******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Curtin Institute for Computation * * School of Molecular and Life Sciences * * Curtin University, Western Australia * ******************************************************************************** * Version = 5.2.0 * Last modified = 28th July 2019 * ******************************************************************************** * optimise - perform optimisation run * * conp - constant pressure calculation * * phonon - calculate phonons for final geometry * * eigenvectors - output phonon eigenvectors * * nosymmetry - turn off symmetry after initial structure generation * * full - generate full unit cell when symmetry is removed * * nofrequency - suppress frequency output after phonon calculation * * noksymmetry - do not use Brillouin zone symmetry when generating k points * * makeEigenArrays - store all eigenvectors and frequencies after calculation * * PDF - calculate Pair Distribution Functions * * PDFcut - use frequency cut-offs in PDF as set in neutron block ******************************************************************************** * MgO potentials from P.S.Baram and S.C.Parker Phil Mag B 73 1 49 (1996) * * Generate PDFs for MgO using only phonons contributions > wmin * * PDF code written by Elizabeth Cope (beth.cope@cantab.net) * * * * [Phonon information suppressed * * (remove nofreq to output standard information, add arrayfreq to output from * ******************************************************************************** Job Started at 15:39.06 28th July 2019 Number of CPUs = 1 Host name = M-A0034725 Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = Mg4O4 Number of irreducible atoms/shells = 12 Total number atoms/shells = 12 Dimensionality = 3 : Bulk Cartesian lattice vectors (Angstroms) : 4.200000 0.000000 0.000000 0.000000 4.200000 0.000000 0.000000 0.000000 4.200000 Cell parameters (Angstroms/Degrees): a = 4.2000 alpha = 90.0000 b = 4.2000 beta = 90.0000 c = 4.2000 gamma = 90.0000 Initial cell volume = 74.088000 Angs**3 Shrinking factors = 10 10 10 Temperature of configuration = 290. 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 Mg c 0.000000 0.000000 0.000000 2.00000 1.000000 2 Mg c 0.000000 * 0.500000 * 0.500000 * 2.00000 1.000000 3 Mg c 0.500000 * 0.000000 * 0.500000 * 2.00000 1.000000 4 Mg c 0.500000 * 0.500000 * 0.000000 * 2.00000 1.000000 5 O c 0.500000 * 0.500000 * 0.500000 * 0.84819 1.000000 6 O c 0.500000 * 0.000000 * 0.000000 * 0.84819 1.000000 7 O c 0.000000 * 0.500000 * 0.000000 * 0.84819 1.000000 8 O c 0.000000 * 0.000000 * 0.500000 * 0.84819 1.000000 9 O s 0.500000 * 0.500000 * 0.500000 * -2.84819 1.000000 10 O s 0.500000 * 0.000000 * 0.000000 * -2.84819 1.000000 11 O s 0.000000 * 0.500000 * 0.000000 * -2.84819 1.000000 12 O s 0.000000 * 0.000000 * 0.500000 * -2.84819 1.000000 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0.00100000 888 0.350000 0.350000 0.250000 0.00100000 889 0.350000 0.350000 0.350000 0.00100000 890 0.350000 0.350000 0.450000 0.00100000 891 0.350000 0.450000 -0.450000 0.00100000 892 0.350000 0.450000 -0.350000 0.00100000 893 0.350000 0.450000 -0.250000 0.00100000 894 0.350000 0.450000 -0.150000 0.00100000 895 0.350000 0.450000 -0.050000 0.00100000 896 0.350000 0.450000 0.050000 0.00100000 897 0.350000 0.450000 0.150000 0.00100000 898 0.350000 0.450000 0.250000 0.00100000 899 0.350000 0.450000 0.350000 0.00100000 900 0.350000 0.450000 0.450000 0.00100000 901 0.450000 -0.450000 -0.450000 0.00100000 902 0.450000 -0.450000 -0.350000 0.00100000 903 0.450000 -0.450000 -0.250000 0.00100000 904 0.450000 -0.450000 -0.150000 0.00100000 905 0.450000 -0.450000 -0.050000 0.00100000 906 0.450000 -0.450000 0.050000 0.00100000 907 0.450000 -0.450000 0.150000 0.00100000 908 0.450000 -0.450000 0.250000 0.00100000 909 0.450000 -0.450000 0.350000 0.00100000 910 0.450000 -0.450000 0.450000 0.00100000 911 0.450000 -0.350000 -0.450000 0.00100000 912 0.450000 -0.350000 -0.350000 0.00100000 913 0.450000 -0.350000 -0.250000 0.00100000 914 0.450000 -0.350000 -0.150000 0.00100000 915 0.450000 -0.350000 -0.050000 0.00100000 916 0.450000 -0.350000 0.050000 0.00100000 917 0.450000 -0.350000 0.150000 0.00100000 918 0.450000 -0.350000 0.250000 0.00100000 919 0.450000 -0.350000 0.350000 0.00100000 920 0.450000 -0.350000 0.450000 0.00100000 921 0.450000 -0.250000 -0.450000 0.00100000 922 0.450000 -0.250000 -0.350000 0.00100000 923 0.450000 -0.250000 -0.250000 0.00100000 924 0.450000 -0.250000 -0.150000 0.00100000 925 0.450000 -0.250000 -0.050000 0.00100000 926 0.450000 -0.250000 0.050000 0.00100000 927 0.450000 -0.250000 0.150000 0.00100000 928 0.450000 -0.250000 0.250000 0.00100000 929 0.450000 -0.250000 0.350000 0.00100000 930 0.450000 -0.250000 0.450000 0.00100000 931 0.450000 -0.150000 -0.450000 0.00100000 932 0.450000 -0.150000 -0.350000 0.00100000 933 0.450000 -0.150000 -0.250000 0.00100000 934 0.450000 -0.150000 -0.150000 0.00100000 935 0.450000 -0.150000 -0.050000 0.00100000 936 0.450000 -0.150000 0.050000 0.00100000 937 0.450000 -0.150000 0.150000 0.00100000 938 0.450000 -0.150000 0.250000 0.00100000 939 0.450000 -0.150000 0.350000 0.00100000 940 0.450000 -0.150000 0.450000 0.00100000 941 0.450000 -0.050000 -0.450000 0.00100000 942 0.450000 -0.050000 -0.350000 0.00100000 943 0.450000 -0.050000 -0.250000 0.00100000 944 0.450000 -0.050000 -0.150000 0.00100000 945 0.450000 -0.050000 -0.050000 0.00100000 946 0.450000 -0.050000 0.050000 0.00100000 947 0.450000 -0.050000 0.150000 0.00100000 948 0.450000 -0.050000 0.250000 0.00100000 949 0.450000 -0.050000 0.350000 0.00100000 950 0.450000 -0.050000 0.450000 0.00100000 951 0.450000 0.050000 -0.450000 0.00100000 952 0.450000 0.050000 -0.350000 0.00100000 953 0.450000 0.050000 -0.250000 0.00100000 954 0.450000 0.050000 -0.150000 0.00100000 955 0.450000 0.050000 -0.050000 0.00100000 956 0.450000 0.050000 0.050000 0.00100000 957 0.450000 0.050000 0.150000 0.00100000 958 0.450000 0.050000 0.250000 0.00100000 959 0.450000 0.050000 0.350000 0.00100000 960 0.450000 0.050000 0.450000 0.00100000 961 0.450000 0.150000 -0.450000 0.00100000 962 0.450000 0.150000 -0.350000 0.00100000 963 0.450000 0.150000 -0.250000 0.00100000 964 0.450000 0.150000 -0.150000 0.00100000 965 0.450000 0.150000 -0.050000 0.00100000 966 0.450000 0.150000 0.050000 0.00100000 967 0.450000 0.150000 0.150000 0.00100000 968 0.450000 0.150000 0.250000 0.00100000 969 0.450000 0.150000 0.350000 0.00100000 970 0.450000 0.150000 0.450000 0.00100000 971 0.450000 0.250000 -0.450000 0.00100000 972 0.450000 0.250000 -0.350000 0.00100000 973 0.450000 0.250000 -0.250000 0.00100000 974 0.450000 0.250000 -0.150000 0.00100000 975 0.450000 0.250000 -0.050000 0.00100000 976 0.450000 0.250000 0.050000 0.00100000 977 0.450000 0.250000 0.150000 0.00100000 978 0.450000 0.250000 0.250000 0.00100000 979 0.450000 0.250000 0.350000 0.00100000 980 0.450000 0.250000 0.450000 0.00100000 981 0.450000 0.350000 -0.450000 0.00100000 982 0.450000 0.350000 -0.350000 0.00100000 983 0.450000 0.350000 -0.250000 0.00100000 984 0.450000 0.350000 -0.150000 0.00100000 985 0.450000 0.350000 -0.050000 0.00100000 986 0.450000 0.350000 0.050000 0.00100000 987 0.450000 0.350000 0.150000 0.00100000 988 0.450000 0.350000 0.250000 0.00100000 989 0.450000 0.350000 0.350000 0.00100000 990 0.450000 0.350000 0.450000 0.00100000 991 0.450000 0.450000 -0.450000 0.00100000 992 0.450000 0.450000 -0.350000 0.00100000 993 0.450000 0.450000 -0.250000 0.00100000 994 0.450000 0.450000 -0.150000 0.00100000 995 0.450000 0.450000 -0.050000 0.00100000 996 0.450000 0.450000 0.050000 0.00100000 997 0.450000 0.450000 0.150000 0.00100000 998 0.450000 0.450000 0.250000 0.00100000 999 0.450000 0.450000 0.350000 0.00100000 1000 0.450000 0.450000 0.450000 0.00100000 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- Mg Core 12 24.31 2.000000 1.100 0.000 1.640 O Core 8 16.00 0.848190 0.730 0.000 1.360 O Shell 8 0.00 -2.848190 0.730 0.000 1.360 -------------------------------------------------------------------------------- Species output for PDF data: -------------------------------------------------------------------------------- Species Type bbar sigma_inc sigma_coh (Angs) (Angs^2) (Angs^2) -------------------------------------------------------------------------------- Mg Core 0.5375E-04 0.7950E-09 0.3631E-07 O Core 0.5803E-04 0.2987E-11 0.4232E-07 O Shell 0.5803E-04 0.2987E-11 0.4232E-07 -------------------------------------------------------------------------------- ******************************************************************************** * PDF Input Settings * ******************************************************************************** Pair Distribution Function to be calculated up to 5.0000 A 500 rbins to be used. wmin = 5.0000000000000000 THz Converting to internal frequency units: wmin = 31415926535897.930 rad/s ******************************************************************************** Lattice summation method = Ewald (3-D) = Parry (2-D) = Saunders et al (1-D) Accuracy factor for lattice sums = 12.000 Analytic derivatives to be used Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms C6 terms to be calculated in real/reciprocal space by one-centre decomposition General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential Parameter Value Units Cutoffs(Ang) 1 2 Min / Max -------------------------------------------------------------------------------- O s O s Buckingham Buckingham A 22764.000 eV 0.000 8.000 Buckingham rho 0.14900000 Ang Buckingham C 27.880000 eV*Ang^6 -------------------------------------------------------------------------------- Mg c O s Buckingham Buckingham A 1428.5000 eV 0.000 8.000 Buckingham rho 0.29450000 Ang Buckingham C 0.0000000 eV*Ang^6 -------------------------------------------------------------------------------- O c O s Spring (c-s) Spring k 2 74.920000 eV*Ang^-2 0.000 0.800 Spring k 4 0.0000000 eV*Ang^-4 -------------------------------------------------------------------------------- ******************************************************************************** * Output for configuration 1 * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 27.64720580 eV Monopole - monopole (real) = -57.50947555 eV Monopole - monopole (recip)= -134.22010884 eV Monopole - monopole (total)= -191.72958439 eV Dispersion (real+recip) = -1.17463433 eV -------------------------------------------------------------------------------- Total lattice energy = -165.25701292 eV -------------------------------------------------------------------------------- Total lattice energy = -15944.7756 kJ/(mole unit cells) -------------------------------------------------------------------------------- Number of variables = 39 Maximum number of calculations = 1000 Maximum Hessian update interval = 10 Maximum step size = 1.000000000 Maximum parameter tolerance = 0.000010000 Maximum function tolerance = 0.000010000 Maximum gradient tolerance = 0.001000000 Maximum gradient component = 0.010000000 Cell parameters to be optimised using strains Newton-Raphson optimiser to be used BFGS hessian update to be used Lower half triangular hessian to be used Start of bulk optimisation : Cycle: 0 Energy: -165.257013 Gnorm: 0.006509 CPU: 0.012 ** Hessian calculated ** Cycle: 1 Energy: -165.257110 Gnorm: 0.000007 CPU: 0.014 **** Optimisation achieved **** Final energy = -165.25710977 eV Final Gnorm = 0.00000001 Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 27.73465747 eV Monopole - monopole (real) = -57.53480374 eV Monopole - monopole (recip)= -134.27922177 eV Monopole - monopole (total)= -191.81402551 eV Dispersion (real+recip) = -1.17774172 eV -------------------------------------------------------------------------------- Total lattice energy = -165.25710977 eV -------------------------------------------------------------------------------- Total lattice energy = -15944.7849 kJ/(mole unit cells) -------------------------------------------------------------------------------- Final fractional coordinates of atoms : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (Frac) (Frac) (Frac) (Angs) -------------------------------------------------------------------------------- 1 Mg c 0.000000 0.000000 0.000000 0.000000 2 Mg c 1.000000 0.500000 0.500000 0.000000 3 Mg c 0.500000 0.000000 0.500000 0.000000 4 Mg c 0.500000 0.500000 0.000000 0.000000 5 O c 0.500000 0.500000 0.500000 0.000000 6 O c 0.500000 0.000000 0.000000 0.000000 7 O c 0.000000 0.500000 0.000000 0.000000 8 O c 0.000000 0.000000 0.500000 0.000000 9 O s 0.500000 0.500000 0.500000 0.000000 10 O s 0.500000 0.000000 0.000000 0.000000 11 O s 0.000000 0.500000 0.000000 0.000000 12 O s 0.000000 0.000000 0.500000 0.000000 -------------------------------------------------------------------------------- Final Cartesian lattice vectors (Angstroms) : 4.198151 0.000000 -0.000000 0.000000 4.198151 -0.000000 -0.000000 -0.000000 4.198151 Final cell parameters and derivatives : -------------------------------------------------------------------------------- a 4.198151 Angstrom dE/de1(xx) 0.000000 eV/strain b 4.198151 Angstrom dE/de2(yy) 0.000000 eV/strain c 4.198151 Angstrom dE/de3(zz) 0.000000 eV/strain alpha 90.000000 Degrees dE/de4(yz) -0.000000 eV/strain beta 90.000000 Degrees dE/de5(xz) 0.000000 eV/strain gamma 90.000000 Degrees dE/de6(xy) -0.000000 eV/strain -------------------------------------------------------------------------------- Primitive cell volume = 73.990197 Angs**3 Density of cell = 3.618717 g/cm**3 Non-primitive cell volume = 73.990197 Angs**3 Final internal derivatives : -------------------------------------------------------------------------------- No. Atomic a b c Radius Label (eV) (eV) (eV) (eV/Angs) -------------------------------------------------------------------------------- 1 Mg c 0.000000 0.000000 0.000000 0.000000 2 Mg c 0.000000 -0.000000 0.000000 0.000000 3 Mg c -0.000000 0.000000 0.000000 0.000000 4 Mg c -0.000000 -0.000000 0.000000 0.000000 5 O c -0.000000 0.000000 0.000000 0.000000 6 O c -0.000000 -0.000000 -0.000000 0.000000 7 O c 0.000000 0.000000 -0.000000 0.000000 8 O c 0.000000 -0.000000 0.000000 0.000000 9 O s -0.000000 -0.000000 -0.000000 0.000000 10 O s -0.000000 0.000000 -0.000000 0.000000 11 O s 0.000000 -0.000000 -0.000000 0.000000 12 O s 0.000000 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------- Maximum abs 0.000000 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------- Born effective charge tensors : ------------------------------------------------------------------------------- Atom x y z ------------------------------------------------------------------------------- 1 Mg x 1.9739 0.0000 -0.0000 y 0.0000 1.9739 -0.0000 z -0.0000 -0.0000 1.9739 ------------------------------------------------------------------------------- 2 Mg x 1.9739 0.0000 -0.0000 y 0.0000 1.9739 -0.0000 z -0.0000 -0.0000 1.9739 ------------------------------------------------------------------------------- 3 Mg x 1.9739 0.0000 -0.0000 y 0.0000 1.9739 -0.0000 z -0.0000 -0.0000 1.9739 ------------------------------------------------------------------------------- 4 Mg x 1.9739 0.0000 -0.0000 y 0.0000 1.9739 -0.0000 z -0.0000 -0.0000 1.9739 ------------------------------------------------------------------------------- 5 O x -1.9739 -0.0000 0.0000 y -0.0000 -1.9739 0.0000 z 0.0000 0.0000 -1.9739 ------------------------------------------------------------------------------- 6 O x -1.9739 -0.0000 0.0000 y -0.0000 -1.9739 -0.0000 z 0.0000 -0.0000 -1.9739 ------------------------------------------------------------------------------- 7 O x -1.9739 -0.0000 0.0000 y -0.0000 -1.9739 0.0000 z 0.0000 0.0000 -1.9739 ------------------------------------------------------------------------------- 8 O x -1.9739 -0.0000 -0.0000 y -0.0000 -1.9739 -0.0000 z -0.0000 -0.0000 -1.9739 ------------------------------------------------------------------------------- Elastic Constant Matrix: (Units=GPa) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- 1 393.2303 164.2507 164.2507 -0.0000 0.0000 -0.0000 2 164.2507 393.2303 164.2507 0.0000 -0.0000 0.0000 3 164.2507 164.2507 393.2303 0.0000 -0.0000 0.0000 4 -0.0000 0.0000 0.0000 164.2507 0.0000 -0.0000 5 0.0000 -0.0000 -0.0000 0.0000 164.2507 -0.0000 6 -0.0000 0.0000 0.0000 -0.0000 -0.0000 164.2507 ------------------------------------------------------------------------------- Elastic Compliance Matrix: (Units=1/GPa) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- 1 0.003373 -0.000994 -0.000994 0.000000 -0.000000 0.000000 2 -0.000994 0.003373 -0.000994 -0.000000 0.000000 -0.000000 3 -0.000994 -0.000994 0.003373 -0.000000 0.000000 -0.000000 4 0.000000 -0.000000 -0.000000 0.006088 -0.000000 0.000000 5 -0.000000 0.000000 0.000000 -0.000000 0.006088 0.000000 6 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.006088 ------------------------------------------------------------------------------- Mechanical properties : ------------------------------------------------------------------------------- Convention : Reuss Voigt Hill ------------------------------------------------------------------------------- Bulk Modulus (GPa) = 240.57728 240.57728 240.57728 Shear Modulus (GPa) = 139.92448 144.34637 142.13542 ------------------------------------------------------------------------------- Velocity S-wave (km/s) = 6.21827 6.31576 6.26720 Velocity P-wave (km/s) = 10.86449 10.93922 10.90192 ------------------------------------------------------------------------------- Compressibility (1/GPa) = 0.00415667 ------------------------------------------------------------------------------- Stress axis : x y z ------------------------------------------------------------------------------- Youngs Moduli (GPa) = 296.44389 296.44389 296.44389 ------------------------------------------------------------------------------- Poissons Ratio (x) = 0.29463 0.29463 Poissons Ratio (y) = 0.29463 0.29463 Poissons Ratio (z) = 0.29463 0.29463 ------------------------------------------------------------------------------- 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 8.37439 0.00000 -0.00000 y 0.00000 8.37439 0.00000 z -0.00000 0.00000 8.37439 -------------------------------------------------------------------------------- High frequency dielectric constant tensor : ------------------------------------------------------------------------------- x y z ------------------------------------------------------------------------------- x 2.17284 0.00000 -0.00000 y 0.00000 2.17284 -0.00000 z -0.00000 -0.00000 2.17284 ------------------------------------------------------------------------------- Static refractive indices : ------------------------------------------------------------------------------- 1 = 2.89385 2 = 2.89385 3 = 2.89385 ------------------------------------------------------------------------------- High frequency refractive indices : ------------------------------------------------------------------------------- 1 = 1.47406 2 = 1.47406 3 = 1.47406 ------------------------------------------------------------------------------- Phonon Calculation : Number of k points for this configuration = 1000 -------------------------------------------------------------------------------- Start of PDF calculation -------------------------------------------------------------------------------- PDF peak widths being written to example45.wid PDF information: Maximum radius = 5.000 Ang Number density = 0.108 Ang(^-3) (Sum{c_i bbar_i} )^2 = 0.3124E-08 Mg_Mg partial c_ic_j = 0.2500 O_Mg partial c_ic_j = 0.5000 O_O partial c_ic_j = 0.2500 Using primitive cell parameters 4.1982 4.1982 4.1982 Testing primitive vectors with x,y,z=-(n+1) to n, n= 2 Partial weightings: partial 1 ( Mg Mg): w_ij = 0.9249,n = 16,cicjbibj = 0.722266E-09 partial 2 ( O Mg): w_ij = 0.9985,n = 32,cicjbibj = 0.155956E-08 partial 3 ( O O): w_ij = 1.0780,n = 16,cicjbibj = 0.841870E-09 Width output to file complete PDF statistics: Maximum width^2 was 0.6320E-02 Ang^2 Number of pairs 448 Angular frequency range used: 0.321606E+14 to 0.153661E+15 rad/s 0.511852E+01 to 0.244559E+02 THz PDF output being written to example45.pdfs partial PDF output 1 being written to example45_1_Mg_Mg.pdfs partial PDF output 2 being written to example45_2_O_Mg.pdfs partial PDF output 3 being written to example45_3_O_O.pdfs -------------------------------------------------------------------------------- End of PDF calculation -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- Phonon properties (per mole of unit cells): Temperature = 290.000 K -------------------------------------------------------------------------------- Zero point energy = 0.647369 eV Entropy = 0.000960 eV/K = 92.615953 J/(mol.K) Helmholtz free-energy = -164.705511 eV = -15891.562649 kJmol-1 Free energy (equipartition) = -164.826425 eV - T*S (equipartition) = -0.169081 eV Uvib (equipartition) = 0.599767 eV Mean kinetic energy = 0.414985 eV Heat capacity - const volume = 0.001417 eV/K = 136.735410 J/(mol.K) -------------------------------------------------------------------------------- Phonon density of states : -------------------------------------------------------------------------------- Frequency (cm-1) Density of States -------------------------------------------------------------------------------- 0.00000 | 0.000 12.74627 | 0.000 25.49255 | 0.000 38.23882 | 0.001 50.98509 | 0.000 63.73137 | 0.000 76.47764 |** 0.002 89.22391 | 0.001 101.97018 | 0.001 114.71646 | 0.001 127.46273 |*** 0.004 140.20900 |* 0.002 152.95528 |*** 0.004 165.70155 |** 0.003 178.44782 |**** 0.005 191.19410 |******** 0.009 203.94037 |** 0.003 216.68664 |******** 0.009 229.43291 |********* 0.010 242.17919 |********** 0.011 254.92546 |*************** 0.016 267.67173 |****************** 0.019 280.41801 |*************** 0.016 293.16428 |***************************************** 0.043 305.91055 |*********************************** 0.037 318.65683 |************************* 0.026 331.40310 |**************************** 0.030 344.14937 |****************** 0.019 356.89565 |*************************** 0.029 369.64192 |************************************ 0.038 382.38819 |******************************************* 0.046 395.13446 |*************************************** 0.041 407.88074 |************************************************************ 0.062 420.62701 |*********************************************** 0.049 433.37328 |******************************************* 0.045 446.11956 |*************************************************** 0.054 458.86583 |********************************* 0.035 471.61210 |***************************************** 0.043 484.35838 |*********************************************** 0.049 497.10465 |*************** 0.016 509.85092 |************ 0.013 522.59719 |************* 0.014 535.34347 |********* 0.010 548.08974 |*************** 0.016 560.83601 |*********** 0.012 573.58229 |************** 0.015 586.32856 |************** 0.015 599.07483 |************ 0.013 611.82111 |********** 0.011 624.56738 |********* 0.010 637.31365 |****** 0.007 650.05993 |******** 0.009 662.80620 |********* 0.010 675.55247 |******** 0.009 688.29874 |******** 0.008 701.04502 |********** 0.011 713.79129 | 0.001 726.53756 |********* 0.010 739.28384 |****** 0.006 752.03011 |** 0.003 764.77638 |******** 0.009 777.52266 |** 0.002 790.26893 |*** 0.004 803.01520 |** 0.003 -------------------------------------------------------------------------------- Time to end of optimisation = 2.1479 seconds Peak dynamic memory used = 2.53 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- Calculation of reciprocal space energy and derivatives 0.5859 Calculation of real space energy and derivatives 0.7278 Calculation of phonons 2.1280 Calculation of matrix inversion 0.0038 Disk read/write operations to scratch files 0.0007 Symmetry generation of equivalent positions 0.0016 -------------------------------------------------------------------------------- Total CPU time 2.1479 -------------------------------------------------------------------------------- Job Finished at 15:39.08 28th July 2019