******************************************************************************** * 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 13:54.39 4th 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 = 4 4 4 Temperature of configuration = 0.000 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 0.125000 0.125000 0.125000 0.0313 2 0.125000 0.125000 0.375000 0.0313 3 0.125000 0.125000 0.625000 0.0313 4 0.125000 0.125000 0.875000 0.0313 5 0.125000 0.375000 0.125000 0.0313 6 0.125000 0.375000 0.375000 0.0313 7 0.125000 0.375000 0.625000 0.0313 8 0.125000 0.375000 0.875000 0.0313 9 0.125000 0.625000 0.125000 0.0313 10 0.125000 0.625000 0.375000 0.0313 11 0.125000 0.625000 0.625000 0.0313 12 0.125000 0.625000 0.875000 0.0313 13 0.125000 0.875000 0.125000 0.0313 14 0.125000 0.875000 0.375000 0.0313 15 0.125000 0.875000 0.625000 0.0313 16 0.125000 0.875000 0.875000 0.0313 17 0.375000 0.125000 0.125000 0.0313 18 0.375000 0.125000 0.375000 0.0313 19 0.375000 0.125000 0.625000 0.0313 20 0.375000 0.125000 0.875000 0.0313 21 0.375000 0.375000 0.125000 0.0313 22 0.375000 0.375000 0.375000 0.0313 23 0.375000 0.375000 0.625000 0.0313 24 0.375000 0.375000 0.875000 0.0313 25 0.375000 0.625000 0.125000 0.0313 26 0.375000 0.625000 0.375000 0.0313 27 0.375000 0.625000 0.625000 0.0313 28 0.375000 0.625000 0.875000 0.0313 29 0.375000 0.875000 0.125000 0.0313 30 0.375000 0.875000 0.375000 0.0313 31 0.375000 0.875000 0.625000 0.0313 32 0.375000 0.875000 0.875000 0.0313 -------------------------------------------------------------------------------- ******************************************************************************** * 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 = 32 -------------------------------------------------------------------------------- K point 1 = 0.125000 0.125000 0.125000 Weight = 0.031 -------------------------------------------------------------------------------- Frequencies (cm-1) : 99.01 99.01 191.85 396.23 396.23 1093.77 -------------------------------------------------------------------------------- K point 2 = 0.125000 0.125000 0.375000 Weight = 0.031 -------------------------------------------------------------------------------- Frequencies (cm-1) : 225.50 280.11 365.34 417.52 440.29 958.58 -------------------------------------------------------------------------------- K point 3 = 0.125000 0.125000 0.625000 Weight = 0.031 -------------------------------------------------------------------------------- Frequencies (cm-1) : 292.07 325.09 372.79 393.03 636.83 806.60 -------------------------------------------------------------------------------- K point 4 = 0.125000 0.125000 0.875000 Weight = 0.031 -------------------------------------------------------------------------------- Frequencies (cm-1) : 198.47 202.65 329.26 402.60 409.22 1018.97 -------------------------------------------------------------------------------- K point 5 = 0.125000 0.375000 0.125000 Weight = 0.031 -------------------------------------------------------------------------------- Frequencies (cm-1) : 225.50 280.11 365.34 417.52 440.29 958.58 -------------------------------------------------------------------------------- K point 6 = 0.125000 0.375000 0.375000 Weight = 0.031 -------------------------------------------------------------------------------- Frequencies (cm-1) : 286.43 316.13 428.92 429.62 442.18 893.13 -------------------------------------------------------------------------------- K point 7 = 0.125000 0.375000 0.625000 Weight = 0.031 -------------------------------------------------------------------------------- Frequencies (cm-1) : 352.80 432.64 437.70 475.14 562.36 699.86 -------------------------------------------------------------------------------- K point 8 = 0.125000 0.375000 0.875000 Weight = 0.031 -------------------------------------------------------------------------------- Frequencies (cm-1) : 298.34 369.47 387.49 449.16 519.50 832.83 -------------------------------------------------------------------------------- K point 9 = 0.125000 0.625000 0.125000 Weight = 0.031 -------------------------------------------------------------------------------- Frequencies (cm-1) : 292.07 325.09 372.79 393.03 636.83 806.60 -------------------------------------------------------------------------------- K point 10 = 0.125000 0.625000 0.375000 Weight = 0.031 -------------------------------------------------------------------------------- Frequencies (cm-1) : 352.80 432.64 437.70 475.14 562.36 699.86 -------------------------------------------------------------------------------- K point 11 = 0.125000 0.625000 0.625000 Weight = 0.031 -------------------------------------------------------------------------------- Frequencies (cm-1) : 334.39 383.01 444.87 475.34 482.75 787.29 -------------------------------------------------------------------------------- K point 12 = 0.125000 0.625000 0.875000 Weight = 0.031 -------------------------------------------------------------------------------- Frequencies (cm-1) : 298.34 369.47 387.49 449.16 519.50 832.83 -------------------------------------------------------------------------------- K point 13 = 0.125000 0.875000 0.125000 Weight = 0.031 -------------------------------------------------------------------------------- Frequencies (cm-1) : 198.47 202.65 329.26 402.60 409.22 1018.97 -------------------------------------------------------------------------------- K point 14 = 0.125000 0.875000 0.375000 Weight = 0.031 -------------------------------------------------------------------------------- Frequencies (cm-1) : 298.34 369.47 387.49 449.16 519.50 832.83 -------------------------------------------------------------------------------- K point 15 = 0.125000 0.875000 0.625000 Weight = 0.031 -------------------------------------------------------------------------------- Frequencies (cm-1) : 298.34 369.47 387.49 449.16 519.50 832.83 -------------------------------------------------------------------------------- K point 16 = 0.125000 0.875000 0.875000 Weight = 0.031 -------------------------------------------------------------------------------- Frequencies (cm-1) : 198.47 202.65 329.26 402.60 409.22 1018.97 -------------------------------------------------------------------------------- K point 17 = 0.375000 0.125000 0.125000 Weight = 0.031 -------------------------------------------------------------------------------- Frequencies (cm-1) : 225.50 280.11 365.34 417.52 440.29 958.58 -------------------------------------------------------------------------------- K point 18 = 0.375000 0.125000 0.375000 Weight = 0.031 -------------------------------------------------------------------------------- Frequencies (cm-1) : 286.43 316.13 428.92 429.62 442.18 893.13 -------------------------------------------------------------------------------- K point 19 = 0.375000 0.125000 0.625000 Weight = 0.031 -------------------------------------------------------------------------------- Frequencies (cm-1) : 352.80 432.64 437.70 475.14 562.36 699.86 -------------------------------------------------------------------------------- K point 20 = 0.375000 0.125000 0.875000 Weight = 0.031 -------------------------------------------------------------------------------- Frequencies (cm-1) : 298.34 369.47 387.49 449.16 519.50 832.83 -------------------------------------------------------------------------------- K point 21 = 0.375000 0.375000 0.125000 Weight = 0.031 -------------------------------------------------------------------------------- Frequencies (cm-1) : 286.43 316.13 428.92 429.62 442.18 893.13 -------------------------------------------------------------------------------- K point 22 = 0.375000 0.375000 0.375000 Weight = 0.031 -------------------------------------------------------------------------------- Frequencies (cm-1) : 255.99 255.99 366.87 366.87 559.97 912.12 -------------------------------------------------------------------------------- K point 23 = 0.375000 0.375000 0.625000 Weight = 0.031 -------------------------------------------------------------------------------- Frequencies (cm-1) : 311.65 381.47 418.49 476.83 607.96 722.87 -------------------------------------------------------------------------------- K point 24 = 0.375000 0.375000 0.875000 Weight = 0.031 -------------------------------------------------------------------------------- Frequencies (cm-1) : 334.39 383.01 444.87 475.34 482.75 787.29 -------------------------------------------------------------------------------- K point 25 = 0.375000 0.625000 0.125000 Weight = 0.031 -------------------------------------------------------------------------------- Frequencies (cm-1) : 352.80 432.64 437.70 475.14 562.36 699.86 -------------------------------------------------------------------------------- K point 26 = 0.375000 0.625000 0.375000 Weight = 0.031 -------------------------------------------------------------------------------- Frequencies (cm-1) : 311.65 381.47 418.49 476.83 607.96 722.87 -------------------------------------------------------------------------------- K point 27 = 0.375000 0.625000 0.625000 Weight = 0.031 -------------------------------------------------------------------------------- Frequencies (cm-1) : 311.65 381.47 418.49 476.83 607.96 722.87 -------------------------------------------------------------------------------- K point 28 = 0.375000 0.625000 0.875000 Weight = 0.031 -------------------------------------------------------------------------------- Frequencies (cm-1) : 352.80 432.64 437.70 475.14 562.36 699.86 -------------------------------------------------------------------------------- K point 29 = 0.375000 0.875000 0.125000 Weight = 0.031 -------------------------------------------------------------------------------- Frequencies (cm-1) : 298.34 369.47 387.49 449.16 519.50 832.83 -------------------------------------------------------------------------------- K point 30 = 0.375000 0.875000 0.375000 Weight = 0.031 -------------------------------------------------------------------------------- Frequencies (cm-1) : 334.39 383.01 444.87 475.34 482.75 787.29 -------------------------------------------------------------------------------- K point 31 = 0.375000 0.875000 0.625000 Weight = 0.031 -------------------------------------------------------------------------------- Frequencies (cm-1) : 352.80 432.64 437.70 475.14 562.36 699.86 -------------------------------------------------------------------------------- K point 32 = 0.375000 0.875000 0.875000 Weight = 0.031 -------------------------------------------------------------------------------- Frequencies (cm-1) : 292.07 325.09 372.79 393.03 636.83 806.60 -------------------------------------------------------------------------------- Phonon properties (per mole of unit cells): Temperature = 0.000 K -------------------------------------------------------------------------------- Zero point energy = 0.174339 eV -------------------------------------------------------------------------------- Phonon density of states : -------------------------------------------------------------------------------- Frequency Density of States -------------------------------------------------------------------------------- 0.00000 | 0.000 18.00000 | 0.000 36.00000 | 0.000 54.00000 | 0.000 72.00000 | 0.000 90.00000 |**** 0.010 108.00000 | 0.000 126.00000 | 0.000 144.00000 | 0.000 162.00000 | 0.000 180.00000 |** 0.005 198.00000 |************* 0.031 216.00000 |****** 0.016 234.00000 | 0.000 252.00000 |**** 0.010 270.00000 |************* 0.031 288.00000 |******************** 0.047 306.00000 |************* 0.031 324.00000 |******************** 0.047 342.00000 |************* 0.031 360.00000 |******************************* 0.073 378.00000 |********************************* 0.078 396.00000 |***************** 0.042 414.00000 |************************** 0.062 432.00000 |************************************************************ 0.141 450.00000 | 0.000 468.00000 |********************************* 0.078 486.00000 | 0.000 504.00000 |************* 0.031 522.00000 | 0.000 540.00000 | 0.000 558.00000 |*************** 0.036 576.00000 | 0.000 594.00000 |****** 0.016 612.00000 | 0.000 630.00000 |****** 0.016 648.00000 | 0.000 666.00000 | 0.000 684.00000 |************* 0.031 702.00000 | 0.000 720.00000 |****** 0.016 738.00000 | 0.000 756.00000 | 0.000 774.00000 |****** 0.016 792.00000 |****** 0.016 810.00000 | 0.000 828.00000 |************* 0.031 846.00000 | 0.000 864.00000 | 0.000 882.00000 |****** 0.016 900.00000 |** 0.005 918.00000 | 0.000 936.00000 | 0.000 954.00000 |****** 0.016 972.00000 | 0.000 990.00000 | 0.000 1008.00000 |****** 0.016 1026.00000 | 0.000 1044.00000 | 0.000 1062.00000 | 0.000 1080.00000 |** 0.005 1098.00000 | 0.000 1116.00000 | 0.000 1134.00000 | 0.000 -------------------------------------------------------------------------------- Phonon density of states written as MgO_3.dens Time to end of properties = 0.0089 seconds Peak dynamic memory used = 0.58 MB Timing analysis for Gulp : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- Calculation of reciprocal space energy and derivatives 0.0012 Calculation of real space energy and derivatives 0.0057 Calculation of properties 0.0002 Calculation of phonons 0.0074 -------------------------------------------------------------------------------- Total CPU time 0.0089 -------------------------------------------------------------------------------- Job Finished at 13:54.39 4th February 2016