******************************************************************************** * 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 = 28th July 2019 * ******************************************************************************** * single - perform a single point run * * phonon - calculate phonons for final geometry * * grueneisen - Grueneisen parameters to be computed at k points * ******************************************************************************** Job Started at 15:46.05 28th July 2019 Number of CPUs = 1 Host name = M-A0034725 Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = Mg4O4 Number of irreducible atoms/shells = 12 Total number atoms/shells = 12 Dimensionality = 3 : Bulk Cartesian lattice vectors (Angstroms) : 4.212000 0.000000 0.000000 0.000000 4.212000 0.000000 0.000000 0.000000 4.212000 Cell parameters (Angstroms/Degrees): a = 4.2120 alpha = 90.0000 b = 4.2120 beta = 90.0000 c = 4.2120 gamma = 90.0000 Initial cell volume = 74.724856 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 Mg c 0.000000 0.000000 0.000000 2.00000 1.000000 2 Mg c 0.000000 0.500000 0.500000 2.00000 1.000000 3 Mg c 0.500000 0.000000 0.500000 2.00000 1.000000 4 Mg c 0.500000 0.500000 0.000000 2.00000 1.000000 5 O c 0.500000 0.500000 0.500000 0.80000 1.000000 6 O c 0.500000 0.000000 0.000000 0.80000 1.000000 7 O c 0.000000 0.500000 0.000000 0.80000 1.000000 8 O c 0.000000 0.000000 0.500000 0.80000 1.000000 9 O s 0.500000 0.500000 0.500000 -2.80000 1.000000 10 O s 0.500000 0.000000 0.000000 -2.80000 1.000000 11 O s 0.000000 0.500000 0.000000 -2.80000 1.000000 12 O s 0.000000 0.000000 0.500000 -2.80000 1.000000 -------------------------------------------------------------------------------- Brillouin zone sampling points : -------------------------------------------------------------------------------- Point number x y z Weight -------------------------------------------------------------------------------- 1 0.100000 0.200000 0.300000 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 0.800000 0.730 0.000 1.360 O Shell 8 0.00 -2.800000 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 1295.5534 eV 0.000 8.000 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 27.880000 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 * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 26.88207570 eV Monopole - monopole (real) = -57.34563089 eV Monopole - monopole (recip)= -133.83771537 eV Monopole - monopole (total)= -191.18334626 eV -------------------------------------------------------------------------------- Total lattice energy = -164.30127056 eV -------------------------------------------------------------------------------- Total lattice energy = -15852.5610 kJ/(mole unit cells) -------------------------------------------------------------------------------- Born effective charge tensors : ------------------------------------------------------------------------------- Atom x y z ------------------------------------------------------------------------------- 1 Mg x 1.9793 0.0000 0.0000 y 0.0000 1.9793 0.0000 z 0.0000 0.0000 1.9793 ------------------------------------------------------------------------------- 2 Mg x 1.9793 0.0000 0.0000 y 0.0000 1.9793 -0.0000 z 0.0000 -0.0000 1.9793 ------------------------------------------------------------------------------- 3 Mg x 1.9793 -0.0000 0.0000 y -0.0000 1.9793 -0.0000 z 0.0000 0.0000 1.9793 ------------------------------------------------------------------------------- 4 Mg x 1.9793 0.0000 -0.0000 y 0.0000 1.9793 -0.0000 z -0.0000 -0.0000 1.9793 ------------------------------------------------------------------------------- 5 O x -1.9793 -0.0000 -0.0000 y -0.0000 -1.9793 -0.0000 z -0.0000 -0.0000 -1.9793 ------------------------------------------------------------------------------- 6 O x -1.9793 -0.0000 -0.0000 y -0.0000 -1.9793 0.0000 z -0.0000 0.0000 -1.9793 ------------------------------------------------------------------------------- 7 O x -1.9793 0.0000 -0.0000 y 0.0000 -1.9793 -0.0000 z -0.0000 -0.0000 -1.9793 ------------------------------------------------------------------------------- 8 O x -1.9793 -0.0000 0.0000 y -0.0000 -1.9793 0.0000 z 0.0000 0.0000 -1.9793 ------------------------------------------------------------------------------- Elastic Constant Matrix: (Units=GPa) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- 1 372.0647 162.8690 162.8690 0.0000 0.0000 0.0000 2 162.8690 372.0647 162.8690 -0.0000 -0.0000 -0.0000 3 162.8690 162.8690 372.0647 -0.0000 -0.0000 -0.0000 4 0.0000 -0.0000 -0.0000 162.8714 -0.0000 -0.0000 5 0.0000 -0.0000 -0.0000 -0.0000 162.8714 0.0000 6 0.0000 -0.0000 -0.0000 -0.0000 0.0000 162.8714 ------------------------------------------------------------------------------- Elastic Compliance Matrix: (Units=1/GPa) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- 1 0.003664 -0.001116 -0.001116 -0.000000 -0.000000 -0.000000 2 -0.001116 0.003664 -0.001116 0.000000 -0.000000 0.000000 3 -0.001116 -0.001116 0.003664 0.000000 0.000000 0.000000 4 -0.000000 0.000000 0.000000 0.006140 0.000000 0.000000 5 -0.000000 -0.000000 0.000000 0.000000 0.006140 -0.000000 6 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.006140 ------------------------------------------------------------------------------- Mechanical properties : ------------------------------------------------------------------------------- Convention : Reuss Voigt Hill ------------------------------------------------------------------------------- Bulk Modulus (GPa) = 232.60090 232.60090 232.60090 Shear Modulus (GPa) = 133.19021 139.56197 136.37609 ------------------------------------------------------------------------------- Velocity S-wave (km/s) = 6.09683 6.24096 6.16932 Velocity P-wave (km/s) = 10.69940 10.80964 10.75466 ------------------------------------------------------------------------------- Compressibility (1/GPa) = 0.00429921 ------------------------------------------------------------------------------- Stress axis : x y z ------------------------------------------------------------------------------- Youngs Moduli (GPa) = 272.88857 272.88857 272.88857 ------------------------------------------------------------------------------- Poissons Ratio (x) = 0.30447 0.30447 Poissons Ratio (y) = 0.30447 0.30447 Poissons Ratio (z) = 0.30447 0.30447 ------------------------------------------------------------------------------- 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 8.81041 0.00000 0.00000 y 0.00000 8.81041 -0.00000 z 0.00000 -0.00000 8.81041 -------------------------------------------------------------------------------- High frequency dielectric constant tensor : ------------------------------------------------------------------------------- x y z ------------------------------------------------------------------------------- x 2.11364 0.00000 0.00000 y 0.00000 2.11364 -0.00000 z 0.00000 -0.00000 2.11364 ------------------------------------------------------------------------------- Static refractive indices : ------------------------------------------------------------------------------- 1 = 2.96823 2 = 2.96823 3 = 2.96823 ------------------------------------------------------------------------------- High frequency refractive indices : ------------------------------------------------------------------------------- 1 = 1.45384 2 = 1.45384 3 = 1.45384 ------------------------------------------------------------------------------- Phonon Calculation : Number of k points for this configuration = 1 -------------------------------------------------------------------------------- K point 1 = 0.100000 0.200000 0.300000 Weight = 1.000 -------------------------------------------------------------------------------- Frequencies (cm-1) : 163.86 186.25 293.89 306.29 317.71 324.69 334.83 384.80 385.32 407.87 415.89 423.30 423.65 427.74 444.05 455.92 464.29 478.89 479.29 499.73 567.65 604.12 649.14 781.53 Grueneisen parameters : Mode Frequency G (cm-1) (unitless) 1 163.858095 2.229954 2 186.252526 0.519993 3 293.894206 0.445074 4 306.287470 1.051057 5 317.710260 0.733931 6 324.691958 0.847950 7 334.827500 0.799122 8 384.797337 1.086132 9 385.319389 2.287909 10 407.866402 2.389134 11 415.889738 2.062314 12 423.295790 1.784945 13 423.645385 2.046565 14 427.742697 1.551272 15 444.049545 2.043093 16 455.915973 1.834093 17 464.290038 1.872875 18 478.886929 2.141183 19 479.293628 1.558311 20 499.729366 0.590251 21 567.646613 0.289577 22 604.117601 0.285836 23 649.140395 0.304189 24 781.532700 0.473633 -------------------------------------------------------------------------------- Phonon properties (per mole of unit cells): Temperature = 0.000 K -------------------------------------------------------------------------------- Zero point energy = 0.633606 eV -------------------------------------------------------------------------------- Time to end of properties = 0.0105 seconds Peak dynamic memory used = 1.81 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- Calculation of reciprocal space energy and derivatives 0.0008 Calculation of real space energy and derivatives 0.0021 Calculation of phonons 0.0043 -------------------------------------------------------------------------------- Total CPU time 0.0105 -------------------------------------------------------------------------------- Job Finished at 15:46.05 28th July 2019