******************************************************************************** * 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 MgO * ******************************************************************************** Job Started at 15:07.15 3rd March 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 = 3 3 3 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 0.166667 0.166667 0.166667 0.0741 2 0.166667 0.166667 0.500000 0.0741 3 0.166667 0.166667 0.833333 0.0741 4 0.166667 0.500000 0.166667 0.0741 5 0.166667 0.500000 0.500000 0.0741 6 0.166667 0.500000 0.833333 0.0741 7 0.166667 0.833333 0.166667 0.0741 8 0.166667 0.833333 0.500000 0.0741 9 0.166667 0.833333 0.833333 0.0741 10 0.500000 0.166667 0.166667 0.0370 11 0.500000 0.166667 0.500000 0.0370 12 0.500000 0.166667 0.833333 0.0370 13 0.500000 0.500000 0.166667 0.0370 14 0.500000 0.500000 0.500000 0.0370 15 0.500000 0.500000 0.833333 0.0370 16 0.500000 0.833333 0.166667 0.0370 17 0.500000 0.833333 0.500000 0.0370 18 0.500000 0.833333 0.833333 0.0370 -------------------------------------------------------------------------------- ******************************************************************************** * 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 = 18 -------------------------------------------------------------------------------- K point 1 = 0.166667 0.166667 0.166667 Weight = 0.074 -------------------------------------------------------------------------------- Frequencies (cm-1) : 130.13 130.13 255.45 393.43 393.43 1074.63 -------------------------------------------------------------------------------- K point 2 = 0.166667 0.166667 0.500000 Weight = 0.074 -------------------------------------------------------------------------------- Frequencies (cm-1) : 282.33 351.00 358.46 436.58 551.79 845.90 -------------------------------------------------------------------------------- K point 3 = 0.166667 0.166667 0.833333 Weight = 0.074 -------------------------------------------------------------------------------- Frequencies (cm-1) : 248.88 270.51 404.49 413.00 422.75 949.22 -------------------------------------------------------------------------------- K point 4 = 0.166667 0.500000 0.166667 Weight = 0.074 -------------------------------------------------------------------------------- Frequencies (cm-1) : 282.33 351.00 358.46 436.58 551.79 845.90 -------------------------------------------------------------------------------- K point 5 = 0.166667 0.500000 0.500000 Weight = 0.074 -------------------------------------------------------------------------------- Frequencies (cm-1) : 327.15 397.23 435.88 472.80 495.54 782.38 -------------------------------------------------------------------------------- K point 6 = 0.166667 0.500000 0.833333 Weight = 0.074 -------------------------------------------------------------------------------- Frequencies (cm-1) : 345.31 418.43 423.95 474.62 609.15 682.21 -------------------------------------------------------------------------------- K point 7 = 0.166667 0.833333 0.166667 Weight = 0.074 -------------------------------------------------------------------------------- Frequencies (cm-1) : 248.88 270.51 404.49 413.00 422.75 949.22 -------------------------------------------------------------------------------- K point 8 = 0.166667 0.833333 0.500000 Weight = 0.074 -------------------------------------------------------------------------------- Frequencies (cm-1) : 345.31 418.43 423.95 474.62 609.15 682.21 -------------------------------------------------------------------------------- K point 9 = 0.166667 0.833333 0.833333 Weight = 0.074 -------------------------------------------------------------------------------- Frequencies (cm-1) : 248.88 270.51 404.49 413.00 422.75 949.22 -------------------------------------------------------------------------------- K point 10 = 0.500000 0.166667 0.166667 Weight = 0.037 -------------------------------------------------------------------------------- Frequencies (cm-1) : 282.33 351.00 358.46 436.58 551.79 845.90 -------------------------------------------------------------------------------- K point 11 = 0.500000 0.166667 0.500000 Weight = 0.037 -------------------------------------------------------------------------------- Frequencies (cm-1) : 327.15 397.23 435.88 472.80 495.54 782.38 -------------------------------------------------------------------------------- K point 12 = 0.500000 0.166667 0.833333 Weight = 0.037 -------------------------------------------------------------------------------- Frequencies (cm-1) : 345.31 418.43 423.95 474.62 609.15 682.21 -------------------------------------------------------------------------------- K point 13 = 0.500000 0.500000 0.166667 Weight = 0.037 -------------------------------------------------------------------------------- Frequencies (cm-1) : 327.15 397.23 435.88 472.80 495.54 782.38 -------------------------------------------------------------------------------- K point 14 = 0.500000 0.500000 0.500000 Weight = 0.037 -------------------------------------------------------------------------------- Frequencies (cm-1) : 288.49 288.49 351.76 351.76 676.23 818.82 -------------------------------------------------------------------------------- K point 15 = 0.500000 0.500000 0.833333 Weight = 0.037 -------------------------------------------------------------------------------- Frequencies (cm-1) : 327.15 397.23 435.88 472.80 495.54 782.38 -------------------------------------------------------------------------------- K point 16 = 0.500000 0.833333 0.166667 Weight = 0.037 -------------------------------------------------------------------------------- Frequencies (cm-1) : 345.31 418.43 423.95 474.62 609.15 682.21 -------------------------------------------------------------------------------- K point 17 = 0.500000 0.833333 0.500000 Weight = 0.037 -------------------------------------------------------------------------------- Frequencies (cm-1) : 327.15 397.23 435.88 472.80 495.54 782.38 -------------------------------------------------------------------------------- K point 18 = 0.500000 0.833333 0.833333 Weight = 0.037 -------------------------------------------------------------------------------- Frequencies (cm-1) : 282.33 351.00 358.46 436.58 551.79 845.90 -------------------------------------------------------------------------------- Phonon properties (per mole of unit cells): Temperature = 300.000 K -------------------------------------------------------------------------------- Zero point energy = 0.174331 eV Entropy = 0.000242 eV/K = 23.345366 J/(mol.K) Helmholtz free-energy = -40.926432 eV = -3948.774713 kJmol-1 Heat capacity - const volume = 0.000347 eV/K = 33.465826 J/(mol.K) -------------------------------------------------------------------------------- Phonon density of states : -------------------------------------------------------------------------------- Frequency Density of States -------------------------------------------------------------------------------- 0.00000 | 0.000 17.00000 | 0.000 34.00000 | 0.000 51.00000 | 0.000 68.00000 | 0.000 85.00000 | 0.000 102.00000 | 0.000 119.00000 |********** 0.025 136.00000 | 0.000 153.00000 | 0.000 170.00000 | 0.000 187.00000 | 0.000 204.00000 | 0.000 221.00000 | 0.000 238.00000 |*************** 0.037 255.00000 |******************** 0.049 272.00000 |******************** 0.049 289.00000 | 0.000 306.00000 | 0.000 323.00000 |*************** 0.037 340.00000 |*********************************** 0.086 357.00000 |*************** 0.037 374.00000 | 0.000 391.00000 |**************************************** 0.099 408.00000 |************************************************************ 0.148 425.00000 |****************************** 0.074 442.00000 | 0.000 459.00000 |****************************** 0.074 476.00000 | 0.000 493.00000 |*************** 0.037 510.00000 | 0.000 527.00000 | 0.000 544.00000 |*************** 0.037 561.00000 | 0.000 578.00000 | 0.000 595.00000 |*************** 0.037 612.00000 | 0.000 629.00000 | 0.000 646.00000 | 0.000 663.00000 |** 0.006 680.00000 |*************** 0.037 697.00000 | 0.000 714.00000 | 0.000 731.00000 | 0.000 748.00000 | 0.000 765.00000 | 0.000 782.00000 |*************** 0.037 799.00000 | 0.000 816.00000 |** 0.006 833.00000 |*************** 0.037 850.00000 | 0.000 867.00000 | 0.000 884.00000 | 0.000 901.00000 | 0.000 918.00000 | 0.000 935.00000 |*************** 0.037 952.00000 | 0.000 969.00000 | 0.000 986.00000 | 0.000 1003.00000 | 0.000 1020.00000 | 0.000 1037.00000 | 0.000 1054.00000 | 0.000 1071.00000 |***** 0.012 -------------------------------------------------------------------------------- Phonon density of states written as MgO_10.dens Time to end of properties = 0.0061 seconds Peak dynamic memory used = 0.53 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 0.0036 Calculation of properties 0.0002 Calculation of phonons 0.0047 -------------------------------------------------------------------------------- Total CPU time 0.0062 -------------------------------------------------------------------------------- Job Finished at 15:07.15 3rd March 2016