******************************************************************************** * 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 16:28.17 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 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 0.500000 0.250000 0.750000 0.0200 2 0.500000 0.277778 0.722222 0.0200 3 0.500000 0.305556 0.694444 0.0200 4 0.500000 0.333333 0.666667 0.0200 5 0.500000 0.361111 0.638889 0.0200 6 0.500000 0.388889 0.611111 0.0200 7 0.500000 0.416667 0.583333 0.0200 8 0.500000 0.444444 0.555556 0.0200 9 0.500000 0.472222 0.527778 0.0200 10 0.500000 0.500000 0.500000 0.0200 11 0.500000 0.500000 0.500000 0.0200 12 0.444444 0.444444 0.444444 0.0200 13 0.388889 0.388889 0.388889 0.0200 14 0.333333 0.333333 0.333333 0.0200 15 0.277778 0.277778 0.277778 0.0200 16 0.222222 0.222222 0.222222 0.0200 17 0.166667 0.166667 0.166667 0.0200 18 0.111111 0.111111 0.111111 0.0200 19 0.055556 0.055556 0.055556 0.0200 20 0.000000 0.000000 0.000000 0.0200 21 0.000000 0.000000 0.000000 0.0200 22 0.055556 0.000000 0.055556 0.0200 23 0.111111 0.000000 0.111111 0.0200 24 0.166667 0.000000 0.166667 0.0200 25 0.222222 0.000000 0.222222 0.0200 26 0.277778 0.000000 0.277778 0.0200 27 0.333333 0.000000 0.333333 0.0200 28 0.388889 0.000000 0.388889 0.0200 29 0.444444 0.000000 0.444444 0.0200 30 0.500000 0.000000 0.500000 0.0200 31 0.500000 0.000000 0.500000 0.0200 32 0.500000 0.027778 0.527778 0.0200 33 0.500000 0.055556 0.555556 0.0200 34 0.500000 0.083333 0.583333 0.0200 35 0.500000 0.111111 0.611111 0.0200 36 0.500000 0.138889 0.638889 0.0200 37 0.500000 0.166667 0.666667 0.0200 38 0.500000 0.194444 0.694444 0.0200 39 0.500000 0.222222 0.722222 0.0200 40 0.500000 0.250000 0.750000 0.0200 41 0.500000 0.250000 0.750000 0.0200 42 0.486111 0.263889 0.750000 0.0200 43 0.472222 0.277778 0.750000 0.0200 44 0.458333 0.291667 0.750000 0.0200 45 0.444444 0.305556 0.750000 0.0200 46 0.430556 0.319444 0.750000 0.0200 47 0.416667 0.333333 0.750000 0.0200 48 0.402778 0.347222 0.750000 0.0200 49 0.388889 0.361111 0.750000 0.0200 50 0.375000 0.375000 0.750000 0.0200 -------------------------------------------------------------------------------- ******************************************************************************** * 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 : K direction for n-a correction at gamma = 1.00000 1.00000 1.00000 Number of k points for this configuration = 50 -------------------------------------------------------------------------------- K point 1 = 0.500000 0.250000 0.750000 Weight = 0.020 -------------------------------------------------------------------------------- Frequencies (cm-1) : 391.86 454.91 454.91 474.46 608.81 608.81 -------------------------------------------------------------------------------- K point 2 = 0.500000 0.277778 0.722222 Weight = 0.020 -------------------------------------------------------------------------------- Frequencies (cm-1) : 383.04 450.99 461.87 465.29 607.67 620.40 -------------------------------------------------------------------------------- K point 3 = 0.500000 0.305556 0.694444 Weight = 0.020 -------------------------------------------------------------------------------- Frequencies (cm-1) : 364.80 439.18 444.90 472.68 606.17 648.07 -------------------------------------------------------------------------------- K point 4 = 0.500000 0.333333 0.666667 Weight = 0.020 -------------------------------------------------------------------------------- Frequencies (cm-1) : 345.31 418.43 423.95 474.62 609.15 682.21 -------------------------------------------------------------------------------- K point 5 = 0.500000 0.361111 0.638889 Weight = 0.020 -------------------------------------------------------------------------------- Frequencies (cm-1) : 327.60 393.44 403.26 462.27 619.67 717.39 -------------------------------------------------------------------------------- K point 6 = 0.500000 0.388889 0.611111 Weight = 0.020 -------------------------------------------------------------------------------- Frequencies (cm-1) : 312.84 366.18 384.59 438.31 635.16 750.35 -------------------------------------------------------------------------------- K point 7 = 0.500000 0.416667 0.583333 Weight = 0.020 -------------------------------------------------------------------------------- Frequencies (cm-1) : 301.55 338.04 370.03 408.89 651.19 778.68 -------------------------------------------------------------------------------- K point 8 = 0.500000 0.444444 0.555556 Weight = 0.020 -------------------------------------------------------------------------------- Frequencies (cm-1) : 293.89 312.81 359.80 380.50 664.53 800.45 -------------------------------------------------------------------------------- K point 9 = 0.500000 0.472222 0.527778 Weight = 0.020 -------------------------------------------------------------------------------- Frequencies (cm-1) : 289.72 294.97 353.75 359.57 673.22 814.15 -------------------------------------------------------------------------------- K point 10 = 0.500000 0.500000 0.500000 Weight = 0.020 -------------------------------------------------------------------------------- Frequencies (cm-1) : 288.49 288.49 351.76 351.76 676.23 818.82 -------------------------------------------------------------------------------- K point 11 = 0.500000 0.500000 0.500000 Weight = 0.020 -------------------------------------------------------------------------------- Frequencies (cm-1) : 288.49 288.49 351.76 351.76 676.23 818.82 -------------------------------------------------------------------------------- K point 12 = 0.444444 0.444444 0.444444 Weight = 0.020 -------------------------------------------------------------------------------- Frequencies (cm-1) : 280.94 280.94 355.84 355.84 643.83 846.70 -------------------------------------------------------------------------------- K point 13 = 0.388889 0.388889 0.388889 Weight = 0.020 -------------------------------------------------------------------------------- Frequencies (cm-1) : 261.95 261.95 364.53 364.53 578.29 898.62 -------------------------------------------------------------------------------- K point 14 = 0.333333 0.333333 0.333333 Weight = 0.020 -------------------------------------------------------------------------------- Frequencies (cm-1) : 235.87 235.87 373.69 373.69 502.53 951.64 -------------------------------------------------------------------------------- K point 15 = 0.277778 0.277778 0.277778 Weight = 0.020 -------------------------------------------------------------------------------- Frequencies (cm-1) : 204.62 204.62 381.77 381.77 422.27 999.94 -------------------------------------------------------------------------------- K point 16 = 0.222222 0.222222 0.222222 Weight = 0.020 -------------------------------------------------------------------------------- Frequencies (cm-1) : 169.13 169.13 339.56 388.37 388.37 1041.34 -------------------------------------------------------------------------------- K point 17 = 0.166667 0.166667 0.166667 Weight = 0.020 -------------------------------------------------------------------------------- Frequencies (cm-1) : 130.13 130.13 255.45 393.43 393.43 1074.63 -------------------------------------------------------------------------------- K point 18 = 0.111111 0.111111 0.111111 Weight = 0.020 -------------------------------------------------------------------------------- Frequencies (cm-1) : 88.36 88.36 170.59 396.98 396.98 1098.99 -------------------------------------------------------------------------------- K point 19 = 0.055556 0.055556 0.055556 Weight = 0.020 -------------------------------------------------------------------------------- Frequencies (cm-1) : 44.67 44.67 85.36 399.09 399.09 1113.84 -------------------------------------------------------------------------------- K point 20 = 0.000000 0.000000 0.000000 Weight = 0.020 -------------------------------------------------------------------------------- Frequencies (cm-1) : 0.00 0.00 0.00 399.79 399.79 1118.83 -------------------------------------------------------------------------------- K point 21 = 0.000000 0.000000 0.000000 Weight = 0.020 -------------------------------------------------------------------------------- Frequencies (cm-1) : 0.00 0.00 0.00 399.79 399.79 1118.83 -------------------------------------------------------------------------------- K point 22 = 0.055556 0.000000 0.055556 Weight = 0.020 -------------------------------------------------------------------------------- Frequencies (cm-1) : 59.07 59.07 89.13 401.36 401.36 1110.42 -------------------------------------------------------------------------------- K point 23 = 0.111111 0.000000 0.111111 Weight = 0.020 -------------------------------------------------------------------------------- Frequencies (cm-1) : 116.63 116.63 174.99 405.91 405.91 1085.88 -------------------------------------------------------------------------------- K point 24 = 0.166667 0.000000 0.166667 Weight = 0.020 -------------------------------------------------------------------------------- Frequencies (cm-1) : 171.08 171.08 254.53 412.94 412.94 1047.25 -------------------------------------------------------------------------------- K point 25 = 0.222222 0.000000 0.222222 Weight = 0.020 -------------------------------------------------------------------------------- Frequencies (cm-1) : 220.75 220.75 325.03 421.72 421.72 997.98 -------------------------------------------------------------------------------- K point 26 = 0.277778 0.000000 0.277778 Weight = 0.020 -------------------------------------------------------------------------------- Frequencies (cm-1) : 263.88 263.88 384.35 431.39 431.39 942.96 -------------------------------------------------------------------------------- K point 27 = 0.333333 0.000000 0.333333 Weight = 0.020 -------------------------------------------------------------------------------- Frequencies (cm-1) : 298.83 298.83 431.01 440.94 440.94 888.45 -------------------------------------------------------------------------------- K point 28 = 0.388889 0.000000 0.388889 Weight = 0.020 -------------------------------------------------------------------------------- Frequencies (cm-1) : 324.34 324.34 449.23 449.23 464.18 841.74 -------------------------------------------------------------------------------- K point 29 = 0.444444 0.000000 0.444444 Weight = 0.020 -------------------------------------------------------------------------------- Frequencies (cm-1) : 339.74 339.74 454.97 454.97 483.77 810.08 -------------------------------------------------------------------------------- K point 30 = 0.500000 0.000000 0.500000 Weight = 0.020 -------------------------------------------------------------------------------- Frequencies (cm-1) : 344.86 344.86 457.04 457.04 490.20 798.86 -------------------------------------------------------------------------------- K point 31 = 0.500000 0.000000 0.500000 Weight = 0.020 -------------------------------------------------------------------------------- Frequencies (cm-1) : 344.86 344.86 457.04 457.04 490.20 798.86 -------------------------------------------------------------------------------- K point 32 = 0.500000 0.027778 0.527778 Weight = 0.020 -------------------------------------------------------------------------------- Frequencies (cm-1) : 346.29 348.39 457.65 458.17 489.73 796.00 -------------------------------------------------------------------------------- K point 33 = 0.500000 0.055556 0.555556 Weight = 0.020 -------------------------------------------------------------------------------- Frequencies (cm-1) : 350.37 358.45 459.40 461.70 488.32 787.50 -------------------------------------------------------------------------------- K point 34 = 0.500000 0.083333 0.583333 Weight = 0.020 -------------------------------------------------------------------------------- Frequencies (cm-1) : 356.62 373.61 461.98 468.16 486.01 773.61 -------------------------------------------------------------------------------- K point 35 = 0.500000 0.111111 0.611111 Weight = 0.020 -------------------------------------------------------------------------------- Frequencies (cm-1) : 364.25 391.52 465.01 478.58 482.82 754.74 -------------------------------------------------------------------------------- K point 36 = 0.500000 0.138889 0.638889 Weight = 0.020 -------------------------------------------------------------------------------- Frequencies (cm-1) : 372.38 409.30 468.06 478.80 494.40 731.43 -------------------------------------------------------------------------------- K point 37 = 0.500000 0.166667 0.666667 Weight = 0.020 -------------------------------------------------------------------------------- Frequencies (cm-1) : 380.04 424.59 470.74 473.99 516.55 704.35 -------------------------------------------------------------------------------- K point 38 = 0.500000 0.194444 0.694444 Weight = 0.020 -------------------------------------------------------------------------------- Frequencies (cm-1) : 386.31 436.81 468.42 472.78 544.29 674.27 -------------------------------------------------------------------------------- K point 39 = 0.500000 0.222222 0.722222 Weight = 0.020 -------------------------------------------------------------------------------- Frequencies (cm-1) : 390.43 446.65 462.09 474.04 575.69 642.08 -------------------------------------------------------------------------------- K point 40 = 0.500000 0.250000 0.750000 Weight = 0.020 -------------------------------------------------------------------------------- Frequencies (cm-1) : 391.86 454.91 454.91 474.46 608.81 608.81 -------------------------------------------------------------------------------- K point 41 = 0.500000 0.250000 0.750000 Weight = 0.020 -------------------------------------------------------------------------------- Frequencies (cm-1) : 391.86 454.91 454.91 474.46 608.81 608.81 -------------------------------------------------------------------------------- K point 42 = 0.486111 0.263889 0.750000 Weight = 0.020 -------------------------------------------------------------------------------- Frequencies (cm-1) : 390.13 451.76 458.49 473.01 594.17 624.99 -------------------------------------------------------------------------------- K point 43 = 0.472222 0.277778 0.750000 Weight = 0.020 -------------------------------------------------------------------------------- Frequencies (cm-1) : 384.81 450.03 461.60 468.70 584.04 639.92 -------------------------------------------------------------------------------- K point 44 = 0.458333 0.291667 0.750000 Weight = 0.020 -------------------------------------------------------------------------------- Frequencies (cm-1) : 376.42 448.66 462.96 464.26 578.20 653.36 -------------------------------------------------------------------------------- K point 45 = 0.444444 0.305556 0.750000 Weight = 0.020 -------------------------------------------------------------------------------- Frequencies (cm-1) : 366.10 444.72 459.41 466.51 575.61 665.10 -------------------------------------------------------------------------------- K point 46 = 0.430556 0.319444 0.750000 Weight = 0.020 -------------------------------------------------------------------------------- Frequencies (cm-1) : 355.18 437.74 459.30 468.34 575.02 674.97 -------------------------------------------------------------------------------- K point 47 = 0.416667 0.333333 0.750000 Weight = 0.020 -------------------------------------------------------------------------------- Frequencies (cm-1) : 344.97 430.61 460.41 469.76 575.42 682.80 -------------------------------------------------------------------------------- K point 48 = 0.402778 0.347222 0.750000 Weight = 0.020 -------------------------------------------------------------------------------- Frequencies (cm-1) : 336.67 424.90 461.59 470.78 576.10 688.48 -------------------------------------------------------------------------------- K point 49 = 0.388889 0.361111 0.750000 Weight = 0.020 -------------------------------------------------------------------------------- Frequencies (cm-1) : 331.26 421.29 462.41 471.39 576.66 691.92 -------------------------------------------------------------------------------- K point 50 = 0.375000 0.375000 0.750000 Weight = 0.020 -------------------------------------------------------------------------------- Frequencies (cm-1) : 329.38 420.05 462.69 471.59 576.87 693.07 -------------------------------------------------------------------------------- Phonon properties (per mole of unit cells): Temperature = 0.000 K -------------------------------------------------------------------------------- Zero point energy = 0.171536 eV -------------------------------------------------------------------------------- Phonon density of states : -------------------------------------------------------------------------------- Frequency Density of States -------------------------------------------------------------------------------- 0.00000 |****** 0.013 18.00000 | 0.000 36.00000 |*** 0.007 54.00000 |*** 0.007 72.00000 |****** 0.013 90.00000 | 0.000 108.00000 |*** 0.007 126.00000 |*** 0.007 144.00000 | 0.000 162.00000 |********* 0.020 180.00000 | 0.000 198.00000 |*** 0.007 216.00000 |*** 0.007 234.00000 |*** 0.007 252.00000 |********* 0.020 270.00000 |*** 0.007 288.00000 |**************** 0.034 306.00000 |*** 0.007 324.00000 |***************** 0.037 342.00000 |********************************** 0.070 360.00000 |******************* 0.040 378.00000 |******************************** 0.067 396.00000 |*************************** 0.057 414.00000 |********************* 0.044 432.00000 |******************* 0.040 450.00000 |*********************************************************** 0.124 468.00000 |************************************* 0.077 486.00000 |*********** 0.023 504.00000 |* 0.003 522.00000 | 0.000 540.00000 |* 0.003 558.00000 |****** 0.013 576.00000 |********* 0.020 594.00000 |**************** 0.034 612.00000 |**** 0.010 630.00000 |****** 0.013 648.00000 |******** 0.017 666.00000 |*********** 0.023 684.00000 |**** 0.010 702.00000 |*** 0.007 720.00000 |* 0.003 738.00000 |*** 0.007 756.00000 |* 0.003 774.00000 |*** 0.007 792.00000 |****** 0.013 810.00000 |****** 0.013 828.00000 |* 0.003 846.00000 |* 0.003 864.00000 | 0.000 882.00000 |*** 0.007 900.00000 | 0.000 918.00000 | 0.000 936.00000 |*** 0.007 954.00000 | 0.000 972.00000 | 0.000 990.00000 |*** 0.007 1008.00000 | 0.000 1026.00000 |* 0.003 1044.00000 |* 0.003 1062.00000 |* 0.003 1080.00000 |* 0.003 1098.00000 |**** 0.010 1116.00000 |*** 0.007 1134.00000 | 0.000 -------------------------------------------------------------------------------- Phonon density of states written as Model_1_0.dens Phonon dispersion curves : -------------------------------------------------------------------------------- Section number = 1 -------------------------------------------------------------------------------- Frequency Phonon dispersion -------------------------------------------------------------------------------- 1083.68 | 1038.52 | 993.37 | 948.22 | 903.06 | 857.91 | 812.76 | * * 767.61 | * * 722.45 | * 677.30 | * * 632.15 | * * * * * * 586.99 | * * * * * 541.84 | 496.69 | 451.53 | * * * * * 406.38 | * * * * * 361.23 | * * * * * * * 316.07 | * * * * * * 270.92 | * * * * * 225.77 | 180.61 | 135.46 | 90.31 | 45.15 | 0.00 | -------------------------------------------------------------------------------- Section number = 2 -------------------------------------------------------------------------------- Frequency Phonon dispersion -------------------------------------------------------------------------------- 1083.68 | * * * 1038.52 | * * 993.37 | * 948.22 | * 903.06 | 857.91 | * 812.76 | * * 767.61 | 722.45 | 677.30 | 632.15 | * * 586.99 | 541.84 | * 496.69 | * 451.53 | 406.38 | * 361.23 | * * * * * * * * 316.07 | * * * 270.92 | * * 225.77 | * * * 180.61 | * 135.46 | * * 90.31 | * 45.15 | * * 0.00 | * * -------------------------------------------------------------------------------- Section number = 3 -------------------------------------------------------------------------------- Frequency Phonon dispersion -------------------------------------------------------------------------------- 1083.68 | * * * 1038.52 | * 993.37 | * 948.22 | 903.06 | * 857.91 | * 812.76 | * 767.61 | * * 722.45 | 677.30 | 632.15 | 586.99 | 541.84 | 496.69 | 451.53 | * * * 406.38 | * * * * * 361.23 | * * * * 316.07 | * * * * 270.92 | * 225.77 | * * 180.61 | * 135.46 | * * 90.31 | * 45.15 | * 0.00 | * -------------------------------------------------------------------------------- Section number = 4 -------------------------------------------------------------------------------- Frequency Phonon dispersion -------------------------------------------------------------------------------- 1083.68 | 1038.52 | 993.37 | 948.22 | 903.06 | 857.91 | 812.76 | 767.61 | * * * * 722.45 | * * 677.30 | * 632.15 | * * 586.99 | * 541.84 | * * 496.69 | * 451.53 | * * * * * * * * * * 406.38 | * * * * 361.23 | * * * * * * * 316.07 | * * * * 270.92 | 225.77 | 180.61 | 135.46 | 90.31 | 45.15 | 0.00 | -------------------------------------------------------------------------------- Section number = 5 -------------------------------------------------------------------------------- Frequency Phonon dispersion -------------------------------------------------------------------------------- 1083.68 | 1038.52 | 993.37 | 948.22 | 903.06 | 857.91 | 812.76 | 767.61 | 722.45 | 677.30 | * * * * 632.15 | * * * * 586.99 | * * 541.84 | * * * * * * * * 496.69 | 451.53 | * * * * * * * * * * 406.38 | * * * * * * * * 361.23 | * * * * * 316.07 | * * * * * 270.92 | 225.77 | 180.61 | 135.46 | 90.31 | 45.15 | 0.00 | -------------------------------------------------------------------------------- Phonon dispersion written as Model_1_0.disp Time to end of properties = 0.0152 seconds Peak dynamic memory used = 0.61 MB Timing analysis for Gulp : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- Calculation of reciprocal space energy and derivatives 0.0021 Calculation of real space energy and derivatives 0.0095 Calculation of properties 0.0002 Calculation of phonons 0.0136 Matrix diagonalisation 0.0002 -------------------------------------------------------------------------------- Total CPU time 0.0152 -------------------------------------------------------------------------------- Job Finished at 16:28.17 18th February 2016