******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Curtin Institute for Computation * * School of Molecular and Life Sciences * * Curtin University, Western Australia * ******************************************************************************** * Version = 5.2.0 * Last modified = 18th May 2020 * ******************************************************************************** * optimise - perform optimisation run * * conp - constant pressure calculation * * property - calculate properties for final geometry * * phonon - calculate phonons for final geometry * * defect - perform defect calculation after bulk run * * compare - compare initial and final structures * * nofrequency - suppress frequency output after phonon calculation * * nokpoints - do not print out list of k points * ******************************************************************************** Job Started at 13:04.44 5th April 2022 Number of CPUs = 1 Host name = dhcp-164-75.ee.rochester.edu Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = Te2Mo Number of irreducible atoms/shells = 3 Total number atoms/shells = 3 Dimensionality = 3 : Bulk Temperature of configuration = 0.00 K Pressure of configuration = 0.000 GPa -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- Te2 Core 52 127.60 0.000000 1.470 0.000 2.200 Te1 Core 52 127.60 0.000000 1.470 0.000 2.200 Mo Core 42 95.96 0.000000 1.470 0.000 2.190 -------------------------------------------------------------------------------- Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Analytic derivatives to be used Time limit = Infinity ******************************************************************************** * Output for configuration 1 * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = -231.52219715 eV Three-body potentials = 0.00000000 eV Monopole - monopole (real) = 0.00000000 eV Monopole - monopole (recip)= 0.00000000 eV Monopole - monopole (total)= 0.00000000 eV -------------------------------------------------------------------------------- Total lattice energy = -231.52219715 eV -------------------------------------------------------------------------------- Total lattice energy = -22338.3529 kJ/(mole unit cells) -------------------------------------------------------------------------------- Number of variables = 12 Maximum number of calculations = 1000 Maximum Hessian update interval = 10 Maximum step size = 1.000000000 Maximum parameter tolerance = 0.000010000 Maximum function tolerance = 0.000010000 Maximum gradient tolerance = 0.001000000 Maximum gradient component = 0.010000000 Symmetry not applied to optimisation Cell parameters to be optimised using strains Newton-Raphson optimiser to be used BFGS hessian update to be used Lower half triangular hessian to be used Start of bulk optimisation : Cycle: 0 Energy: -231.522197 Gnorm: 12.338032 CPU: 0.008 ** Hessian calculated ** Cycle: 1 Energy: -234.862281 Gnorm: 9.046993 CPU: 0.009 Cycle: 2 Energy: -688.899802 Gnorm: 88.677970 CPU: 0.012 ** Hessian calculated ** Cycle: 3 Energy: -726.233801 Gnorm: 7.006424 CPU: 0.019 ** Hessian calculated ** Cycle: 4 Energy: -726.275151 Gnorm: 0.010185 CPU: 0.025 **** Optimisation achieved **** Final energy = -726.27515108 eV Final Gnorm = 0.00000595 Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = -1038.06341317 eV Three-body potentials = 311.78826209 eV Monopole - monopole (real) = 0.00000000 eV Monopole - monopole (recip)= 0.00000000 eV Monopole - monopole (total)= 0.00000000 eV -------------------------------------------------------------------------------- Total lattice energy = -726.27515108 eV -------------------------------------------------------------------------------- Total lattice energy = -70074.4499 kJ/(mole unit cells) -------------------------------------------------------------------------------- Final fractional coordinates of atoms : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (Frac) (Frac) (Frac) (Angs) -------------------------------------------------------------------------------- 1 Te2 c 0.000000 0.000000 0.424615 0.000000 2 Te1 c 1.000000 1.000000 0.575385 0.000000 3 Mo c 0.333333 0.666667 0.500000 0.000000 -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- Maximum abs 0.000000 0.000000 0.000034 0.000000 -------------------------------------------------------------------------------- Comparison of initial and final structures : -------------------------------------------------------------------------------- Parameter Initial value Final value Difference Units Percent -------------------------------------------------------------------------------- Volume 259.247347 0.000000 -259.247347 Angs**3 -100.00 a 3.526360 1.641630 -1.884730 Angstroms -53.45 b 3.526360 1.641630 -1.884730 Angstroms -53.45 c 24.073010 19.345729 -4.727281 Angstroms -19.64 alpha 90.000000 90.000000 0.000000 Degrees 0.00 beta 90.000000 90.000000 0.000000 Degrees 0.00 gamma 120.000000 120.000000 0.000000 Degrees 0.00 1 x 0.000000 0.000000 0.000000 Fractional 0.00 1 y 0.000000 0.000000 0.000000 Fractional 0.00 1 z 0.424615 0.424615 0.000000 Fractional 0.00 2 x 0.000000 1.000000 1.000000 Fractional 0.00 2 y 0.000000 1.000000 1.000000 Fractional 0.00 2 z 0.575385 0.575385 0.000000 Fractional 0.00 3 x 0.333333 0.333333 0.000000 Fractional 0.00 3 y 0.666667 0.666667 0.000000 Fractional 0.00 3 z 0.500000 0.500000 0.000000 Fractional 0.00 -------------------------------------------------------------------------------- Elastic Constant Matrix: (Units=GPa) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- 1 30940.351810306.6488 0.0000 0.0000 0.0000 0.0000 2 10306.648830940.3518 0.0000 0.0000 0.0000 -0.0000 3 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 4 0.0000 0.0000 0.0000 -0.0001 -0.0000 0.0000 5 0.0000 0.0000 -0.0000 -0.0000 -0.0001 0.0000 6 0.0000 -0.0000 -0.0000 0.0000 0.000010316.8515 ------------------------------------------------------------------------------- Elastic Compliance Matrix: (Units=1/GPa) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- 1 0.000036 -0.000012 -0.000009 0.000000 0.000000 -0.000000 2 -0.000012 0.000036 -0.000009 0.000000 -0.000000 0.000000 3 -0.000009 -0.000009********** 0.001374 -0.000235 0.000000 4 0.000000 0.000000 0.001374********** 0.024032 0.000000 5 0.000000 -0.000000 -0.000235 0.024032********** 0.000000 6 -0.000000 0.000000 0.000000 0.000000 0.000000 0.000097 ------------------------------------------------------------------------------- Mechanical properties : ------------------------------------------------------------------------------- Convention : Reuss Voigt Hill ------------------------------------------------------------------------------- Bulk Modulus (GPa) = 0.00002 9166.00013 4583.00007 Shear Modulus (GPa) = 0.00011 5501.64058 2750.82035 ------------------------------------------------------------------------------- Velocity S-wave (km/s) = 0.00295 20.63945 14.59429 Velocity P-wave (km/s) = 0.00361 35.74488 25.27545 ------------------------------------------------------------------------------- Compressibility (1/GPa) = ************* ------------------------------------------------------------------------------- Stress axis : x y z ------------------------------------------------------------------------------- Youngs Moduli (GPa) = 27507.06792 27507.06792 0.00002 ------------------------------------------------------------------------------- Poissons Ratio (x) = 0.33311 0.00000 Poissons Ratio (y) = 0.33311 0.00000 Poissons Ratio (z) = 0.26057 0.26057 ------------------------------------------------------------------------------- Piezoelectric Strain Matrix: (Units=C/m**2) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- x -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 y -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 z -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ------------------------------------------------------------------------------- Piezoelectric Stress Matrix: (Units=10**-11 C/N) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------- Static dielectric constant tensor : ------------------------------------------------------------------------------- x y z ------------------------------------------------------------------------------- x 1.00000 0.00000 0.00000 y 0.00000 1.00000 0.00000 z 0.00000 0.00000 1.00000 -------------------------------------------------------------------------------- Static refractive indices : ------------------------------------------------------------------------------- 1 = 1.00000 2 = 1.00000 3 = 1.00000 ------------------------------------------------------------------------------- Phonon Calculation : Number of k points for this configuration = 3 -------------------------------------------------------------------------------- Phonon properties (per mole of unit cells): Temperature = 0.000 K -------------------------------------------------------------------------------- Zero point energy = 0.351636 eV -------------------------------------------------------------------------------- Phonon density of states : -------------------------------------------------------------------------------- Frequency (cm-1) Density of States -------------------------------------------------------------------------------- 0.00000 |********************************************* 0.143 46.23436 |*************** 0.048 92.46873 |*************** 0.048 138.70309 | 0.000 184.93745 | 0.000 231.17181 | 0.000 277.40618 | 0.000 323.64054 | 0.000 369.87490 | 0.000 416.10927 | 0.000 462.34363 | 0.000 508.57799 |****************************** 0.095 554.81236 |*************** 0.048 601.04672 | 0.000 647.28108 |************************************************************ 0.190 693.51544 | 0.000 739.74981 | 0.000 785.98417 | 0.000 832.21853 | 0.000 878.45290 | 0.000 924.68726 |****************************** 0.095 970.92162 | 0.000 1017.15599 | 0.000 1063.39035 | 0.000 1109.62471 |*************** 0.048 1155.85907 | 0.000 1202.09344 |****************************** 0.095 1248.32780 |*************** 0.048 1294.56216 | 0.000 1340.79653 | 0.000 1387.03089 |****************************** 0.095 1433.26525 | 0.000 1479.49961 | 0.000 1525.73398 | 0.000 1571.96834 | 0.000 1618.20270 | 0.000 1664.43707 | 0.000 1710.67143 | 0.000 1756.90579 | 0.000 1803.14016 | 0.000 1849.37452 | 0.000 1895.60888 | 0.000 1941.84324 | 0.000 1988.07761 | 0.000 2034.31197 | 0.000 2080.54633 | 0.000 2126.78070 | 0.000 2173.01506 | 0.000 2219.24942 | 0.000 2265.48379 | 0.000 2311.71815 | 0.000 2357.95251 | 0.000 2404.18687 | 0.000 2450.42124 | 0.000 2496.65560 | 0.000 2542.88996 | 0.000 2589.12433 | 0.000 2635.35869 | 0.000 2681.59305 | 0.000 2727.82741 | 0.000 2774.06178 | 0.000 2820.29614 | 0.000 2866.53050 | 0.000 2912.76487 |*************** 0.048 -------------------------------------------------------------------------------- Time to end of optimisation = 0.0443 seconds ******************************************************************************** * Defect calculation for configuration 1 : * ******************************************************************************** Total number of defects = 1 Total charge on defect = 0.00 Defect centre is at 0.0000 0.0000 0.5754 Frac Region 1 radius = 6.0000 Number of ions = 139 Number of symmetry inequivalent region 1 ions = 75 Region 2 radius = 12.0000 Number of ions = 438 Number of symmetry inequivalent region 2a ions = 226 Region 2a mode = 4 : screened electrostatics due to region 1 neglect correction to region 1 forces from 2a region 2a displacements based on defects only Region 2a ions will only interact with defects in region 1 Vacancies: -------------------------------------------------------------------------------- Specification type Symbol/Number x y z -------------------------------------------------------------------------------- Atom Te1 -------------------------------------------------------------------------------- Symmetry reduced region 1 (Relative to defect centre) : -------------------------------------------------------------------------------- No. Atomic x y z Radius Multiplicity Label (Angs) (Angs) (Angs) (Angs) -------------------------------------------------------------------------------- 1 Te1 c 0.8208 * 1.4217 * -0.0000 * 0.0000 2 2 Te1 c 1.6416 * 0.0000 * -0.0000 * 0.0000 2 3 Te1 c 0.8208 * -1.4217 * -0.0000 * 0.0000 2 4 Mo c 0.8208 * -0.4739 * -1.4584 * 0.0000 2 5 Mo c -0.0000 0.9478 * -1.4584 * 0.0000 1 6 Mo c 1.6416 * 0.9478 * -1.4584 * 0.0000 2 7 Mo c 0.0000 -1.8956 * -1.4584 * 0.0000 1 8 Te1 c 2.4624 * 1.4217 * 0.0000 * 0.0000 2 9 Te1 c -0.0000 2.8434 * -0.0000 * 0.0000 1 10 Te1 c 2.4624 * -1.4217 * -0.0000 * 0.0000 2 11 Te1 c 0.0000 -2.8434 * -0.0000 * 0.0000 1 12 Mo c 2.4624 * -0.4739 * -1.4584 * 0.0000 2 13 Mo c 1.6416 * -1.8956 * -1.4584 * 0.0000 2 14 Mo c 0.8208 * 2.3695 * -1.4584 * 0.0000 2 15 Te2 c -0.0000 -0.0000 * -2.9168 * 0.0000 1 16 Te1 c 1.6416 * 2.8434 * 0.0000 * 0.0000 2 17 Te1 c 3.2833 * 0.0000 * -0.0000 * 0.0000 2 18 Te1 c 1.6416 * -2.8434 * -0.0000 * 0.0000 2 19 Te2 c 0.8208 * 1.4217 * -2.9168 * 0.0000 2 20 Te2 c 1.6416 * 0.0000 * -2.9168 * 0.0000 2 21 Te2 c 0.8208 * -1.4217 * -2.9168 * 0.0000 2 22 Mo c 3.2833 * 0.9478 * -1.4584 * 0.0000 2 23 Mo c 0.8208 * -3.3173 * -1.4584 * 0.0000 2 24 Mo c 2.4624 * 2.3695 * -1.4584 * 0.0000 2 25 Mo c 3.2833 * -1.8956 * -1.4584 * 0.0000 2 26 Mo c -0.0000 3.7912 * -1.4584 * 0.0000 1 27 Te2 c 2.4624 * 1.4217 * -2.9168 * 0.0000 2 28 Te2 c -0.0000 2.8434 * -2.9168 * 0.0000 1 29 Te2 c 2.4624 * -1.4217 * -2.9168 * 0.0000 2 30 Te2 c 0.0000 -2.8434 * -2.9168 * 0.0000 1 31 Te1 c 3.2833 * 2.8434 * 0.0000 * 0.0000 2 32 Te1 c 0.8208 * 4.2651 * 0.0000 * 0.0000 2 33 Te1 c 4.1041 * 1.4217 * 0.0000 * 0.0000 2 34 Te1 c 4.1041 * -1.4217 * -0.0000 * 0.0000 2 35 Te1 c 3.2833 * -2.8434 * -0.0000 * 0.0000 2 36 Te1 c -0.8208 * -4.2651 * -0.0000 * 0.0000 2 37 Mo c 4.1041 * -0.4739 * -1.4584 * 0.0000 2 38 Mo c 2.4624 * -3.3173 * -1.4584 * 0.0000 2 39 Mo c 1.6416 * 3.7912 * -1.4584 * 0.0000 2 40 Te2 c 1.6416 * 2.8434 * -2.9168 * 0.0000 2 41 Te2 c 3.2833 * 0.0000 * -2.9168 * 0.0000 2 42 Te2 c 1.6416 * -2.8434 * -2.9168 * 0.0000 2 43 Te1 c 2.4624 * 4.2651 * 0.0000 * 0.0000 2 44 Te1 c 4.9249 * 0.0000 * 0.0000 * 0.0000 2 45 Te1 c -2.4624 * -4.2651 * -0.0000 * 0.0000 2 46 Mo c 4.1041 * 2.3695 * -1.4584 * 0.0000 2 47 Mo c 0.0000 -4.7390 * -1.4584 * 0.0000 1 48 Mo c 4.9249 * 0.9478 * -1.4584 * 0.0000 2 49 Mo c 1.6416 * -4.7390 * -1.4584 * 0.0000 2 50 Mo c 3.2833 * 3.7912 * -1.4584 * 0.0000 2 51 Te2 c 3.2833 * 2.8434 * -2.9168 * 0.0000 2 52 Te2 c 0.8208 * 4.2651 * -2.9168 * 0.0000 2 53 Te2 c 4.1041 * 1.4217 * -2.9168 * 0.0000 2 54 Te2 c 4.1041 * -1.4217 * -2.9168 * 0.0000 2 55 Te2 c 3.2833 * -2.8434 * -2.9168 * 0.0000 2 56 Te2 c -0.8208 * -4.2651 * -2.9168 * 0.0000 2 57 Mo c 4.9249 * -1.8956 * -1.4584 * 0.0000 2 58 Mo c 4.1041 * -3.3173 * -1.4584 * 0.0000 2 59 Mo c 0.8208 * 5.2129 * -1.4584 * 0.0000 2 60 Te1 c 4.9249 * 2.8434 * 0.0000 * 0.0000 2 61 Te1 c -0.0000 5.6868 * 0.0000 * 0.0000 1 62 Te1 c 4.9249 * -2.8434 * -0.0000 * 0.0000 2 63 Te1 c 0.0000 -5.6868 * -0.0000 * 0.0000 1 64 Te2 c 2.4624 * 4.2651 * -2.9168 * 0.0000 2 65 Te2 c 4.9249 * 0.0000 * -2.9168 * 0.0000 2 66 Te2 c -2.4624 * -4.2651 * -2.9168 * 0.0000 2 67 Te1 c 4.1041 * 4.2651 * 0.0000 * 0.0000 2 68 Te1 c 1.6416 * 5.6868 * 0.0000 * 0.0000 2 69 Te1 c 5.7457 * 1.4217 * 0.0000 * 0.0000 2 70 Te1 c 5.7457 * -1.4217 * 0.0000 * 0.0000 2 71 Te1 c -1.6416 * -5.6868 * -0.0000 * 0.0000 2 72 Te1 c -4.1041 * -4.2651 * -0.0000 * 0.0000 2 73 Mo c 5.7457 * -0.4739 * -1.4584 * 0.0000 2 74 Mo c 3.2833 * -4.7390 * -1.4584 * 0.0000 2 75 Mo c 2.4624 * 5.2129 * -1.4584 * 0.0000 2 -------------------------------------------------------------------------------- Components of defect energy : -------------------------------------------------------------------------------- Region 1 - region 1 = 993.97313187 eV Region 1 - region 2a (unrelaxed) = 0.00000000 eV Three body defect energy = -288.21301771 eV Region 1 - 2a (relaxed - correction) = -0.00000000 eV Region 1 (Total) = 705.76011416 eV Region 2a = 0.00000000 eV Region 2b = 0.00000000 eV -------------------------------------------------------------------------------- Total defect energy = 705.76011416 eV -------------------------------------------------------------------------------- Number of variables = 214 Maximum number of calculations = 1000 Maximum Hessian update interval = 10 Maximum step size = 1.0000000 Maximum parameter tolerance = 0.0000100 Maximum function tolerance = 0.0000100 Maximum gradient tolerance = 0.0010000 Symmetry adapted optimisation Symmetry to be used for second derivatives Newton-Raphson optimiser to be used BFGS hessian update to be used Lower half triangular hessian to be used Start of defect optimisation : Cycle: 0 Defect Energy: 705.760114 Gnorm: 1.129569 CPU: 0.282 ** Hessian calculated ** Cycle: 1 Defect Energy: 695.239197 Gnorm: 0.621373 CPU: 0.723 ** Hessian calculated ** Cycle: 2 Defect Energy: 694.860790 Gnorm: 0.659072 CPU: 1.184 Cycle: 3 Defect Energy: 694.380619 Gnorm: 0.622504 CPU: 1.597 Cycle: 4 Defect Energy: 694.324548 Gnorm: 0.614158 CPU: 2.012