******************************************************************************** * 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 = 6th September 2019 * ******************************************************************************** * optimise - perform optimisation run * * conp - constant pressure calculation * * shopt - optimise shells for numerical third derivatives * * phonon - calculate phonons for final geometry * * alamode - generate force constants for use with Alamode * * nosymmetry - turn off symmetry after initial structure generation * * full - generate full unit cell when symmetry is removed * ******************************************************************************** Job Started at 11:27.43 13th September 2019 Number of CPUs = 1 Host name = M-A0034725 Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 : example67 * ******************************************************************************** Formula = Mg32O32 Number of irreducible atoms/shells = 96 Total number atoms/shells = 96 Dimensionality = 3 : Bulk Supercell dimensions : x = 2 y = 2 z = 2 Cartesian lattice vectors (Angstroms) : 8.424000 0.000000 0.000000 0.000000 8.424000 0.000000 0.000000 0.000000 8.424000 Cell parameters (Angstroms/Degrees): a = 8.4240 alpha = 90.0000 b = 8.4240 beta = 90.0000 c = 8.4240 gamma = 90.0000 Initial cell volume = 597.798849 Angs**3 Temperature of configuration = 300. 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 Mg c 0.000000 0.000000 0.000000 2.00000 1.000000 2 Mg c 0.000000 * 0.000000 * 0.500000 * 2.00000 1.000000 3 Mg c 0.000000 * 0.500000 * 0.000000 * 2.00000 1.000000 4 Mg c 0.000000 * 0.500000 * 0.500000 * 2.00000 1.000000 5 Mg c 0.500000 * 0.000000 * 0.000000 * 2.00000 1.000000 6 Mg c 0.500000 * 0.000000 * 0.500000 * 2.00000 1.000000 7 Mg c 0.500000 * 0.500000 * 0.000000 * 2.00000 1.000000 8 Mg c 0.500000 * 0.500000 * 0.500000 * 2.00000 1.000000 9 Mg c 0.000000 * 0.250000 * 0.250000 * 2.00000 1.000000 10 Mg c 0.000000 * 0.250000 * 0.750000 * 2.00000 1.000000 11 Mg c 0.000000 * 0.750000 * 0.250000 * 2.00000 1.000000 12 Mg c 0.000000 * 0.750000 * 0.750000 * 2.00000 1.000000 13 Mg c 0.500000 * 0.250000 * 0.250000 * 2.00000 1.000000 14 Mg c 0.500000 * 0.250000 * 0.750000 * 2.00000 1.000000 15 Mg c 0.500000 * 0.750000 * 0.250000 * 2.00000 1.000000 16 Mg c 0.500000 * 0.750000 * 0.750000 * 2.00000 1.000000 17 Mg c 0.250000 * 0.000000 * 0.250000 * 2.00000 1.000000 18 Mg c 0.250000 * 0.000000 * 0.750000 * 2.00000 1.000000 19 Mg c 0.250000 * 0.500000 * 0.250000 * 2.00000 1.000000 20 Mg c 0.250000 * 0.500000 * 0.750000 * 2.00000 1.000000 21 Mg c 0.750000 * 0.000000 * 0.250000 * 2.00000 1.000000 22 Mg c 0.750000 * 0.000000 * 0.750000 * 2.00000 1.000000 23 Mg c 0.750000 * 0.500000 * 0.250000 * 2.00000 1.000000 24 Mg c 0.750000 * 0.500000 * 0.750000 * 2.00000 1.000000 25 Mg c 0.250000 * 0.250000 * 0.000000 * 2.00000 1.000000 26 Mg c 0.250000 * 0.250000 * 0.500000 * 2.00000 1.000000 27 Mg c 0.250000 * 0.750000 * 0.000000 * 2.00000 1.000000 28 Mg c 0.250000 * 0.750000 * 0.500000 * 2.00000 1.000000 29 Mg c 0.750000 * 0.250000 * 0.000000 * 2.00000 1.000000 30 Mg c 0.750000 * 0.250000 * 0.500000 * 2.00000 1.000000 31 Mg c 0.750000 * 0.750000 * 0.000000 * 2.00000 1.000000 32 Mg c 0.750000 * 0.750000 * 0.500000 * 2.00000 1.000000 33 O c 0.250000 * 0.250000 * 0.250000 * 0.86902 1.000000 34 O c 0.250000 * 0.250000 * 0.750000 * 0.86902 1.000000 35 O c 0.250000 * 0.750000 * 0.250000 * 0.86902 1.000000 36 O c 0.250000 * 0.750000 * 0.750000 * 0.86902 1.000000 37 O c 0.750000 * 0.250000 * 0.250000 * 0.86902 1.000000 38 O c 0.750000 * 0.250000 * 0.750000 * 0.86902 1.000000 39 O c 0.750000 * 0.750000 * 0.250000 * 0.86902 1.000000 40 O c 0.750000 * 0.750000 * 0.750000 * 0.86902 1.000000 41 O c 0.250000 * 0.000000 * 0.000000 * 0.86902 1.000000 42 O c 0.250000 * 0.000000 * 0.500000 * 0.86902 1.000000 43 O c 0.250000 * 0.500000 * 0.000000 * 0.86902 1.000000 44 O c 0.250000 * 0.500000 * 0.500000 * 0.86902 1.000000 45 O c 0.750000 * 0.000000 * 0.000000 * 0.86902 1.000000 46 O c 0.750000 * 0.000000 * 0.500000 * 0.86902 1.000000 47 O c 0.750000 * 0.500000 * 0.000000 * 0.86902 1.000000 48 O c 0.750000 * 0.500000 * 0.500000 * 0.86902 1.000000 49 O c 0.000000 * 0.250000 * 0.000000 * 0.86902 1.000000 50 O c 0.000000 * 0.250000 * 0.500000 * 0.86902 1.000000 51 O c 0.000000 * 0.750000 * 0.000000 * 0.86902 1.000000 52 O c 0.000000 * 0.750000 * 0.500000 * 0.86902 1.000000 53 O c 0.500000 * 0.250000 * 0.000000 * 0.86902 1.000000 54 O c 0.500000 * 0.250000 * 0.500000 * 0.86902 1.000000 55 O c 0.500000 * 0.750000 * 0.000000 * 0.86902 1.000000 56 O c 0.500000 * 0.750000 * 0.500000 * 0.86902 1.000000 57 O c 0.000000 * 0.000000 * 0.250000 * 0.86902 1.000000 58 O c 0.000000 * 0.000000 * 0.750000 * 0.86902 1.000000 59 O c 0.000000 * 0.500000 * 0.250000 * 0.86902 1.000000 60 O c 0.000000 * 0.500000 * 0.750000 * 0.86902 1.000000 61 O c 0.500000 * 0.000000 * 0.250000 * 0.86902 1.000000 62 O c 0.500000 * 0.000000 * 0.750000 * 0.86902 1.000000 63 O c 0.500000 * 0.500000 * 0.250000 * 0.86902 1.000000 64 O c 0.500000 * 0.500000 * 0.750000 * 0.86902 1.000000 65 O s 0.250000 * 0.250000 * 0.250000 * -2.86902 1.000000 66 O s 0.250000 * 0.250000 * 0.750000 * -2.86902 1.000000 67 O s 0.250000 * 0.750000 * 0.250000 * -2.86902 1.000000 68 O s 0.250000 * 0.750000 * 0.750000 * -2.86902 1.000000 69 O s 0.750000 * 0.250000 * 0.250000 * -2.86902 1.000000 70 O s 0.750000 * 0.250000 * 0.750000 * -2.86902 1.000000 71 O s 0.750000 * 0.750000 * 0.250000 * -2.86902 1.000000 72 O s 0.750000 * 0.750000 * 0.750000 * -2.86902 1.000000 73 O s 0.250000 * 0.000000 * 0.000000 * -2.86902 1.000000 74 O s 0.250000 * 0.000000 * 0.500000 * -2.86902 1.000000 75 O s 0.250000 * 0.500000 * 0.000000 * -2.86902 1.000000 76 O s 0.250000 * 0.500000 * 0.500000 * -2.86902 1.000000 77 O s 0.750000 * 0.000000 * 0.000000 * -2.86902 1.000000 78 O s 0.750000 * 0.000000 * 0.500000 * -2.86902 1.000000 79 O s 0.750000 * 0.500000 * 0.000000 * -2.86902 1.000000 80 O s 0.750000 * 0.500000 * 0.500000 * -2.86902 1.000000 81 O s 0.000000 * 0.250000 * 0.000000 * -2.86902 1.000000 82 O s 0.000000 * 0.250000 * 0.500000 * -2.86902 1.000000 83 O s 0.000000 * 0.750000 * 0.000000 * -2.86902 1.000000 84 O s 0.000000 * 0.750000 * 0.500000 * -2.86902 1.000000 85 O s 0.500000 * 0.250000 * 0.000000 * -2.86902 1.000000 86 O s 0.500000 * 0.250000 * 0.500000 * -2.86902 1.000000 87 O s 0.500000 * 0.750000 * 0.000000 * -2.86902 1.000000 88 O s 0.500000 * 0.750000 * 0.500000 * -2.86902 1.000000 89 O s 0.000000 * 0.000000 * 0.250000 * -2.86902 1.000000 90 O s 0.000000 * 0.000000 * 0.750000 * -2.86902 1.000000 91 O s 0.000000 * 0.500000 * 0.250000 * -2.86902 1.000000 92 O s 0.000000 * 0.500000 * 0.750000 * -2.86902 1.000000 93 O s 0.500000 * 0.000000 * 0.250000 * -2.86902 1.000000 94 O s 0.500000 * 0.000000 * 0.750000 * -2.86902 1.000000 95 O s 0.500000 * 0.500000 * 0.250000 * -2.86902 1.000000 96 O s 0.500000 * 0.500000 * 0.750000 * -2.86902 1.000000 -------------------------------------------------------------------------------- Brillouin zone sampling points : -------------------------------------------------------------------------------- Point number x y z Weight -------------------------------------------------------------------------------- 1 0.000000 0.000000 0.000000 1.00000000 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- Mg Core 12 24.31 2.000000 1.100 0.000 1.640 O Core 8 16.00 0.869020 0.730 0.000 1.360 O Shell 8 0.00 -2.869020 0.730 0.000 1.360 -------------------------------------------------------------------------------- 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 General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential Parameter Value Units Cutoffs(Ang) 1 2 Min / Max -------------------------------------------------------------------------------- Mg c O s Buckingham Buckingham A 1285.0000 eV 0.000 12.000 Buckingham rho 0.30000000 Ang Buckingham C 0.0000000 eV*Ang^6 -------------------------------------------------------------------------------- O s O s Buckingham Buckingham A 22764.000 eV 0.000 12.000 Buckingham rho 0.14900000 Ang Buckingham C 27.800000 eV*Ang^6 -------------------------------------------------------------------------------- O c O s Spring (c-s) Spring k 2 74.920000 eV*Ang^-2 0.000 0.800 Spring k 4 0.0000000 eV*Ang^-4 -------------------------------------------------------------------------------- ******************************************************************************** * Output for configuration 1 : example67 * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 213.25642605 eV Monopole - monopole (real) = -889.33993020 eV Monopole - monopole (recip)= -640.12683986 eV Monopole - monopole (total)= -1529.46677006 eV -------------------------------------------------------------------------------- Total lattice energy = -1316.21034401 eV -------------------------------------------------------------------------------- Total lattice energy = -126994.1781 kJ/(mole unit cells) -------------------------------------------------------------------------------- Number of variables = 291 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 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: -1316.210344 Gnorm: 0.025345 CPU: 0.075 ** Hessian calculated ** Cycle: 1 Energy: -1316.220862 Gnorm: 0.000023 CPU: 0.145 **** Optimisation achieved **** Final energy = -1316.22086192 eV Final Gnorm = 0.00000013 Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 215.76259277 eV Monopole - monopole (real) = -890.80330828 eV Monopole - monopole (recip)= -641.18014642 eV Monopole - monopole (total)= -1531.98345470 eV -------------------------------------------------------------------------------- Total lattice energy = -1316.22086192 eV -------------------------------------------------------------------------------- Total lattice energy = -126995.1929 kJ/(mole unit cells) -------------------------------------------------------------------------------- Final fractional coordinates of atoms : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (Frac) (Frac) (Frac) (Angs) -------------------------------------------------------------------------------- 1 Mg c 0.000000 0.000000 0.000000 0.000000 2 Mg c 0.000000 0.000000 0.500000 0.000000 3 Mg c 0.000000 0.500000 1.000000 0.000000 4 Mg c 0.000000 0.500000 0.500000 0.000000 5 Mg c 0.500000 0.000000 1.000000 0.000000 6 Mg c 0.500000 0.000000 0.500000 0.000000 7 Mg c 0.500000 0.500000 1.000000 0.000000 8 Mg c 0.500000 0.500000 0.500000 0.000000 9 Mg c 0.000000 0.250000 0.250000 0.000000 10 Mg c 0.000000 0.250000 0.750000 0.000000 11 Mg c 0.000000 0.750000 0.250000 0.000000 12 Mg c 0.000000 0.750000 0.750000 0.000000 13 Mg c 0.500000 0.250000 0.250000 0.000000 14 Mg c 0.500000 0.250000 0.750000 0.000000 15 Mg c 0.500000 0.750000 0.250000 0.000000 16 Mg c 0.500000 0.750000 0.750000 0.000000 17 Mg c 0.250000 0.000000 0.250000 0.000000 18 Mg c 0.250000 0.000000 0.750000 0.000000 19 Mg c 0.250000 0.500000 0.250000 0.000000 20 Mg c 0.250000 0.500000 0.750000 0.000000 21 Mg c 0.750000 0.000000 0.250000 0.000000 22 Mg c 0.750000 0.000000 0.750000 0.000000 23 Mg c 0.750000 0.500000 0.250000 0.000000 24 Mg c 0.750000 0.500000 0.750000 0.000000 25 Mg c 0.250000 0.250000 1.000000 0.000000 26 Mg c 0.250000 0.250000 0.500000 0.000000 27 Mg c 0.250000 0.750000 1.000000 0.000000 28 Mg c 0.250000 0.750000 0.500000 0.000000 29 Mg c 0.750000 0.250000 1.000000 0.000000 30 Mg c 0.750000 0.250000 0.500000 0.000000 31 Mg c 0.750000 0.750000 1.000000 0.000000 32 Mg c 0.750000 0.750000 0.500000 0.000000 33 O c 0.250000 0.250000 0.250000 0.000000 34 O c 0.250000 0.250000 0.750000 0.000000 35 O c 0.250000 0.750000 0.250000 0.000000 36 O c 0.250000 0.750000 0.750000 0.000000 37 O c 0.750000 0.250000 0.250000 0.000000 38 O c 0.750000 0.250000 0.750000 0.000000 39 O c 0.750000 0.750000 0.250000 0.000000 40 O c 0.750000 0.750000 0.750000 0.000000 41 O c 0.250000 0.000000 1.000000 0.000000 42 O c 0.250000 0.000000 0.500000 0.000000 43 O c 0.250000 0.500000 1.000000 0.000000 44 O c 0.250000 0.500000 0.500000 0.000000 45 O c 0.750000 1.000000 1.000000 0.000000 46 O c 0.750000 0.000000 0.500000 0.000000 47 O c 0.750000 0.500000 1.000000 0.000000 48 O c 0.750000 0.500000 0.500000 0.000000 49 O c 0.000000 0.250000 1.000000 0.000000 50 O c 0.000000 0.250000 0.500000 0.000000 51 O c 0.000000 0.750000 1.000000 0.000000 52 O c 0.000000 0.750000 0.500000 0.000000 53 O c 0.500000 0.250000 1.000000 0.000000 54 O c 0.500000 0.250000 0.500000 0.000000 55 O c 0.500000 0.750000 1.000000 0.000000 56 O c 0.500000 0.750000 0.500000 0.000000 57 O c 0.000000 0.000000 0.250000 0.000000 58 O c 0.000000 0.000000 0.750000 0.000000 59 O c 0.000000 0.500000 0.250000 0.000000 60 O c 0.000000 0.500000 0.750000 0.000000 61 O c 0.500000 0.000000 0.250000 0.000000 62 O c 0.500000 0.000000 0.750000 0.000000 63 O c 0.500000 0.500000 0.250000 0.000000 64 O c 0.500000 0.500000 0.750000 0.000000 65 O s 0.250000 0.250000 0.250000 0.000000 66 O s 0.250000 0.250000 0.750000 0.000000 67 O s 0.250000 0.750000 0.250000 0.000000 68 O s 0.250000 0.750000 0.750000 0.000000 69 O s 0.750000 0.250000 0.250000 0.000000 70 O s 0.750000 0.250000 0.750000 0.000000 71 O s 0.750000 0.750000 0.250000 0.000000 72 O s 0.750000 0.750000 0.750000 0.000000 73 O s 0.250000 0.000000 1.000000 0.000000 74 O s 0.250000 0.000000 0.500000 0.000000 75 O s 0.250000 0.500000 1.000000 0.000000 76 O s 0.250000 0.500000 0.500000 0.000000 77 O s 0.750000 1.000000 1.000000 0.000000 78 O s 0.750000 0.000000 0.500000 0.000000 79 O s 0.750000 0.500000 1.000000 0.000000 80 O s 0.750000 0.500000 0.500000 0.000000 81 O s 0.000000 0.250000 1.000000 0.000000 82 O s 0.000000 0.250000 0.500000 0.000000 83 O s 0.000000 0.750000 1.000000 0.000000 84 O s 0.000000 0.750000 0.500000 0.000000 85 O s 0.500000 0.250000 1.000000 0.000000 86 O s 0.500000 0.250000 0.500000 0.000000 87 O s 0.500000 0.750000 1.000000 0.000000 88 O s 0.500000 0.750000 0.500000 0.000000 89 O s 0.000000 0.000000 0.250000 0.000000 90 O s 0.000000 0.000000 0.750000 0.000000 91 O s 0.000000 0.500000 0.250000 0.000000 92 O s 0.000000 0.500000 0.750000 0.000000 93 O s 0.500000 0.000000 0.250000 0.000000 94 O s 0.500000 0.000000 0.750000 0.000000 95 O s 0.500000 0.500000 0.250000 0.000000 96 O s 0.500000 0.500000 0.750000 0.000000 -------------------------------------------------------------------------------- Final Cartesian lattice vectors (Angstroms) : 8.410161 -0.000000 0.000000 -0.000000 8.410161 0.000000 0.000000 0.000000 8.410161 Final cell parameters and derivatives : -------------------------------------------------------------------------------- a 8.410161 Angstrom dE/de1(xx) 0.000021 eV/strain b 8.410161 Angstrom dE/de2(yy) 0.000021 eV/strain c 8.410161 Angstrom dE/de3(zz) 0.000021 eV/strain alpha 90.000000 Degrees dE/de4(yz) -0.000000 eV/strain beta 90.000000 Degrees dE/de5(xz) 0.000000 eV/strain gamma 90.000000 Degrees dE/de6(xy) -0.000000 eV/strain -------------------------------------------------------------------------------- Primitive cell volume = 594.857562 Angs**3 Density of cell = 3.600856 g/cm**3 Non-primitive cell volume = 594.857562 Angs**3 Final internal derivatives : -------------------------------------------------------------------------------- No. Atomic a b c Radius Label (eV) (eV) (eV) (eV/Angs) -------------------------------------------------------------------------------- 1 Mg c 0.000000 0.000000 0.000000 0.000000 2 Mg c -0.000000 0.000000 -0.000000 0.000000 3 Mg c 0.000000 -0.000000 0.000000 0.000000 4 Mg c 0.000000 -0.000000 -0.000000 0.000000 5 Mg c 0.000000 0.000000 0.000000 0.000000 6 Mg c 0.000000 0.000000 -0.000000 0.000000 7 Mg c -0.000000 -0.000000 0.000000 0.000000 8 Mg c -0.000000 -0.000000 -0.000000 0.000000 9 Mg c -0.000000 -0.000000 -0.000000 0.000000 10 Mg c -0.000000 -0.000000 0.000000 0.000000 11 Mg c 0.000000 0.000000 -0.000000 0.000000 12 Mg c 0.000000 -0.000000 0.000000 0.000000 13 Mg c 0.000000 -0.000000 -0.000000 0.000000 14 Mg c 0.000000 -0.000000 0.000000 0.000000 15 Mg c -0.000000 -0.000000 -0.000000 0.000000 16 Mg c -0.000000 -0.000000 0.000000 0.000000 17 Mg c 0.000000 0.000000 -0.000000 0.000000 18 Mg c 0.000000 -0.000000 0.000000 0.000000 19 Mg c -0.000000 -0.000000 -0.000000 0.000000 20 Mg c -0.000000 0.000000 0.000000 0.000000 21 Mg c -0.000000 0.000000 -0.000000 0.000000 22 Mg c -0.000000 -0.000000 0.000000 0.000000 23 Mg c 0.000000 -0.000000 -0.000000 0.000000 24 Mg c 0.000000 -0.000000 0.000000 0.000000 25 Mg c 0.000000 -0.000000 0.000000 0.000000 26 Mg c 0.000000 -0.000000 -0.000000 0.000000 27 Mg c -0.000000 0.000000 0.000000 0.000000 28 Mg c -0.000000 -0.000000 -0.000000 0.000000 29 Mg c -0.000000 -0.000000 0.000000 0.000000 30 Mg c -0.000000 -0.000000 -0.000000 0.000000 31 Mg c 0.000000 -0.000000 0.000000 0.000000 32 Mg c 0.000000 -0.000000 -0.000000 0.000000 33 O c 0.000000 0.000000 -0.000000 0.000000 34 O c -0.000000 0.000000 0.000000 0.000000 35 O c -0.000000 -0.000000 -0.000000 0.000000 36 O c -0.000000 -0.000000 0.000000 0.000000 37 O c -0.000000 0.000000 -0.000000 0.000000 38 O c 0.000000 0.000000 0.000000 0.000000 39 O c 0.000000 -0.000000 -0.000000 0.000000 40 O c 0.000000 -0.000000 0.000000 0.000000 41 O c 0.000000 -0.000000 0.000000 0.000000 42 O c -0.000000 -0.000000 -0.000000 0.000000 43 O c -0.000000 0.000000 0.000000 0.000000 44 O c -0.000000 0.000000 -0.000000 0.000000 45 O c -0.000000 -0.000000 0.000000 0.000000 46 O c -0.000000 -0.000000 -0.000000 0.000000 47 O c 0.000000 0.000000 0.000000 0.000000 48 O c 0.000000 0.000000 -0.000000 0.000000 49 O c -0.000000 0.000000 0.000000 0.000000 50 O c -0.000000 0.000000 -0.000000 0.000000 51 O c 0.000000 -0.000000 0.000000 0.000000 52 O c 0.000000 -0.000000 -0.000000 0.000000 53 O c 0.000000 -0.000000 -0.000000 0.000000 54 O c -0.000000 0.000000 -0.000000 0.000000 55 O c -0.000000 -0.000000 0.000000 0.000000 56 O c -0.000000 -0.000000 -0.000000 0.000000 57 O c -0.000000 -0.000000 -0.000000 0.000000 58 O c 0.000000 -0.000000 0.000000 0.000000 59 O c 0.000000 0.000000 -0.000000 0.000000 60 O c 0.000000 0.000000 0.000000 0.000000 61 O c 0.000000 -0.000000 -0.000000 0.000000 62 O c -0.000000 -0.000000 0.000000 0.000000 63 O c -0.000000 0.000000 -0.000000 0.000000 64 O c -0.000000 0.000000 0.000000 0.000000 65 O s 0.000000 0.000000 0.000000 0.000000 66 O s 0.000000 0.000000 -0.000000 0.000000 67 O s -0.000000 -0.000000 0.000000 0.000000 68 O s -0.000000 0.000000 -0.000000 0.000000 69 O s -0.000000 0.000000 0.000000 0.000000 70 O s -0.000000 0.000000 -0.000000 0.000000 71 O s 0.000000 -0.000000 0.000000 0.000000 72 O s 0.000000 0.000000 -0.000000 0.000000 73 O s 0.000000 -0.000000 -0.000000 0.000000 74 O s 0.000000 0.000000 0.000000 0.000000 75 O s -0.000000 -0.000000 -0.000000 0.000000 76 O s -0.000000 -0.000000 0.000000 0.000000 77 O s -0.000000 -0.000000 -0.000000 0.000000 78 O s -0.000000 0.000000 0.000000 0.000000 79 O s 0.000000 -0.000000 -0.000000 0.000000 80 O s 0.000000 -0.000000 0.000000 0.000000 81 O s -0.000000 0.000000 0.000000 0.000000 82 O s -0.000000 0.000000 0.000000 0.000000 83 O s 0.000000 -0.000000 -0.000000 0.000000 84 O s 0.000000 0.000000 0.000000 0.000000 85 O s 0.000000 0.000000 0.000000 0.000000 86 O s 0.000000 0.000000 0.000000 0.000000 87 O s -0.000000 -0.000000 -0.000000 0.000000 88 O s -0.000000 0.000000 0.000000 0.000000 89 O s -0.000000 -0.000000 0.000000 0.000000 90 O s -0.000000 0.000000 -0.000000 0.000000 91 O s 0.000000 -0.000000 0.000000 0.000000 92 O s 0.000000 -0.000000 -0.000000 0.000000 93 O s 0.000000 0.000000 0.000000 0.000000 94 O s 0.000000 0.000000 -0.000000 0.000000 95 O s -0.000000 -0.000000 0.000000 0.000000 96 O s -0.000000 -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------- Maximum abs 0.000000 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------- Born effective charge tensors : ------------------------------------------------------------------------------- Atom x y z ------------------------------------------------------------------------------- 1 Mg x 1.9992 0.0000 0.0000 y 0.0000 1.9992 -0.0000 z -0.0000 0.0000 1.9992 ------------------------------------------------------------------------------- 2 Mg x 1.9992 0.0000 0.0000 y -0.0000 1.9992 0.0000 z 0.0000 -0.0000 1.9992 ------------------------------------------------------------------------------- 3 Mg x 1.9992 -0.0000 0.0000 y -0.0000 1.9992 0.0000 z -0.0000 0.0000 1.9992 ------------------------------------------------------------------------------- 4 Mg x 1.9992 -0.0000 0.0000 y 0.0000 1.9992 -0.0000 z 0.0000 0.0000 1.9992 ------------------------------------------------------------------------------- 5 Mg x 1.9992 -0.0000 0.0000 y -0.0000 1.9992 -0.0000 z 0.0000 -0.0000 1.9992 ------------------------------------------------------------------------------- 6 Mg x 1.9992 -0.0000 0.0000 y -0.0000 1.9992 -0.0000 z -0.0000 -0.0000 1.9992 ------------------------------------------------------------------------------- 7 Mg x 1.9992 0.0000 0.0000 y -0.0000 1.9992 0.0000 z 0.0000 0.0000 1.9992 ------------------------------------------------------------------------------- 8 Mg x 1.9992 -0.0000 -0.0000 y -0.0000 1.9992 0.0000 z -0.0000 0.0000 1.9992 ------------------------------------------------------------------------------- 9 Mg x 1.9992 -0.0000 0.0000 y 0.0000 1.9992 0.0000 z 0.0000 0.0000 1.9992 ------------------------------------------------------------------------------- 10 Mg x 1.9992 0.0000 0.0000 y 0.0000 1.9992 -0.0000 z 0.0000 -0.0000 1.9992 ------------------------------------------------------------------------------- 11 Mg x 1.9992 -0.0000 0.0000 y -0.0000 1.9992 -0.0000 z 0.0000 0.0000 1.9992 ------------------------------------------------------------------------------- 12 Mg x 1.9992 -0.0000 0.0000 y 0.0000 1.9992 0.0000 z 0.0000 0.0000 1.9992 ------------------------------------------------------------------------------- 13 Mg x 1.9992 -0.0000 -0.0000 y -0.0000 1.9992 0.0000 z -0.0000 0.0000 1.9992 ------------------------------------------------------------------------------- 14 Mg x 1.9992 -0.0000 0.0000 y -0.0000 1.9992 -0.0000 z 0.0000 0.0000 1.9992 ------------------------------------------------------------------------------- 15 Mg x 1.9992 0.0000 -0.0000 y 0.0000 1.9992 -0.0000 z -0.0000 -0.0000 1.9992 ------------------------------------------------------------------------------- 16 Mg x 1.9992 0.0000 0.0000 y 0.0000 1.9992 0.0000 z 0.0000 0.0000 1.9992 ------------------------------------------------------------------------------- 17 Mg x 1.9992 -0.0000 -0.0000 y 0.0000 1.9992 -0.0000 z 0.0000 0.0000 1.9992 ------------------------------------------------------------------------------- 18 Mg x 1.9992 -0.0000 0.0000 y 0.0000 1.9992 0.0000 z 0.0000 -0.0000 1.9992 ------------------------------------------------------------------------------- 19 Mg x 1.9992 -0.0000 -0.0000 y -0.0000 1.9992 0.0000 z 0.0000 -0.0000 1.9992 ------------------------------------------------------------------------------- 20 Mg x 1.9992 -0.0000 0.0000 y -0.0000 1.9992 -0.0000 z 0.0000 0.0000 1.9992 ------------------------------------------------------------------------------- 21 Mg x 1.9992 -0.0000 0.0000 y -0.0000 1.9992 0.0000 z -0.0000 0.0000 1.9992 ------------------------------------------------------------------------------- 22 Mg x 1.9992 -0.0000 -0.0000 y -0.0000 1.9992 0.0000 z 0.0000 -0.0000 1.9992 ------------------------------------------------------------------------------- 23 Mg x 1.9992 0.0000 0.0000 y 0.0000 1.9992 0.0000 z 0.0000 -0.0000 1.9992 ------------------------------------------------------------------------------- 24 Mg x 1.9992 0.0000 -0.0000 y 0.0000 1.9992 -0.0000 z 0.0000 0.0000 1.9992 ------------------------------------------------------------------------------- 25 Mg x 1.9992 0.0000 0.0000 y 0.0000 1.9992 -0.0000 z 0.0000 0.0000 1.9992 ------------------------------------------------------------------------------- 26 Mg x 1.9992 0.0000 0.0000 y 0.0000 1.9992 0.0000 z -0.0000 0.0000 1.9992 ------------------------------------------------------------------------------- 27 Mg x 1.9992 0.0000 0.0000 y -0.0000 1.9992 0.0000 z 0.0000 0.0000 1.9992 ------------------------------------------------------------------------------- 28 Mg x 1.9992 0.0000 -0.0000 y 0.0000 1.9992 -0.0000 z 0.0000 0.0000 1.9992 ------------------------------------------------------------------------------- 29 Mg x 1.9992 -0.0000 0.0000 y 0.0000 1.9992 -0.0000 z 0.0000 0.0000 1.9992 ------------------------------------------------------------------------------- 30 Mg x 1.9992 -0.0000 0.0000 y -0.0000 1.9992 0.0000 z 0.0000 -0.0000 1.9992 ------------------------------------------------------------------------------- 31 Mg x 1.9992 0.0000 0.0000 y 0.0000 1.9992 0.0000 z 0.0000 -0.0000 1.9992 ------------------------------------------------------------------------------- 32 Mg x 1.9992 -0.0000 0.0000 y 0.0000 1.9992 -0.0000 z 0.0000 0.0000 1.9992 ------------------------------------------------------------------------------- 33 O x -1.9992 -0.0000 0.0000 y 0.0000 -1.9992 0.0000 z -0.0000 0.0000 -1.9992 ------------------------------------------------------------------------------- 34 O x -1.9992 0.0000 -0.0000 y -0.0000 -1.9992 -0.0000 z 0.0000 -0.0000 -1.9992 ------------------------------------------------------------------------------- 35 O x -1.9992 0.0000 -0.0000 y -0.0000 -1.9992 -0.0000 z -0.0000 0.0000 -1.9992 ------------------------------------------------------------------------------- 36 O x -1.9992 0.0000 0.0000 y 0.0000 -1.9992 -0.0000 z 0.0000 -0.0000 -1.9992 ------------------------------------------------------------------------------- 37 O x -1.9992 0.0000 -0.0000 y 0.0000 -1.9992 0.0000 z -0.0000 -0.0000 -1.9992 ------------------------------------------------------------------------------- 38 O x -1.9992 0.0000 0.0000 y 0.0000 -1.9992 -0.0000 z -0.0000 -0.0000 -1.9992 ------------------------------------------------------------------------------- 39 O x -1.9992 0.0000 0.0000 y 0.0000 -1.9992 0.0000 z 0.0000 -0.0000 -1.9992 ------------------------------------------------------------------------------- 40 O x -1.9992 0.0000 -0.0000 y -0.0000 -1.9992 -0.0000 z -0.0000 -0.0000 -1.9992 ------------------------------------------------------------------------------- 41 O x -1.9992 -0.0000 0.0000 y 0.0000 -1.9992 0.0000 z -0.0000 0.0000 -1.9992 ------------------------------------------------------------------------------- 42 O x -1.9992 -0.0000 -0.0000 y -0.0000 -1.9992 -0.0000 z -0.0000 -0.0000 -1.9992 ------------------------------------------------------------------------------- 43 O x -1.9992 -0.0000 -0.0000 y -0.0000 -1.9992 0.0000 z 0.0000 -0.0000 -1.9992 ------------------------------------------------------------------------------- 44 O x -1.9992 0.0000 -0.0000 y 0.0000 -1.9992 -0.0000 z -0.0000 -0.0000 -1.9992 ------------------------------------------------------------------------------- 45 O x -1.9992 0.0000 -0.0000 y -0.0000 -1.9992 -0.0000 z -0.0000 0.0000 -1.9992 ------------------------------------------------------------------------------- 46 O x -1.9992 0.0000 -0.0000 y -0.0000 -1.9992 -0.0000 z -0.0000 -0.0000 -1.9992 ------------------------------------------------------------------------------- 47 O x -1.9992 -0.0000 -0.0000 y 0.0000 -1.9992 -0.0000 z -0.0000 0.0000 -1.9992 ------------------------------------------------------------------------------- 48 O x -1.9992 -0.0000 0.0000 y -0.0000 -1.9992 0.0000 z 0.0000 -0.0000 -1.9992 ------------------------------------------------------------------------------- 49 O x -1.9992 -0.0000 0.0000 y -0.0000 -1.9992 -0.0000 z -0.0000 -0.0000 -1.9992 ------------------------------------------------------------------------------- 50 O x -1.9992 -0.0000 -0.0000 y -0.0000 -1.9992 0.0000 z -0.0000 0.0000 -1.9992 ------------------------------------------------------------------------------- 51 O x -1.9992 0.0000 -0.0000 y -0.0000 -1.9992 0.0000 z 0.0000 -0.0000 -1.9992 ------------------------------------------------------------------------------- 52 O x -1.9992 -0.0000 -0.0000 y 0.0000 -1.9992 -0.0000 z -0.0000 0.0000 -1.9992 ------------------------------------------------------------------------------- 53 O x -1.9992 0.0000 -0.0000 y 0.0000 -1.9992 0.0000 z -0.0000 -0.0000 -1.9992 ------------------------------------------------------------------------------- 54 O x -1.9992 -0.0000 -0.0000 y -0.0000 -1.9992 0.0000 z 0.0000 0.0000 -1.9992 ------------------------------------------------------------------------------- 55 O x -1.9992 -0.0000 -0.0000 y 0.0000 -1.9992 -0.0000 z -0.0000 0.0000 -1.9992 ------------------------------------------------------------------------------- 56 O x -1.9992 0.0000 -0.0000 y 0.0000 -1.9992 0.0000 z -0.0000 -0.0000 -1.9992 ------------------------------------------------------------------------------- 57 O x -1.9992 -0.0000 0.0000 y -0.0000 -1.9992 0.0000 z -0.0000 -0.0000 -1.9992 ------------------------------------------------------------------------------- 58 O x -1.9992 -0.0000 -0.0000 y 0.0000 -1.9992 -0.0000 z 0.0000 0.0000 -1.9992 ------------------------------------------------------------------------------- 59 O x -1.9992 0.0000 -0.0000 y 0.0000 -1.9992 -0.0000 z -0.0000 0.0000 -1.9992 ------------------------------------------------------------------------------- 60 O x -1.9992 0.0000 -0.0000 y -0.0000 -1.9992 0.0000 z 0.0000 -0.0000 -1.9992 ------------------------------------------------------------------------------- 61 O x -1.9992 0.0000 -0.0000 y -0.0000 -1.9992 -0.0000 z 0.0000 -0.0000 -1.9992 ------------------------------------------------------------------------------- 62 O x -1.9992 0.0000 0.0000 y 0.0000 -1.9992 0.0000 z -0.0000 0.0000 -1.9992 ------------------------------------------------------------------------------- 63 O x -1.9992 -0.0000 0.0000 y -0.0000 -1.9992 0.0000 z -0.0000 0.0000 -1.9992 ------------------------------------------------------------------------------- 64 O x -1.9992 -0.0000 -0.0000 y -0.0000 -1.9992 0.0000 z -0.0000 -0.0000 -1.9992 ------------------------------------------------------------------------------- Elastic Constant Matrix: (Units=GPa) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- 1 372.9511 163.9624 163.9624 0.0000 -0.0000 -0.0000 2 163.9624 372.9511 163.9624 -0.0000 0.0000 -0.0000 3 163.9624 163.9624 372.9511 -0.0000 -0.0000 -0.0000 4 0.0000 -0.0000 -0.0000 163.9624 -0.0000 0.0000 5 -0.0000 0.0000 -0.0000 -0.0000 163.9624 0.0000 6 -0.0000 -0.0000 -0.0000 0.0000 0.0000 163.9624 ------------------------------------------------------------------------------- Elastic Compliance Matrix: (Units=1/GPa) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- 1 0.003666 -0.001119 -0.001119 -0.000000 0.000000 -0.000000 2 -0.001119 0.003666 -0.001119 0.000000 -0.000000 0.000000 3 -0.001119 -0.001119 0.003666 0.000000 0.000000 0.000000 4 -0.000000 0.000000 0.000000 0.006099 0.000000 -0.000000 5 0.000000 -0.000000 0.000000 0.000000 0.006099 -0.000000 6 -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.006099 ------------------------------------------------------------------------------- Mechanical properties : ------------------------------------------------------------------------------- Convention : Reuss Voigt Hill ------------------------------------------------------------------------------- Bulk Modulus (GPa) = 233.62528 233.62528 233.62528 Shear Modulus (GPa) = 133.55889 140.17517 136.86703 ------------------------------------------------------------------------------- Velocity S-wave (km/s) = 6.09023 6.23925 6.16519 Velocity P-wave (km/s) = 10.69275 10.80670 10.74988 ------------------------------------------------------------------------------- Compressibility (1/GPa) = 0.00428036 ------------------------------------------------------------------------------- Stress axis : x y z ------------------------------------------------------------------------------- Youngs Moduli (GPa) = 272.80958 272.80958 272.80958 ------------------------------------------------------------------------------- Poissons Ratio (x) = 0.30538 0.30538 Poissons Ratio (y) = 0.30538 0.30538 Poissons Ratio (z) = 0.30538 0.30538 ------------------------------------------------------------------------------- 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 9.07444 -0.00000 0.00000 y -0.00000 9.07444 0.00000 z 0.00000 0.00000 9.07444 -------------------------------------------------------------------------------- High frequency dielectric constant tensor : ------------------------------------------------------------------------------- x y z ------------------------------------------------------------------------------- x 2.19860 -0.00000 0.00000 y -0.00000 2.19860 0.00000 z 0.00000 0.00000 2.19860 ------------------------------------------------------------------------------- Static refractive indices : ------------------------------------------------------------------------------- 1 = 3.01238 2 = 3.01238 3 = 3.01238 ------------------------------------------------------------------------------- High frequency refractive indices : ------------------------------------------------------------------------------- 1 = 1.48277 2 = 1.48277 3 = 1.48277 ------------------------------------------------------------------------------- Phonon Calculation : Number of k points for this configuration = 1 -------------------------------------------------------------------------------- K point 1 = 0.000000 0.000000 0.000000 Weight = 1.000 -------------------------------------------------------------------------------- Frequencies (cm-1) [NB: Negative implies an imaginary mode]: -0.00 0.00 0.00 232.34 232.34 232.34 232.34 232.34 232.34 232.34 232.34 232.34 232.34 232.34 232.34 279.15 279.15 279.15 279.15 279.15 279.15 279.15 279.15 279.15 279.15 279.15 279.15 288.40 288.40 288.40 288.40 288.40 288.40 288.40 288.40 316.76 316.76 316.76 316.76 316.76 316.76 349.61 349.61 349.61 349.61 349.61 349.61 349.61 349.61 356.25 356.25 356.25 356.25 356.25 356.25 357.08 357.08 357.08 357.08 357.08 357.08 357.08 357.08 357.08 357.08 357.08 357.08 371.24 371.24 371.24 371.24 371.24 371.24 371.24 371.24 371.24 371.24 371.24 371.24 392.24 392.24 392.24 392.24 392.24 392.24 399.32 399.32 399.32 425.37 425.37 425.37 425.37 425.37 425.37 425.37 425.37 425.37 425.37 425.37 425.37 438.96 438.96 438.96 438.96 438.96 438.96 438.96 438.96 438.96 438.96 438.96 438.96 447.27 447.27 447.27 447.27 447.27 447.27 451.33 451.33 451.33 451.33 451.33 451.33 457.59 457.59 457.59 457.59 457.59 457.59 457.59 457.59 457.59 457.59 457.59 457.59 464.35 464.35 464.35 464.35 464.35 464.35 464.35 464.35 464.35 464.35 464.35 464.35 485.75 485.75 485.75 514.82 514.82 514.82 514.82 514.82 514.82 514.82 514.82 514.82 514.82 514.82 514.82 592.40 592.40 592.40 611.32 611.32 611.32 611.32 672.69 672.69 672.69 672.69 672.69 672.69 672.69 672.69 672.69 672.69 672.69 672.69 677.55 677.55 677.55 677.55 712.46 712.46 712.46 712.46 712.46 712.46 -------------------------------------------------------------------------------- Phonon properties (per mole of unit cells): Temperature = 300.000 K -------------------------------------------------------------------------------- Zero point energy = 5.040788 eV Entropy = 0.007891 eV/K = 761.324933 J/(mol.K) Helmholtz free-energy = -1311.987943 eV = -126586.769856 kJmol-1 Free energy (equipartition) = -1312.884087 eV - T*S (equipartition) = -1.549255 eV Uvib (equipartition) = 4.886030 eV Mean kinetic energy = 3.338832 eV Heat capacity - const volume = 0.011513 eV/K = 1110.791374 J/(mol.K) -------------------------------------------------------------------------------- Time to end of optimisation = 0.3906 seconds -------------------------------------------------------------------------------- Alamode Calculation : -------------------------------------------------------------------------------- Alamode directory = /Users/jdg/progs/Alamode/alamode-1.0.2/ Cubic force constants: Displacement = 0.040000 Angstrom Cutoff = 4.400000 Angstrom WARNING: Cell is too small for this cutoff! Displacements to be written to example67_disp_cubic.dat Forces to be written to example67_force_cubic.dat Computing displacement patterns.. Start of cubic displacements with shell optimisation.. Doing Displacement = 1 of 51 for atoms 1 Doing Displacement = 2 of 51 for atoms 1 1 Doing Displacement = 3 of 51 for atoms 1 2 Doing Displacement = 4 of 51 for atoms 1 2 Doing Displacement = 5 of 51 for atoms 1 2 Doing Displacement = 6 of 51 for atoms 1 2 Doing Displacement = 7 of 51 for atoms 1 5 Doing Displacement = 8 of 51 for atoms 1 5 Doing Displacement = 9 of 51 for atoms 1 9 Doing Displacement = 10 of 51 for atoms 1 9 Doing Displacement = 11 of 51 for atoms 1 9 Doing Displacement = 12 of 51 for atoms 1 9 Doing Displacement = 13 of 51 for atoms 1 17 Doing Displacement = 14 of 51 for atoms 1 17 Doing Displacement = 15 of 51 for atoms 1 17 Doing Displacement = 16 of 51 for atoms 1 17 Doing Displacement = 17 of 51 for atoms 1 17 Doing Displacement = 18 of 51 for atoms 1 17 Doing Displacement = 19 of 51 for atoms 1 17 Doing Displacement = 20 of 51 for atoms 1 33 Doing Displacement = 21 of 51 for atoms 1 33 Doing Displacement = 22 of 51 for atoms 1 33 Doing Displacement = 23 of 51 for atoms 1 33 Doing Displacement = 24 of 51 for atoms 1 33 Doing Displacement = 25 of 51 for atoms 1 33 Doing Displacement = 26 of 51 for atoms 1 33 Doing Displacement = 27 of 51 for atoms 1 33 Doing Displacement = 28 of 51 for atoms 1 41 Doing Displacement = 29 of 51 for atoms 1 41 Doing Displacement = 30 of 51 for atoms 1 41 Doing Displacement = 31 of 51 for atoms 1 41 Doing Displacement = 32 of 51 for atoms 1 41 Doing Displacement = 33 of 51 for atoms 1 41 Doing Displacement = 34 of 51 for atoms 1 49 Doing Displacement = 35 of 51 for atoms 1 49 Doing Displacement = 36 of 51 for atoms 33 Doing Displacement = 37 of 51 for atoms 33 33 Doing Displacement = 38 of 51 for atoms 33 34 Doing Displacement = 39 of 51 for atoms 33 34 Doing Displacement = 40 of 51 for atoms 33 34 Doing Displacement = 41 of 51 for atoms 33 34 Doing Displacement = 42 of 51 for atoms 33 37 Doing Displacement = 43 of 51 for atoms 33 37 Doing Displacement = 44 of 51 for atoms 33 41 Doing Displacement = 45 of 51 for atoms 33 41 Doing Displacement = 46 of 51 for atoms 33 41 Doing Displacement = 47 of 51 for atoms 33 41 Doing Displacement = 48 of 51 for atoms 33 49 Doing Displacement = 49 of 51 for atoms 33 49 Doing Displacement = 50 of 51 for atoms 33 49 Doing Displacement = 51 of 51 for atoms 33 49 Cubic displacements finished Cubic force constants fitted Anharmonic phonon calculation: Primitive cell vectors (Angstrom): 0.00000 2.10600 2.10600 2.10600 0.00000 2.10600 2.10600 2.10600 0.00000 Number of atoms in the primitive cell = 2 Shrinking factors = 10 10 10 Force constants to be read from example67_cubic.xml Thermal conductivity to be written to example67_rta.kl Peak dynamic memory used = 3.86 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- Calculation of reciprocal space energy and derivatives 1.8329 Calculation of real space energy and derivatives 36.8187 Calculation of phonons 0.0760 Calculation of force constants for Alamode 41.6998 Calculation of thermal conductivity in Alamode 210.6184 Calculation and manipulation of Hessian matrix 0.0059 Calculation of matrix inversion 0.0070 Symmetry generation of equivalent positions 0.0008 Global summation overhead 0.0003 -------------------------------------------------------------------------------- Total CPU time 252.7088 -------------------------------------------------------------------------------- Job Finished at 11:31.55 13th September 2019