******************************************************************************** * 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 * * property - calculate properties for final geometry * * phonon - calculate phonons for final geometry * * intensity - calculate phonon eigenvectors and estimate IR intensities * * raman - calculate Raman susceptibility * ******************************************************************************** Job Started at 15:45.34 28th July 2019 Number of CPUs = 1 Host name = M-A0034725 Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = Si3O6 Number of irreducible atoms/shells = 3 Total number atoms/shells = 15 Dimensionality = 3 : Bulk Symmetry : Crystal family : Hexagonal Crystal class (Groth - 1921) : Trigonal Trapezohedral Space group (noncentrosymmetric) : P 31 2 1 Patterson group : P -3 m 1 Cartesian lattice vectors (Angstroms) : 4.914730 0.000000 0.000000 -2.457365 4.256281 0.000000 0.000000 0.000000 5.406570 Cell parameters (Angstroms/Degrees): a = 4.9147 alpha = 90.0000 b = 4.9147 beta = 90.0000 c = 5.4066 gamma = 120.0000 Initial cell volume = 113.097184 Angs**3 Temperature of configuration = 0.00 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 Si c 0.468200 * 0.000000 0.333333 4.00000 1.000000 2 O c 0.413100 * 0.266100 * 0.213100 * 0.86902 1.000000 3 O s 0.431813 * 0.264902 * 0.204106 * -2.86902 1.000000 -------------------------------------------------------------------------------- Constraints : -------------------------------------------------------------------------------- Constraint no. Unconstrained Constrained Coefficient Offset Variable Variable -------------------------------------------------------------------------------- 1 Strain 1 Strain 2 1.00000 0.0000 -------------------------------------------------------------------------------- Brillouin zone sampling points : -------------------------------------------------------------------------------- Point number x y z Weight -------------------------------------------------------------------------------- 1 0.000000 0.000000 0.000000 1.00000000 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- Si Core 14 28.09 4.000000 1.200 0.000 2.100 O Core 8 16.00 0.869020 0.730 0.000 1.360 O Shell 8 0.00 -2.869020 0.730 0.000 1.360 -------------------------------------------------------------------------------- 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 General interatomic potentials : -------------------------------------------------------------------------------- Atom Types Potential Parameter Value Units Cutoffs(Ang) 1 2 Min / Max -------------------------------------------------------------------------------- Si c O s Buckingham Buckingham A 1283.0377 eV 0.000 12.000 Buckingham rho 0.32050000 Ang Buckingham C 10.660000 eV*Ang^6 -------------------------------------------------------------------------------- O s O s Buckingham Buckingham A 22764.000 eV 0.000 12.000 Buckingham rho 0.14900000 Ang Buckingham C 27.880000 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 -------------------------------------------------------------------------------- General Three-body potentials : -------------------------------------------------------------------------------- Atoms Potential Parameter Value Units Cutoffs(Ang) 1 / 2 / 3 Min / Max -------------------------------------------------------------------------------- Si core Harmonic Three-body cnst 2.0972400 eV*rad^-2 0.000 1.800 O shel Three-body angl 109.47000 degrees 0.000 1.800 O shel Three-body k4 0.0000000 eV*rad^-4 0.000 3.500 Three-body k3 0.0000000 eV*rad^-3 -------------------------------------------------------------------------------- ******************************************************************************** * Output for configuration 1 * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 104.20124050 eV Three-body potentials = 0.05967375 eV Monopole - monopole (real) = -111.26563177 eV Monopole - monopole (recip)= -379.17637423 eV Monopole - monopole (total)= -490.44200600 eV -------------------------------------------------------------------------------- Total lattice energy = -386.18109175 eV -------------------------------------------------------------------------------- Total lattice energy = -37260.5720 kJ/(mole unit cells) -------------------------------------------------------------------------------- Number of variables = 9 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 Symmetry constrained optimisation Symmetry used for second derivatives 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 Dumpfile to be written after every cycle Start of bulk optimisation : Cycle: 0 Energy: -386.181092 Gnorm: 0.750280 CPU: 0.006 ** Hessian calculated ** Cycle: 1 Energy: -386.222886 Gnorm: 0.313181 CPU: 0.008 Cycle: 2 Energy: -386.224259 Gnorm: 0.115989 CPU: 0.010 Cycle: 3 Energy: -386.224931 Gnorm: 0.030540 CPU: 0.012 Cycle: 4 Energy: -386.224950 Gnorm: 0.002409 CPU: 0.014 **** Optimisation achieved **** Final energy = -386.22495657 eV Final Gnorm = 0.00053893 Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 106.76170366 eV Three-body potentials = 0.04851715 eV Monopole - monopole (real) = -108.17585089 eV Monopole - monopole (recip)= -384.85932650 eV Monopole - monopole (total)= -493.03517739 eV -------------------------------------------------------------------------------- Total lattice energy = -386.22495657 eV -------------------------------------------------------------------------------- Total lattice energy = -37264.8043 kJ/(mole unit cells) -------------------------------------------------------------------------------- Final asymmetric unit coordinates : -------------------------------------------------------------------------------- No. Atomic x y z Radius Label (Frac) (Frac) (Frac) (Angs) -------------------------------------------------------------------------------- 1 Si c 0.463669 0.000000 0.333333 0.000000 2 O c 0.408171 0.278693 0.224865 0.000000 3 O s 0.428090 0.276072 0.212984 0.000000 -------------------------------------------------------------------------------- Final Cartesian lattice vectors (Angstroms) : 4.832773 0.000000 0.000000 -2.416386 4.185304 0.000000 0.000000 0.000000 5.343315 Final cell parameters and derivatives : -------------------------------------------------------------------------------- a 4.832773 Angstrom dE/de1(xx) -0.000594 eV/strain b 4.832773 Angstrom dE/de2(yy) 0.000000 eV/strain c 5.343315 Angstrom dE/de3(zz) -0.000086 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 120.000000 Degrees dE/de6(xy) 0.000000 eV/strain -------------------------------------------------------------------------------- Primitive cell volume = 108.077223 Angs**3 Density of cell = 2.769780 g/cm**3 Non-primitive cell volume = 108.077223 Angs**3 Final internal derivatives : -------------------------------------------------------------------------------- No. Atomic a b c Radius Label (eV) (eV) (eV) (eV/Angs) -------------------------------------------------------------------------------- 1 Si c -0.001267 0.000000 0.000000 0.000000 2 O c 0.001101 -0.003202 0.002618 0.000000 3 O s 0.000180 0.001363 -0.001161 0.000000 -------------------------------------------------------------------------------- Maximum abs 0.001267 0.003202 0.002618 0.000000 -------------------------------------------------------------------------------- Born effective charge tensors : ------------------------------------------------------------------------------- Atom x y z ------------------------------------------------------------------------------- 1 Si x 3.1475 0.0000 0.0000 y 0.0000 3.5551 0.3361 z 0.0000 -0.1951 3.4514 ------------------------------------------------------------------------------- 2 O x -1.4064 0.3783 -0.2517 y 0.3741 -1.9449 0.5311 z -0.1659 0.5898 -1.7257 ------------------------------------------------------------------------------- Core and shell Raman susceptibility tensors (Ang**-1): ------------------------------------------------------------------------------- Atom x y z ------------------------------------------------------------------------------- 1 Si core x -0.1150 0.0000 0.0000 X y 0.0000 0.3286 -1.0550 z 0.0000 -1.0550 -0.3576 x -0.0000 0.3452 -0.9288 Y y 0.3452 -0.0000 0.0000 z -0.9288 0.0000 0.0000 x 0.0000 -0.9507 -0.4130 Z y -0.9507 0.0000 0.0000 z -0.4130 0.0000 0.0000 ------------------------------------------------------------------------------- 2 Si core x -0.3677 0.0534 -0.8590 X y 0.0534 0.2609 0.4328 z -0.8590 0.4328 0.1788 x 0.0391 0.2526 0.5591 Y y 0.2526 0.1459 0.8590 z 0.5591 0.8590 -0.3097 x -0.8233 0.4754 0.2065 Z y 0.4754 0.8233 -0.3577 z 0.2065 -0.3577 0.0000 ------------------------------------------------------------------------------- 3 Si core x -0.3677 -0.0534 0.8590 X y -0.0534 0.2609 0.4328 z 0.8590 0.4328 0.1788 x -0.0391 0.2526 0.5591 Y y 0.2526 -0.1459 -0.8590 z 0.5591 -0.8590 0.3097 x 0.8233 0.4754 0.2065 Z y 0.4754 -0.8233 0.3577 z 0.2065 0.3577 0.0000 ------------------------------------------------------------------------------- 4 O core x 0.0931 -0.0296 -0.0275 X y -0.0296 0.0553 0.0127 z -0.0275 0.0127 0.0694 x -0.0012 -0.0107 -0.0017 Y y -0.0107 -0.0499 0.0210 z -0.0017 0.0210 -0.0229 x -0.0600 0.0263 -0.0044 Z y 0.0263 -0.0266 0.0167 z -0.0044 0.0167 -0.0617 ------------------------------------------------------------------------------- 5 O core x 0.0212 0.0144 0.0136 X y 0.0144 -0.0511 0.0255 z 0.0136 0.0255 -0.0148 x 0.0574 0.0065 0.0111 Y y 0.0065 0.0967 -0.0201 z 0.0111 -0.0201 0.0716 x -0.0122 0.0013 -0.0123 Z y 0.0013 -0.0744 -0.0121 z -0.0123 -0.0121 -0.0617 ------------------------------------------------------------------------------- 6 O core x -0.0698 0.0073 0.0042 X y 0.0073 -0.0486 -0.0166 z 0.0042 -0.0166 -0.0546 x -0.0640 -0.0402 -0.0309 Y y -0.0402 -0.0389 -0.0106 z -0.0309 -0.0106 -0.0486 x -0.0577 -0.0276 0.0166 Z y -0.0276 -0.0289 -0.0046 z 0.0166 -0.0046 -0.0617 ------------------------------------------------------------------------------- 7 O core x 0.0931 0.0296 0.0275 X y 0.0296 0.0553 0.0127 z 0.0275 0.0127 0.0694 x 0.0012 -0.0107 -0.0017 Y y -0.0107 0.0499 -0.0210 z -0.0017 -0.0210 0.0229 x 0.0600 0.0263 -0.0044 Z y 0.0263 0.0266 -0.0167 z -0.0044 -0.0167 0.0617 ------------------------------------------------------------------------------- 8 O core x 0.0212 -0.0144 -0.0136 X y -0.0144 -0.0511 0.0255 z -0.0136 0.0255 -0.0148 x -0.0574 0.0065 0.0111 Y y 0.0065 -0.0967 0.0201 z 0.0111 0.0201 -0.0716 x 0.0122 0.0013 -0.0123 Z y 0.0013 0.0744 0.0121 z -0.0123 0.0121 0.0617 ------------------------------------------------------------------------------- 9 O core x -0.0698 -0.0073 -0.0042 X y -0.0073 -0.0486 -0.0166 z -0.0042 -0.0166 -0.0546 x 0.0640 -0.0402 -0.0309 Y y -0.0402 0.0389 0.0106 z -0.0309 0.0106 0.0486 x 0.0577 -0.0276 0.0166 Z y -0.0276 0.0289 0.0046 z 0.0166 0.0046 0.0617 ------------------------------------------------------------------------------- 10 O shel x -0.5258 0.1857 0.0723 X y 0.1857 -0.4946 0.0799 z 0.0723 0.0799 -0.1894 x 0.0812 -0.2695 0.0311 Y y -0.2695 0.0908 0.1857 z 0.0311 0.1857 0.0011 x 0.1432 0.0336 -0.0866 Z y 0.0336 0.1080 0.0384 z -0.0866 0.0384 0.3864 ------------------------------------------------------------------------------- 11 O shel x 0.2963 -0.0806 0.2054 X y -0.0806 0.0649 0.0457 z 0.2054 0.0457 0.0937 x -0.2233 -0.1381 -0.0030 Y y -0.1381 -0.7464 0.0525 z -0.0030 0.0525 -0.1646 x 0.1459 -0.0320 0.0100 Z y -0.0320 0.1053 -0.0943 z 0.0100 -0.0943 0.3864 ------------------------------------------------------------------------------- 12 O shel x 0.6103 0.1663 0.1092 X y 0.1663 0.0489 -0.0525 z 0.1092 -0.0525 0.0957 x 0.4135 0.0268 -0.1012 Y y 0.0268 0.3842 0.1487 z -0.1012 0.1487 0.1635 x 0.0877 -0.0015 0.0766 Z y -0.0015 0.1635 0.0558 z 0.0766 0.0558 0.3864 ------------------------------------------------------------------------------- 13 O shel x -0.5258 -0.1857 -0.0723 X y -0.1857 -0.4946 0.0799 z -0.0723 0.0799 -0.1894 x -0.0812 -0.2695 0.0311 Y y -0.2695 -0.0908 -0.1857 z 0.0311 -0.1857 -0.0011 x -0.1432 0.0336 -0.0866 Z y 0.0336 -0.1080 -0.0384 z -0.0866 -0.0384 -0.3864 ------------------------------------------------------------------------------- 14 O shel x 0.2963 0.0806 -0.2054 X y 0.0806 0.0650 0.0457 z -0.2054 0.0457 0.0937 x 0.2233 -0.1381 -0.0030 Y y -0.1381 0.7463 -0.0525 z -0.0030 -0.0525 0.1646 x -0.1459 -0.0320 0.0100 Z y -0.0320 -0.1053 0.0942 z 0.0100 0.0942 -0.3864 ------------------------------------------------------------------------------- 15 O shel x 0.6102 -0.1663 -0.1093 X y -0.1663 0.0489 -0.0525 z -0.1093 -0.0525 0.0957 x -0.4135 0.0268 -0.1012 Y y 0.0268 -0.3842 -0.1487 z -0.1012 -0.1487 -0.1635 x -0.0877 -0.0015 0.0766 Z y -0.0015 -0.1635 -0.0558 z 0.0766 -0.0558 -0.3864 ------------------------------------------------------------------------------- Atomic Raman susceptibility tensors (Ang**-1): ------------------------------------------------------------------------------- Atom x y z ------------------------------------------------------------------------------- 1 Si core x -0.1150 0.0000 0.0000 X y 0.0000 0.3286 -1.0550 z 0.0000 -1.0550 -0.3576 x -0.0000 0.3452 -0.9288 Y y 0.3452 -0.0000 0.0000 z -0.9288 0.0000 0.0000 x 0.0000 -0.9507 -0.4130 Z y -0.9507 0.0000 0.0000 z -0.4130 0.0000 0.0000 ------------------------------------------------------------------------------- 2 Si core x -0.3677 0.0534 -0.8590 X y 0.0534 0.2609 0.4328 z -0.8590 0.4328 0.1788 x 0.0391 0.2526 0.5591 Y y 0.2526 0.1459 0.8590 z 0.5591 0.8590 -0.3097 x -0.8233 0.4754 0.2065 Z y 0.4754 0.8233 -0.3577 z 0.2065 -0.3577 0.0000 ------------------------------------------------------------------------------- 3 Si core x -0.3677 -0.0534 0.8590 X y -0.0534 0.2609 0.4328 z 0.8590 0.4328 0.1788 x -0.0391 0.2526 0.5591 Y y 0.2526 -0.1459 -0.8590 z 0.5591 -0.8590 0.3097 x 0.8233 0.4754 0.2065 Z y 0.4754 -0.8233 0.3577 z 0.2065 0.3577 0.0000 ------------------------------------------------------------------------------- 4 O core x -0.4327 0.1561 0.0447 X y 0.1561 -0.4393 0.0925 z 0.0447 0.0925 -0.1200 x 0.0800 -0.2802 0.0294 Y y -0.2802 0.0409 0.2067 z 0.0294 0.2067 -0.0218 x 0.0832 0.0598 -0.0910 Z y 0.0598 0.0814 0.0551 z -0.0910 0.0551 0.3247 ------------------------------------------------------------------------------- 5 O core x 0.3175 -0.0662 0.2190 X y -0.0662 0.0138 0.0712 z 0.2190 0.0712 0.0789 x -0.1659 -0.1316 0.0081 Y y -0.1316 -0.6497 0.0324 z 0.0081 0.0324 -0.0930 x 0.1336 -0.0307 -0.0022 Z y -0.0307 0.0309 -0.1064 z -0.0022 -0.1064 0.3247 ------------------------------------------------------------------------------- 6 O core x 0.5404 0.1736 0.1134 X y 0.1736 0.0002 -0.0691 z 0.1134 -0.0691 0.0411 x 0.3494 -0.0134 -0.1322 Y y -0.0134 0.3453 0.1380 z -0.1322 0.1380 0.1148 x 0.0300 -0.0291 0.0932 Z y -0.0291 0.1345 0.0512 z 0.0932 0.0512 0.3247 ------------------------------------------------------------------------------- 7 O core x -0.4327 -0.1561 -0.0447 X y -0.1561 -0.4393 0.0925 z -0.0447 0.0925 -0.1200 x -0.0800 -0.2802 0.0294 Y y -0.2802 -0.0409 -0.2067 z 0.0294 -0.2067 0.0218 x -0.0832 0.0598 -0.0910 Z y 0.0598 -0.0814 -0.0551 z -0.0910 -0.0551 -0.3247 ------------------------------------------------------------------------------- 8 O core x 0.3175 0.0662 -0.2190 X y 0.0662 0.0138 0.0712 z -0.2190 0.0712 0.0789 x 0.1659 -0.1316 0.0081 Y y -0.1316 0.6497 -0.0324 z 0.0081 -0.0324 0.0930 x -0.1336 -0.0307 -0.0022 Z y -0.0307 -0.0309 0.1064 z -0.0022 0.1064 -0.3247 ------------------------------------------------------------------------------- 9 O core x 0.5404 -0.1736 -0.1134 X y -0.1736 0.0002 -0.0691 z -0.1134 -0.0691 0.0411 x -0.3494 -0.0134 -0.1322 Y y -0.0134 -0.3453 -0.1380 z -0.1322 -0.1380 -0.1148 x -0.0300 -0.0291 0.0932 Z y -0.0291 -0.1345 -0.0513 z 0.0932 -0.0513 -0.3247 ------------------------------------------------------------------------------- Elastic Constant Matrix: (Units=GPa) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- 1 94.7112 18.5517 19.7658 -14.4598 0.0002 -0.0000 2 18.5517 94.7112 19.7658 14.4598 -0.0002 -0.0000 3 19.7658 19.7658 116.2855 -0.0000 0.0000 -0.0000 4 -14.4598 14.4598 -0.0000 50.0491 0.0000 -0.0002 5 0.0002 -0.0002 0.0000 0.0000 50.0491 -14.4598 6 -0.0000 -0.0000 -0.0000 -0.0002 -14.4598 38.0797 ------------------------------------------------------------------------------- Elastic Compliance Matrix: (Units=1/GPa) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- 1 0.012067 -0.002681 -0.001595 0.004261 -0.000000 0.000000 2 -0.002681 0.012067 -0.001595 -0.004261 0.000000 0.000000 3 -0.001595 -0.001595 0.009142 -0.000000 0.000000 -0.000000 4 0.004261 -0.004261 -0.000000 0.022442 -0.000000 0.000000 5 -0.000000 0.000000 0.000000 -0.000000 0.022442 0.008522 6 0.000000 0.000000 -0.000000 0.000000 0.008522 0.029497 ------------------------------------------------------------------------------- Mechanical properties : ------------------------------------------------------------------------------- Convention : Reuss Voigt Hill ------------------------------------------------------------------------------- Bulk Modulus (GPa) = 46.44237 46.87496 46.65866 Shear Modulus (GPa) = 39.50100 44.14389 41.82245 ------------------------------------------------------------------------------- Velocity S-wave (km/s) = 3.77643 3.99220 3.88581 Velocity P-wave (km/s) = 5.98187 6.17851 6.08098 ------------------------------------------------------------------------------- Compressibility (1/GPa) = 0.02153206 ------------------------------------------------------------------------------- Stress axis : x y z ------------------------------------------------------------------------------- Youngs Moduli (GPa) = 82.87002 82.87002 109.38675 ------------------------------------------------------------------------------- Poissons Ratio (x) = 0.22220 0.17451 Poissons Ratio (y) = 0.22220 0.17451 Poissons Ratio (z) = 0.13221 0.13221 ------------------------------------------------------------------------------- Piezoelectric Strain Matrix: (Units=C/m**2) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- x 2.69182 -2.69182 -0.00000 -1.41366 0.00007 0.00001 y 0.00001 -0.00001 -0.00000 0.00007 1.41366 -2.69182 z -0.00004 -0.00004 0.00010 0.00000 0.00000 -0.00000 ------------------------------------------------------------------------------- Piezoelectric Stress Matrix: (Units=10**-11 C/N) ------------------------------------------------------------------------------- Indices 1 2 3 4 5 6 ------------------------------------------------------------------------------- x 3.36763 -3.36763 -0.00000 -0.87865 0.00013 0.00006 y 0.00003 -0.00003 -0.00000 0.00013 0.87865 -6.73526 z -0.00005 -0.00005 0.00011 0.00000 0.00000 -0.00000 ------------------------------------------------------------------------------- Static dielectric constant tensor : ------------------------------------------------------------------------------- x y z ------------------------------------------------------------------------------- x 4.75221 -0.00000 -0.00000 y -0.00000 4.75221 0.00000 z -0.00000 0.00000 5.02516 -------------------------------------------------------------------------------- High frequency dielectric constant tensor : ------------------------------------------------------------------------------- x y z ------------------------------------------------------------------------------- x 2.11948 -0.00000 0.00000 y -0.00000 2.11948 -0.00000 z 0.00000 -0.00000 2.14288 ------------------------------------------------------------------------------- Static refractive indices : ------------------------------------------------------------------------------- 1 = 2.17996 2 = 2.17996 3 = 2.24169 ------------------------------------------------------------------------------- High frequency refractive indices : ------------------------------------------------------------------------------- 1 = 1.45584 2 = 1.45584 3 = 1.46386 ------------------------------------------------------------------------------- Phonon Calculation : Directions for Raman intensities: Type = Fractional In = 1.00000 0.00000 0.00000 Out = 0.00000 0.00000 1.00000 Number of k points for this configuration = 1 -------------------------------------------------------------------------------- K point 1 = 0.000000 0.000000 0.000000 Weight = 1.000 -------------------------------------------------------------------------------- Frequencies (cm-1) and IR/Raman Intensities : Frequency -0.0000 0.0000 0.0000 146.5854 146.5854 231.6449 IR Intensity 0.0000 0.0000 0.0000 0.0002 0.0002 0.0000 in X 0.0000 0.0000 0.0000 0.0001 0.0002 0.0000 in Y 0.0000 0.0000 0.0000 0.0002 0.0001 0.0000 in Z 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Raman Intsty 0.0000 0.0000 0.0000 0.0409 0.0137 0.0000 Frequency 271.5111 271.5111 326.8966 339.7305 398.1175 398.1175 IR Intensity 0.0252 0.0252 0.2330 0.0000 0.0714 0.0714 in X 0.0063 0.0189 0.0000 0.0000 0.0178 0.0536 in Y 0.0189 0.0063 0.0000 0.0000 0.0536 0.0178 in Z 0.0000 0.0000 0.2330 0.0000 0.0000 0.0000 Raman Intsty 0.0505 0.0169 0.0000 0.0000 1.5084 0.5024 Frequency 440.4129 440.4129 467.7397 508.9876 718.7582 718.7582 IR Intensity 0.5133 0.5133 0.0000 0.4491 0.0121 0.0121 in X 0.3847 0.1286 0.0000 0.0000 0.0091 0.0030 in Y 0.1286 0.3847 0.0000 0.0000 0.0030 0.0091 in Z 0.0000 0.0000 0.0000 0.4491 0.0000 0.0000 Raman Intsty 0.0149 0.0444 0.0000 0.0000 0.0056 0.0168 Frequency 816.3525 823.8701 823.8701 888.3889 888.4996 888.4996 IR Intensity 0.5366 0.2932 0.2932 0.0000 1.4521 1.4521 in X 0.0000 0.0735 0.2197 0.0000 1.0875 0.3646 in Y 0.0000 0.2197 0.0735 0.0000 0.3646 1.0875 in Z 0.5366 0.0000 0.0000 0.0000 0.0000 0.0000 Raman Intsty 0.0000 1.9793 0.6619 0.0000 0.0999 0.2978 Frequency 903.4689 1017.0432 1017.0432 IR Intensity 1.3149 0.0404 0.0404 in X 0.0000 0.0101 0.0302 in Y 0.0000 0.0302 0.0101 in Z 1.3149 0.0000 0.0000 Raman Intsty 0.0000 0.0127 0.0042 -------------------------------------------------------------------------------- Phonon properties (per mole of unit cells): Temperature = 0.000 K -------------------------------------------------------------------------------- Zero point energy = 0.861250 eV -------------------------------------------------------------------------------- Time to end of optimisation = 0.0331 seconds Peak dynamic memory used = 2.02 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- Calculation of reciprocal space energy and derivatives 0.0018 Calculation of reciprocal space energy using symmetry 0.0013 Calculation of real space energy and derivatives 0.0083 Calculation of real space energy using symmetry 0.0082 Calculation of three-body energy and derivatives 0.0020 Calculation of phonons 0.0032 Symmetry generation of equivalent positions 0.0003 -------------------------------------------------------------------------------- Total CPU time 0.0332 -------------------------------------------------------------------------------- Dump file written as example53.res Job Finished at 15:45.34 28th July 2019