******************************************************************************** * 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 = 10th September 2020 * ******************************************************************************** * single - perform a single point run * * phonon - calculate phonons for final geometry * * dynamical - output dynamical matrix * * eigenvectors - output phonon eigenvectors * ******************************************************************************** Job Started at 22:57.09 4th August 2021 Number of CPUs = 1 Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 : graphene_AB * ******************************************************************************** Formula = C4 Number of irreducible atoms/shells = 4 Total number atoms/shells = 4 Dimensionality = 3 : Bulk Cartesian lattice vectors (Angstroms) : 2.467000 0.000000 0.000000 1.233500 2.136500 0.000000 0.000000 0.000000 6.914000 Cell parameters (Angstroms/Degrees): a = 2.4670 alpha = 90.0000 b = 2.4670 beta = 90.0000 c = 6.9140 gamma = 60.0002 Initial cell volume = 36.441934 Angs**3 Temperature of configuration = 0.00 K Pressure of configuration = 0.000 GPa Fractional coordinates of asymmetric unit : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Frac) (Frac) (Frac) (e) (Frac) -------------------------------------------------------------------------------- 1 C c 0.000000 0.000000 0.000000 0.00000 1.000000 2 C c 0.140879 0.384882 0.000000 0.00000 1.000000 3 C c 0.140879 0.384882 0.178406 0.00000 1.000000 4 C c 0.281775 0.769810 0.178406 0.00000 1.000000 -------------------------------------------------------------------------------- Brillouin zone sampling points : -------------------------------------------------------------------------------- Point number x y z Weight -------------------------------------------------------------------------------- 1 0.000000 0.000000 0.000000 0.02000000 2 0.010204 0.000000 0.000000 0.02000000 3 0.020408 0.000000 0.000000 0.02000000 4 0.030612 0.000000 0.000000 0.02000000 5 0.040816 0.000000 0.000000 0.02000000 6 0.051020 0.000000 0.000000 0.02000000 7 0.061224 0.000000 0.000000 0.02000000 8 0.071429 0.000000 0.000000 0.02000000 9 0.081633 0.000000 0.000000 0.02000000 10 0.091837 0.000000 0.000000 0.02000000 11 0.102041 0.000000 0.000000 0.02000000 12 0.112245 0.000000 0.000000 0.02000000 13 0.122449 0.000000 0.000000 0.02000000 14 0.132653 0.000000 0.000000 0.02000000 15 0.142857 0.000000 0.000000 0.02000000 16 0.153061 0.000000 0.000000 0.02000000 17 0.163265 0.000000 0.000000 0.02000000 18 0.173469 0.000000 0.000000 0.02000000 19 0.183673 0.000000 0.000000 0.02000000 20 0.193878 0.000000 0.000000 0.02000000 21 0.204082 0.000000 0.000000 0.02000000 22 0.214286 0.000000 0.000000 0.02000000 23 0.224490 0.000000 0.000000 0.02000000 24 0.234694 0.000000 0.000000 0.02000000 25 0.244898 0.000000 0.000000 0.02000000 26 0.255102 0.000000 0.000000 0.02000000 27 0.265306 0.000000 0.000000 0.02000000 28 0.275510 0.000000 0.000000 0.02000000 29 0.285714 0.000000 0.000000 0.02000000 30 0.295918 0.000000 0.000000 0.02000000 31 0.306122 0.000000 0.000000 0.02000000 32 0.316327 0.000000 0.000000 0.02000000 33 0.326531 0.000000 0.000000 0.02000000 34 0.336735 0.000000 0.000000 0.02000000 35 0.346939 0.000000 0.000000 0.02000000 36 0.357143 0.000000 0.000000 0.02000000 37 0.367347 0.000000 0.000000 0.02000000 38 0.377551 0.000000 0.000000 0.02000000 39 0.387755 0.000000 0.000000 0.02000000 40 0.397959 0.000000 0.000000 0.02000000 41 0.408163 0.000000 0.000000 0.02000000 42 0.418367 0.000000 0.000000 0.02000000 43 0.428571 0.000000 0.000000 0.02000000 44 0.438776 0.000000 0.000000 0.02000000 45 0.448980 0.000000 0.000000 0.02000000 46 0.459184 0.000000 0.000000 0.02000000 47 0.469388 0.000000 0.000000 0.02000000 48 0.479592 0.000000 0.000000 0.02000000 49 0.489796 0.000000 0.000000 0.02000000 50 0.500000 0.000000 0.000000 0.02000000 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- C Core 6 12.01 0.000000 0.770 0.000 1.530 -------------------------------------------------------------------------------- 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 Maximum range for interatomic potentials = 100000.000000 Angstroms OpenKIM model : -------------------------------------------------------------------------------- Model : name / configurations successfully coupled with -------------------------------------------------------------------------------- 1 : hNN_WenTadmor_2019Grx_C__MO_421038499185_001 : 1 -------------------------------------------------------------------------------- ******************************************************************************** * Output for configuration 1 : graphene_AB * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 0.00000000 eV OpenKIM potentials = -13.78532396 eV Monopole - monopole (real) = 0.00000000 eV Monopole - monopole (recip)= 0.00000000 eV Monopole - monopole (total)= 0.00000000 eV -------------------------------------------------------------------------------- Total lattice energy = -13.78532396 eV -------------------------------------------------------------------------------- Total lattice energy = -1330.0730 kJ/(mole unit cells) -------------------------------------------------------------------------------- Mechanical properties : ------------------------------------------------------------------------------- Convention : Reuss Voigt Hill ------------------------------------------------------------------------------- Bulk Modulus (GPa) = 0.00000 0.00000 0.00000 Shear Modulus (GPa) = 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------- Velocity S-wave (km/s) = 0.00000 0.00000 0.00000 Velocity P-wave (km/s) = 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- Stress axis : x y z ------------------------------------------------------------------------------- Youngs Moduli (GPa) = 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------- Poissons Ratio (x) = -0.00000 -0.00000 Poissons Ratio (y) = -0.00000 -0.00000 Poissons Ratio (z) = -0.00000 -0.00000 ------------------------------------------------------------------------------- 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 ------------------------------------------------------------------------------- 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 ------------------------------------------------------------------------------- !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !! ERROR : Finite difference phonons only allowed for gamma point !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Program terminated by processor 0 in phonon