 0.700 |ddv_scf|^2 = 7.314E-14 iter # 12 total cpu time : 93033.6 secs av.it.: 13.7 thresh= 2.704E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.420E-14 iter # 13 total cpu time : 93092.5 secs av.it.: 13.6 thresh= 1.192E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.045E-15 End of self-consistent calculation Convergence has been achieved Number of q in the star = 12 List of q in the star: 1 0.285714286 0.494871659 0.384833363 2 0.285714286 0.494871659 -0.384833363 3 -0.285714286 0.494871659 0.384833363 4 -0.285714286 0.494871659 -0.384833363 5 0.285714286 -0.494871659 0.384833363 6 -0.571428571 -0.000000000 0.384833363 7 0.571428571 0.000000000 0.384833363 8 -0.285714286 -0.494871659 0.384833363 9 0.285714286 -0.494871659 -0.384833363 10 -0.571428571 -0.000000000 -0.384833363 11 -0.285714286 -0.494871659 -0.384833363 12 0.571428571 0.000000000 -0.384833363 Diagonalizing the dynamical matrix q = ( 0.285714286 0.494871659 0.384833363 ) ************************************************************************** freq ( 1) = 6.475203 [THz] = 215.989539 [cm-1] freq ( 2) = 6.701473 [THz] = 223.537083 [cm-1] freq ( 3) = 7.074335 [THz] = 235.974424 [cm-1] freq ( 4) = 18.904510 [THz] = 630.586563 [cm-1] freq ( 5) = 19.498678 [THz] = 650.405890 [cm-1] freq ( 6) = 19.740588 [THz] = 658.475125 [cm-1] ************************************************************************** Mode symmetry, C_1 (1) point group: freq ( 1- 1) = 216.0 [cm-1] --> A freq ( 2- 2) = 223.5 [cm-1] --> A freq ( 3- 3) = 236.0 [cm-1] --> A freq ( 4- 4) = 630.6 [cm-1] --> A freq ( 5- 5) = 650.4 [cm-1] --> A freq ( 6- 6) = 658.5 [cm-1] --> A Calculation of q = 0.2857143 0.4948717 -0.5131112 Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 308 153 54 7382 2602 574 Max 309 156 55 7385 2603 577 Sum 925 463 163 22151 7807 1725 Using Slab Decomposition Title: default bravais-lattice index = 0 lattice parameter (alat) = 5.5247 a.u. unit-cell volume = 142.3047 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 13 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 440.0000 Ry Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.524717 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.974448 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 0.000000 1.026222 ) PseudoPot. # 1 for W read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/W_pbe_v1.2.uspp.F.UPF MD5 check sum: 9c083fa34c2a2ea0f02f1f893e16e1c8 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 923 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.350 1.350 1.350 1.350 1.350 1.350 1.350 PseudoPot. # 2 for C read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/C.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 5d2aebdfa2cae82b50a7e79e9516da0f Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.1 Shape of augmentation charge: PSQ Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential W 14.00 183.84000 W ( 1.00) C 4.00 12.01100 C ( 1.00) 12 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 W tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 C tau( 2) = ( 0.5000000 0.2886751 0.4872239 ) number of k points= 8800 Methfessel-Paxton smearing, width (Ry)= 0.0019 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 22151 G-vectors FFT dimensions: ( 40, 40, 36) Smooth grid: 7807 G-vectors FFT dimensions: ( 27, 27, 25) Estimated max dynamical RAM per process > 16.64 MB Estimated total dynamical RAM > 399.26 MB The potential is recalculated from file : ./_ph0/WC.save/charge-density negative rho (up, down): 6.721E-02 0.000E+00 Starting wfcs are 17 atomic wfcs Checking if some PAW data can be deallocated... Band Structure Calculation Davidson diagonalization with overlap ethr = 5.56E-11, avg # of iterations = 12.6 total cpu time spent up to now is 2874.6 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 20.2697 ev Writing output data file ./_ph0/WC.save/ default bravais-lattice index = 0 lattice parameter (alat) = 5.5247 a.u. unit-cell volume = 142.3047 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 kinetic-energy cut-off = 55.0000 Ry charge density cut-off = 440.0000 Ry convergence threshold = 5.0E-15 beta = 0.7000 number of iterations used = 4 Exchange-correlation= PBE ( 1 4 3 4 0 0 0) celldm(1)= 5.52472 celldm(2)= 0.00000 celldm(3)= 0.00000 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.0000 0.0000 0.0000 ) a(2) = ( -0.5000 0.8660 0.0000 ) a(3) = ( 0.0000 0.0000 0.9744 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.0000 0.5774 0.0000 ) b(2) = ( 0.0000 1.1547 0.0000 ) b(3) = ( 0.0000 0.0000 1.0262 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (alat units) 1 W 183.8400 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 C 12.0110 tau( 2) = ( 0.50000 0.28868 0.48722 ) Computing dynamical matrix for q = ( 0.2857143 0.4948717 -0.5131112 ) 2 Sym.Ops. (no q -> -q+G ) G cutoff = 340.1833 ( 7385 G-vectors) FFT grid: ( 40, 40, 36) G cutoff = 170.0917 ( 2602 G-vectors) smooth grid: ( 27, 27, 25) number of k points= 8800 Methfessel-Paxton smearing, width (Ry)= 0.0019 PseudoPot. # 1 for W read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/W_pbe_v1.2.uspp.F.UPF MD5 check sum: 9c083fa34c2a2ea0f02f1f893e16e1c8 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated by new atomic code, or converted to UPF format Using radial grid of 923 points, 8 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 l(7) = 2 l(8) = 3 Q(r) pseudized with 6 coefficients, rinner = 1.350 1.350 1.350 1.350 1.350 1.350 1.350 PseudoPot. # 2 for C read from file: /home/sl119982/WBC-phase-stability/SSSP_1.1.2_PBE_precision/C.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 5d2aebdfa2cae82b50a7e79e9516da0f Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.1 Shape of augmentation charge: PSQ Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients Mode symmetry, C_s (m) point group: Atomic displacements: There are 6 irreducible representations Representation 1 1 modes - To be done Representation 2 1 modes - To be done Representation 3 1 modes - To be done Representation 4 1 modes - To be done Representation 5 1 modes - To be done Representation 6 1 modes - To be done Alpha used in Ewald sum = 2.8000 negative rho (up, down): 6.721E-02 0.000E+00 PHONON : 1d 0h 6m CPU 1d 1h52m WALL Representation # 1 mode # 1 Self-consistent Calculation iter # 1 total cpu time : 93197.0 secs av.it.: 7.2 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.431E-05 iter # 2 total cpu time : 93235.6 secs av.it.: 14.0 thresh= 3.783E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.933E-05 iter # 3 total cpu time : 93264.9 secs av.it.: 13.1 thresh= 5.416E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.191E-06 iter # 4 total cpu time : 93296.2 secs av.it.: 12.8 thresh= 2.488E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.957E-09 iter # 5 total cpu time : 93328.6 secs av.it.: 13.4 thresh= 7.718E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.202E-10 iter # 6 total cpu time : 93363.6 secs av.it.: 13.4 thresh= 2.684E-06 alpha_mix = 0.700 |ddv_scf|^2 = 3.056E-11 iter # 7 total cpu time : 93399.1 secs av.it.: 13.3 thresh= 5.528E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.323E-13 iter # 8 total cpu time : 93429.6 secs av.it.: 12.3 thresh= 7.296E-08 alpha_mix = 0.700 |ddv_scf|^2 = 9.541E-14 iter # 9 total cpu time : 93459.9 secs av.it.: 13.4 thresh= 3.089E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.744E-14 iter # 10 total cpu time : 93491.3 secs av.it.: 13.4 thresh= 2.178E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.587E-14 iter # 11 total cpu time : 93520.4 secs av.it.: 13.0 thresh= 1.608E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.842E-16 End of self-consistent calculation Convergence has been achieved Representation # 2 mode # 2 Self-consistent Calculation iter # 1 total cpu time : 93546.4 secs av.it.: 9.4 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.091E-04 iter # 2 total cpu time : 93580.9 secs av.it.: 14.0 thresh= 1.045E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.128E-04 iter # 3 total cpu time : 93609.2 secs av.it.: 13.4 thresh= 1.062E-03 alpha_mix = 0.700 |ddv_scf|^2 = 4.555E-05 iter # 4 total cpu time : 93642.6 secs av.it.: 12.5 thresh= 6.749E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.214E-08 iter # 5 total cpu time : 93674.7 secs av.it.: 13.9 thresh= 2.283E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.969E-09 iter # 6 total cpu time : 93707.4 secs av.it.: 13.7 thresh= 5.449E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.840E-11 iter # 7 total cpu time : 93738.4 secs av.it.: 14.0 thresh= 5.329E-07 alpha_mix = 0.700 |ddv_scf|^2 = 5.423E-13 iter # 8 total cpu time : 93768.3 secs av.it.: 13.7 thresh= 7.364E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.435E-14 iter # 9 total cpu time : 93800.8 secs av.it.: 14.1 thresh= 2.106E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.837E-13 iter # 10 total cpu time : 93829.4 secs av.it.: 12.6 thresh= 4.286E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.760E-15 End of self-consistent calculation Convergence has been achieved Representation # 3 mode # 3 Self-consistent Calculation iter # 1 total cpu time : 93855.5 secs av.it.: 9.3 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.748E-05 iter # 2 total cpu time : 93887.8 secs av.it.: 13.9 thresh= 8.802E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.916E-05 iter # 3 total cpu time : 93917.5 secs av.it.: 13.5 thresh= 7.012E-04 alpha_mix = 0.700 |ddv_scf|^2 = 2.727E-05 iter # 4 total cpu time : 93948.5 secs av.it.: 12.4 thresh= 5.222E-04 alpha_mix = 0.700 |ddv_scf|^2 = 8.389E-08 iter # 5 total cpu time : 93978.0 secs av.it.: 13.7 thresh= 2.896E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.175E-09 iter # 6 total cpu time : 94008.9 secs av.it.: 13.8 thresh= 6.461E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.140E-11 iter # 7 total cpu time : 94042.3 secs av.it.: 14.0 thresh= 4.626E-07 alpha_mix = 0.700 |ddv_scf|^2 = 4.521E-13 iter # 8 total cpu time : 94071.9 secs av.it.: 13.8 thresh= 6.724E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.232E-14 iter # 9 total cpu time : 94109.3 secs av.it.: 14.1 thresh= 2.287E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.514E-13 iter # 10 total cpu time : 94138.7 secs av.it.: 12.5 thresh= 5.014E-08 alpha_mix = 0.700 |ddv_scf|^2 = 4.380E-15 End of self-consistent calculation Convergence has been achieved Representation # 4 mode # 4 Self-consistent Calculation iter # 1 total cpu time : 94163.0 secs av.it.: 9.1 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.186E-04 iter # 2 total cpu time : 94193.4 secs av.it.: 13.4 thresh= 1.089E-03 alpha_mix = 0.700 |ddv_scf|^2 = 7.433E-05 iter # 3 total cpu time : 94221.5 secs av.it.: 12.8 thresh= 8.622E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.006E-06 iter # 4 total cpu time : 94249.5 secs av.it.: 12.4 thresh= 2.237E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.085E-08 iter # 5 total cpu time : 94277.7 secs av.it.: 13.7 thresh= 1.042E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.564E-10 iter # 6 total cpu time : 94305.6 secs av.it.: 13.6 thresh= 2.359E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.245E-11 iter # 7 total cpu time : 94333.5 secs av.it.: 13.1 thresh= 4.739E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.874E-13 iter # 8 total cpu time : 94359.8 secs av.it.: 12.8 thresh= 6.224E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.451E-15 iter # 9 total cpu time : 94387.8 secs av.it.: 13.3 thresh= 8.632E-09 alpha_mix = 0.700 |ddv_scf|^2 = 6.389E-16 End of self-consistent calculation Convergence has been achieved Representation # 5 mode # 5 Self-consistent Calculation iter # 1 total cpu time : 94406.2 secs av.it.: 6.7 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 5.221E-06 iter # 2 total cpu time : 94435.3 secs av.it.: 13.1 thresh= 2.285E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.196E-06 iter # 3 total cpu time : 94461.5 secs av.it.: 13.0 thresh= 1.094E-04 alpha_mix = 0.700 |ddv_scf|^2 = 6.721E-08 iter # 4 total cpu time : 94495.7 secs av.it.: 13.0 thresh= 2.593E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.248E-08 iter # 5 total cpu time : 94522.6 secs av.it.: 12.7 thresh= 1.117E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.224E-09 iter # 6 total cpu time : 94549.0 secs av.it.: 12.8 thresh= 3.499E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.371E-12 iter # 7 total cpu time : 94577.7 secs av.it.: 12.4 thresh= 2.715E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.399E-13 iter # 8 total cpu time : 94602.0 secs av.it.: 11.3 thresh= 5.830E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.865E-14 iter # 9 total cpu time : 94636.5 secs av.it.: 13.4 thresh= 1.366E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.415E-15 iter # 10 total cpu time : 94665.6 secs av.it.: 13.1 thresh= 7.359E-09 alpha_mix = 0.700 |ddv_scf|^2 = 1.267E-15 End of self-consistent calculation Convergence has been achieved Representation # 6 mode # 6 Self-consistent Calculation iter # 1 total cpu time : 94685.6 secs av.it.: 6.8 thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.682E-06 iter # 2 total cpu time : 94716.0 secs av.it.: 13.2 thresh= 3.112E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.336E-06 iter # 3 total cpu time : 94743.9 secs av.it.: 12.9 thresh= 2.082E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.139E-07 iter # 4 total cpu time : 94771.6 secs av.it.: 12.3 thresh= 5.603E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.062E-08 iter # 5 total cpu time : 94800.5 secs av.it.: 13.1 thresh= 1.030E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.289E-10 iter # 6 total cpu time : 94827.5 secs av.it.: 12.9 thresh= 2.300E-06 alpha_mix = 0.700 |ddv_scf|^2 = 7.978E-12 iter # 7 total cpu time : 94853.4 secs av.it.: 12.5 thresh= 2.825E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.363E-13 iter # 8 total cpu time : 94877.6 secs av.it.: 11.7 thresh= 5.799E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.531E-14 iter # 9 total cpu time : 94905.6 secs av.it.: 13.5 thresh= 1.237E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.526E-15 iter # 10 total cpu time : 94934.2 secs av.it.: 13.0 thresh= 7.433E-09 alpha_mix = 0.700 |ddv_scf|^2 = 6.045E-16 End of self-consistent calculation Convergence has been achieved Number of q in the star = 6 List of q in the star: 1 0.285714286 0.494871659 -0.513111151 2 -0.285714286 0.494871659 -0.513111151 3 0.285714286 -0.494871659 -0.513111151 4 -0.571428571 -0.000000000 -0.513111151 5 0.571428571 0.000000000 -0.513111151 6 -0.285714286 -0.494871659 -0.513111151 Diagonalizing the dynamical matrix q = ( 0.285714286 0.494871659 -0.513111151 ) ************************************************************************** freq ( 1) = 6.472792 [THz] = 215.909088 [cm-1] freq ( 2) = 6.652657 [THz] = 221.908749 [cm-1] freq ( 3) = 7.231333 [THz] = 241.211319 [cm-1] freq ( 4) = 19.241645 [THz] = 641.832179 [cm-1] freq ( 5) = 19.464015 [THz] = 649.249671 [cm-1] freq ( 6) = 19.926393 [THz] = 664.672932 [cm-1] ************************************************************************** Mode symmetry, C_s (m) point group: freq ( 1- 1) = 215.9 [cm-1] --> A' freq ( 2- 2) = 221.9 [cm-1] --> A' freq ( 3- 3) = 241.2 [cm-1] --> A'' freq ( 4- 4) = 641.8 [cm-1] --> A'' freq ( 5- 5) = 649.2 [cm-1] --> A' freq ( 6- 6) = 664.7 [cm-1] --> A'' init_run : 14.09s CPU 15.29s WALL ( 39 calls) electrons : 2676.16s CPU 2789.22s WALL ( 39 calls) Called by init_run: wfcinit : 0.01s CPU 0.64s WALL ( 39 calls) potinit : 0.93s CPU 1.38s WALL ( 39 calls) hinit0 : 8.99s CPU 9.03s WALL ( 39 calls) Called by electrons: c_bands : 2675.27s CPU 2788.28s WALL ( 39 calls) v_of_rho : 0.41s CPU 0.44s WALL ( 40 calls) newd : 0.22s CPU 0.26s WALL ( 40 calls) PAW_pot : 0.34s CPU 0.34s WALL ( 40 calls) Called by c_bands: init_us_2 : 283.22s CPU 293.05s WALL ( 2079766 calls) cegterg : 2057.82s CPU 2117.68s WALL ( 48744 calls) Called by *egterg: cdiaghg : 259.42s CPU 267.44s WALL ( 660798 calls) h_psi : 62145.35s CPU 64410.09s WALL (39933686 calls) s_psi : 2399.77s CPU 2524.86s WALL (80955304 calls) g_psi : 10.91s CPU 11.24s WALL ( 612054 calls) Called by h_psi: h_psi:calbec : 1954.48s CPU 2025.56s WALL (39933686 calls) vloc_psi : 58596.06s CPU 60733.72s WALL (39933686 calls) add_vuspsi : 1185.48s CPU 1244.21s WALL (39933686 calls) General routines calbec : 3709.70s CPU 3871.03s WALL (83827830 calls) fft : 29.94s CPU 30.59s WALL ( 48369 calls) ffts : 30.36s CPU 32.22s WALL ( 156147 calls) fftw : 64900.01s CPU 67359.16s WALL (******** calls) interpolate : 4.77s CPU 4.95s WALL ( 5713 calls) davcio : 181.16s CPU 2617.41s WALL ( 9191212 calls) Parallel routines PHONON : 1d 0h32m CPU 1d 2h22m WALL INITIALIZATION: phq_setup : 1.10s CPU 2.59s WALL ( 40 calls) phq_init : 441.36s CPU 455.19s WALL ( 40 calls) phq_init : 441.36s CPU 455.19s WALL ( 40 calls) set_drhoc : 12.06s CPU 12.07s WALL ( 120 calls) init_vloc : 0.87s CPU 0.87s WALL ( 40 calls) init_us_1 : 6.30s CPU 6.37s WALL ( 40 calls) newd : 0.22s CPU 0.26s WALL ( 40 calls) dvanqq : 18.49s CPU 18.57s WALL ( 40 calls) drho : 357.45s CPU 368.05s WALL ( 40 calls) DYNAMICAL MATRIX: dynmat0 : 45.89s CPU 47.82s WALL ( 40 calls) phqscf : 85182.42s CPU 91517.54s WALL ( 40 calls) dynmatrix : 0.04s CPU 1.21s WALL ( 40 calls) phqscf : 85182.42s CPU 91517.54s WALL ( 40 calls) solve_linter : 85079.19s CPU 91371.97s WALL ( 230 calls) drhodv : 102.78s CPU 108.05s WALL ( 230 calls) dynmat0 : 45.89s CPU 47.82s WALL ( 40 calls) dynmat_us : 37.24s CPU 38.30s WALL ( 40 calls) d2ionq : 0.07s CPU 0.07s WALL ( 40 calls) dynmatcc : 8.50s CPU 8.52s WALL ( 40 calls) dynmat_us : 37.24s CPU 38.30s WALL ( 40 calls) addusdynmat : 0.00s CPU 0.00s WALL ( 40 calls) phqscf : 85182.42s CPU 91517.54s WALL ( 40 calls) solve_linter : 85079.19s CPU 91371.97s WALL ( 230 calls) solve_linter : 85079.19s CPU 91371.97s WALL ( 230 calls) dvqpsi_us : 660.39s CPU 682.60s WALL ( 146598 calls) ortho : 388.67s CPU 402.64s WALL ( 1797474 calls) cgsolve : 68332.21s CPU 70875.53s WALL ( 1797474 calls) incdrhoscf : 5695.29s CPU 5931.04s WALL ( 1797474 calls) addusddens : 211.42s CPU 225.26s WALL ( 2860 calls) vpsifft : 4056.02s CPU 4284.49s WALL ( 1650876 calls) dv_of_drho : 23.88s CPU 24.33s WALL ( 2695 calls) mix_pot : 113.15s CPU 500.95s WALL ( 2630 calls) ef_shift : 0.05s CPU 0.07s WALL ( 31 calls) localdos : 0.77s CPU 0.78s WALL ( 4 calls) psymdvscf : 13.71s CPU 14.22s WALL ( 1647 calls) newdq : 204.21s CPU 204.92s WALL ( 2630 calls) adddvscf : 205.72s CPU 213.91s WALL ( 1650876 calls) drhodvus : 0.48s CPU 0.58s WALL ( 230 calls) dvqpsi_us : 660.39s CPU 682.60s WALL ( 146598 calls) dvqpsi_us_on : 118.41s CPU 120.84s WALL ( 146598 calls) cgsolve : 68332.21s CPU 70875.53s WALL ( 1797474 calls) ch_psi : 66824.62s CPU 69280.37s WALL (39224144 calls) ch_psi : 66824.62s CPU 69280.37s WALL (39224144 calls) h_psi : 62145.35s CPU 64410.09s WALL (39933686 calls) last : 4734.04s CPU 4928.31s WALL (39224144 calls) h_psi : 62145.35s CPU 64410.09s WALL (39933686 calls) add_vuspsi : 1185.48s CPU 1244.21s WALL (39933686 calls) incdrhoscf : 5695.29s CPU 5931.04s WALL ( 1797474 calls) addusdbec : 162.04s CPU 166.38s WALL ( 1944072 calls) drhodvus : 0.48s CPU 0.58s WALL ( 230 calls) General routines calbec : 3709.70s CPU 3871.03s WALL (83827830 calls) fft : 29.94s CPU 30.59s WALL ( 48369 calls) ffts : 30.36s CPU 32.22s WALL ( 156147 calls) fftw : 64900.01s CPU 67359.16s WALL (******** calls) davcio : 181.16s CPU 2617.41s WALL ( 9191212 calls) write_rec : 3.46s CPU 424.89s WALL ( 2860 calls) PHONON : 1d 0h32m CPU 1d 2h22m WALL This run was terminated on: 14:37:47 21Dec2021 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=