******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale, Imperial College * ******************************************************************************** * Version = 1.4.43 * Last modified = 25th March 2003 * ******************************************************************************** * single - perform a single point run * * phonon - calculate phonons for final geometry * ******************************************************************************** * DLV generated input file for Model_1 * ******************************************************************************** Job Started at 19:06.28 18th February 2016 Number of CPUs = 1 Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = OMg Number of irreducible atoms/shells = 2 Total number atoms/shells = 2 Dimensionality = 3 : Bulk Cartesian lattice vectors (Angstroms) : 0.000000 2.105970 2.105970 2.105970 0.000000 2.105970 2.105970 2.105970 0.000000 Cell parameters (Angstroms/Degrees): a = 2.9783 alpha = 60.0000 b = 2.9783 beta = 60.0000 c = 2.9783 gamma = 60.0000 Initial cell volume = 18.680416 Angs**3 Shrinking factors = 1 1 1 Temperature of configuration = 300.0 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 O c 0.500000 0.500000 0.500000 -2.000000 1.000000 2 Mg c 0.000000 0.000000 0.000000 2.000000 1.000000 -------------------------------------------------------------------------------- Brillouin zone sampling points : -------------------------------------------------------------------------------- Point number x y z Weight -------------------------------------------------------------------------------- 1 0.500000 0.500000 0.500000 1.0000 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- O Core 8 16.00 -2.0000 0.730 0.000 1.360 Mg Core 12 24.31 2.0000 1.100 0.000 1.640 -------------------------------------------------------------------------------- Lattice summation method = Ewald Accuracy factor for lattice sums = 8.000 Time limit = Infinity General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential A B C D Cutoffs(Ang) 1 2 Min Max -------------------------------------------------------------------------------- O c Mg c Buckingham 0.130E+04 0.300 0.00 0.00 0.000 12.000 O c O c Buckingham 0.228E+05 0.149 27.9 0.00 0.000 12.000 -------------------------------------------------------------------------------- ******************************************************************************** * Output for configuration 1 * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 6.72119980 eV Monopole - monopole (real) = -5.11592628 eV Monopole - monopole (recip)= -42.68059111 eV Monopole - monopole (total)= -47.79651739 eV -------------------------------------------------------------------------------- Total lattice energy = -41.07531759 eV -------------------------------------------------------------------------------- Total lattice energy = -3963.1403 kJ/(mole unit cells) -------------------------------------------------------------------------------- Born effective charge tensors : ------------------------------------------------------------------------------- Atom x y z ------------------------------------------------------------------------------- 1 O x -2.0000 0.0000 0.0000 y 0.0000 -2.0000 0.0000 z 0.0000 0.0000 -2.0000 ------------------------------------------------------------------------------- 2 Mg x 2.0000 0.0000 0.0000 y 0.0000 2.0000 0.0000 z 0.0000 0.0000 2.0000 ------------------------------------------------------------------------------- Elastic Constant Matrix: (Units=GPa) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- 1 372.1322 162.8789 162.8789 0.0000 0.0000 0.0000 2 162.8789 372.1322 162.8789 0.0000 0.0000 0.0000 3 162.8789 162.8789 372.1322 0.0000 0.0000 0.0000 4 0.0000 0.0000 0.0000 162.8713 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.0000 162.8713 0.0000 6 0.0000 0.0000 0.0000 0.0000 0.0000 162.8713 ------------------------------------------------------------------------------- Elastic Compliance Matrix: (Units=1/GPa) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- 1 0.003664 -0.001115 -0.001115 0.000000 0.000000 0.000000 2 -0.001115 0.003664 -0.001115 0.000000 0.000000 0.000000 3 -0.001115 -0.001115 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 Voight Hill ------------------------------------------------------------------------------- Bulk Modulus (GPa) = 232.62999 232.62999 232.62999 Shear Modulus (GPa) = 133.20887 139.57346 136.39116 ------------------------------------------------------------------------------- Velocity S-wave (km/s) = 19.28082 19.73605 19.50976 Velocity P-wave (km/s) = 33.83599 34.18415 34.01052 ------------------------------------------------------------------------------- Compressibility (1/GPa) = 0.00042987 ------------------------------------------------------------------------------- Stress axis : x y z ------------------------------------------------------------------------------- Youngs Modulii (GPa) = 272.95840 272.95840 272.95840 ------------------------------------------------------------------------------- Poissons Ratio (x) = 0.30444 0.30444 Poissons Ratio (y) = 0.30444 0.30444 Poissons Ratio (z) = 0.30444 0.30444 ------------------------------------------------------------------------------- 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 7.83192 0.00000 0.00000 y 0.00000 7.83192 0.00000 z 0.00000 0.00000 7.83192 -------------------------------------------------------------------------------- Static refractive indices : ------------------------------------------------------------------------------- 1 = 2.79856 2 = 2.79856 3 = 2.79856 ------------------------------------------------------------------------------- Phonon Calculation : Number of k points for this configuration = 1 -------------------------------------------------------------------------------- K point 1 = 0.500000 0.500000 0.500000 Weight = 1.000 -------------------------------------------------------------------------------- Frequencies (cm-1) : 288.49 288.49 351.76 351.76 676.23 818.82 -------------------------------------------------------------------------------- Phonon properties (per mole of unit cells): Temperature = 300.000 K -------------------------------------------------------------------------------- Zero point energy = 0.172063 eV Entropy = 0.000254 eV/K = 24.518093 J/(mol.K) Helmholtz free-energy = -40.930301 eV = -3949.148006 kJmol-1 Heat capacity - const volume = 0.000350 eV/K = 33.726482 J/(mol.K) -------------------------------------------------------------------------------- Phonon density of states : -------------------------------------------------------------------------------- Frequency Density of States -------------------------------------------------------------------------------- 0.00000 | 0.000 13.00000 | 0.000 26.00000 | 0.000 39.00000 | 0.000 52.00000 | 0.000 65.00000 | 0.000 78.00000 | 0.000 91.00000 | 0.000 104.00000 | 0.000 117.00000 | 0.000 130.00000 | 0.000 143.00000 | 0.000 156.00000 | 0.000 169.00000 | 0.000 182.00000 | 0.000 195.00000 | 0.000 208.00000 | 0.000 221.00000 | 0.000 234.00000 | 0.000 247.00000 | 0.000 260.00000 | 0.000 273.00000 | 0.000 286.00000 |************************************************************ 0.333 299.00000 | 0.000 312.00000 | 0.000 325.00000 | 0.000 338.00000 | 0.000 351.00000 |************************************************************ 0.333 364.00000 | 0.000 377.00000 | 0.000 390.00000 | 0.000 403.00000 | 0.000 416.00000 | 0.000 429.00000 | 0.000 442.00000 | 0.000 455.00000 | 0.000 468.00000 | 0.000 481.00000 | 0.000 494.00000 | 0.000 507.00000 | 0.000 520.00000 | 0.000 533.00000 | 0.000 546.00000 | 0.000 559.00000 | 0.000 572.00000 | 0.000 585.00000 | 0.000 598.00000 | 0.000 611.00000 | 0.000 624.00000 | 0.000 637.00000 | 0.000 650.00000 | 0.000 663.00000 | 0.000 676.00000 |****************************** 0.167 689.00000 | 0.000 702.00000 | 0.000 715.00000 | 0.000 728.00000 | 0.000 741.00000 | 0.000 754.00000 | 0.000 767.00000 | 0.000 780.00000 | 0.000 793.00000 | 0.000 806.00000 |****************************** 0.167 819.00000 | 0.000 -------------------------------------------------------------------------------- Phonon density of states written as Model_1_1.dens Time to end of properties = 0.0020 seconds Peak dynamic memory used = 0.48 MB Timing analysis for Gulp : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- Calculation of real space energy and derivatives 0.0005 Calculation of properties 0.0002 Calculation of phonons 0.0006 -------------------------------------------------------------------------------- Total CPU time 0.0020 -------------------------------------------------------------------------------- Job Finished at 19:06.28 18th February 2016