******************************************************************************* * 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 13:52.05 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 = 2 2 2 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 0.250000 0.250000 0.250000 0.2500 2 0.250000 0.250000 0.750000 0.2500 3 0.250000 0.750000 0.250000 0.2500 4 0.250000 0.750000 0.750000 0.2500 -------------------------------------------------------------------------------- ******************************************************************************** * 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 = 4 -------------------------------------------------------------------------------- K point 1 = 0.250000 0.250000 0.250000 Weight = 0.250 -------------------------------------------------------------------------------- Frequencies (cm-1) : 187.36 187.36 381.15 385.27 385.27 1021.59 -------------------------------------------------------------------------------- K point 2 = 0.250000 0.250000 0.750000 Weight = 0.250 -------------------------------------------------------------------------------- Frequencies (cm-1) : 310.60 387.22 412.48 457.37 546.79 783.08 -------------------------------------------------------------------------------- K point 3 = 0.250000 0.750000 0.250000 Weight = 0.250 -------------------------------------------------------------------------------- Frequencies (cm-1) : 310.60 387.22 412.48 457.37 546.79 783.08 -------------------------------------------------------------------------------- K point 4 = 0.250000 0.750000 0.750000 Weight = 0.250 -------------------------------------------------------------------------------- Frequencies (cm-1) : 310.60 387.22 412.48 457.37 546.79 783.08 -------------------------------------------------------------------------------- Phonon properties (per mole of unit cells): Temperature = 0.000 K -------------------------------------------------------------------------------- Zero point energy = 0.174209 eV -------------------------------------------------------------------------------- Phonon density of states : -------------------------------------------------------------------------------- Frequency Density of States -------------------------------------------------------------------------------- 0.00000 | 0.000 16.00000 | 0.000 32.00000 | 0.000 48.00000 | 0.000 64.00000 | 0.000 80.00000 | 0.000 96.00000 | 0.000 112.00000 | 0.000 128.00000 | 0.000 144.00000 | 0.000 160.00000 | 0.000 176.00000 |************************ 0.083 192.00000 | 0.000 208.00000 | 0.000 224.00000 | 0.000 240.00000 | 0.000 256.00000 | 0.000 272.00000 | 0.000 288.00000 | 0.000 304.00000 |************************************ 0.125 320.00000 | 0.000 336.00000 | 0.000 352.00000 | 0.000 368.00000 |************ 0.042 384.00000 |************************************************************ 0.208 400.00000 |************************************ 0.125 416.00000 | 0.000 432.00000 | 0.000 448.00000 |************************************ 0.125 464.00000 | 0.000 480.00000 | 0.000 496.00000 | 0.000 512.00000 | 0.000 528.00000 | 0.000 544.00000 |************************************ 0.125 560.00000 | 0.000 576.00000 | 0.000 592.00000 | 0.000 608.00000 | 0.000 624.00000 | 0.000 640.00000 | 0.000 656.00000 | 0.000 672.00000 | 0.000 688.00000 | 0.000 704.00000 | 0.000 720.00000 | 0.000 736.00000 | 0.000 752.00000 | 0.000 768.00000 |************************************ 0.125 784.00000 | 0.000 800.00000 | 0.000 816.00000 | 0.000 832.00000 | 0.000 848.00000 | 0.000 864.00000 | 0.000 880.00000 | 0.000 896.00000 | 0.000 912.00000 | 0.000 928.00000 | 0.000 944.00000 | 0.000 960.00000 | 0.000 976.00000 | 0.000 992.00000 | 0.000 1008.00000 |************ 0.042 -------------------------------------------------------------------------------- Phonon density of states written as MgO_2.dens Time to end of properties = 0.0027 seconds Peak dynamic memory used = 0.51 MB Timing analysis for Gulp : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- Calculation of reciprocal space energy and derivatives 0.0002 Calculation of real space energy and derivatives 0.0010 Calculation of properties 0.0002 Calculation of phonons 0.0013 -------------------------------------------------------------------------------- Total CPU time 0.0027 -------------------------------------------------------------------------------- Job Finished at 13:52.05 4th February 2016