******************************************************************************** * 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 13:59.07 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 = 8 8 8 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 0.062500 0.062500 0.062500 0.0039 2 0.062500 0.062500 0.187500 0.0039 3 0.062500 0.062500 0.312500 0.0039 4 0.062500 0.062500 0.437500 0.0039 5 0.062500 0.062500 0.562500 0.0039 6 0.062500 0.062500 0.687500 0.0039 7 0.062500 0.062500 0.812500 0.0039 8 0.062500 0.062500 0.937500 0.0039 9 0.062500 0.187500 0.062500 0.0039 10 0.062500 0.187500 0.187500 0.0039 11 0.062500 0.187500 0.312500 0.0039 12 0.062500 0.187500 0.437500 0.0039 13 0.062500 0.187500 0.562500 0.0039 14 0.062500 0.187500 0.687500 0.0039 15 0.062500 0.187500 0.812500 0.0039 16 0.062500 0.187500 0.937500 0.0039 17 0.062500 0.312500 0.062500 0.0039 18 0.062500 0.312500 0.187500 0.0039 19 0.062500 0.312500 0.312500 0.0039 20 0.062500 0.312500 0.437500 0.0039 21 0.062500 0.312500 0.562500 0.0039 22 0.062500 0.312500 0.687500 0.0039 23 0.062500 0.312500 0.812500 0.0039 24 0.062500 0.312500 0.937500 0.0039 25 0.062500 0.437500 0.062500 0.0039 26 0.062500 0.437500 0.187500 0.0039 27 0.062500 0.437500 0.312500 0.0039 28 0.062500 0.437500 0.437500 0.0039 29 0.062500 0.437500 0.562500 0.0039 30 0.062500 0.437500 0.687500 0.0039 31 0.062500 0.437500 0.812500 0.0039 32 0.062500 0.437500 0.937500 0.0039 33 0.062500 0.562500 0.062500 0.0039 34 0.062500 0.562500 0.187500 0.0039 35 0.062500 0.562500 0.312500 0.0039 36 0.062500 0.562500 0.437500 0.0039 37 0.062500 0.562500 0.562500 0.0039 38 0.062500 0.562500 0.687500 0.0039 39 0.062500 0.562500 0.812500 0.0039 40 0.062500 0.562500 0.937500 0.0039 41 0.062500 0.687500 0.062500 0.0039 42 0.062500 0.687500 0.187500 0.0039 43 0.062500 0.687500 0.312500 0.0039 44 0.062500 0.687500 0.437500 0.0039 45 0.062500 0.687500 0.562500 0.0039 46 0.062500 0.687500 0.687500 0.0039 47 0.062500 0.687500 0.812500 0.0039 48 0.062500 0.687500 0.937500 0.0039 49 0.062500 0.812500 0.062500 0.0039 50 0.062500 0.812500 0.187500 0.0039 51 0.062500 0.812500 0.312500 0.0039 52 0.062500 0.812500 0.437500 0.0039 53 0.062500 0.812500 0.562500 0.0039 54 0.062500 0.812500 0.687500 0.0039 55 0.062500 0.812500 0.812500 0.0039 56 0.062500 0.812500 0.937500 0.0039 57 0.062500 0.937500 0.062500 0.0039 58 0.062500 0.937500 0.187500 0.0039 59 0.062500 0.937500 0.312500 0.0039 60 0.062500 0.937500 0.437500 0.0039 61 0.062500 0.937500 0.562500 0.0039 62 0.062500 0.937500 0.687500 0.0039 63 0.062500 0.937500 0.812500 0.0039 64 0.062500 0.937500 0.937500 0.0039 65 0.187500 0.062500 0.062500 0.0039 66 0.187500 0.062500 0.187500 0.0039 67 0.187500 0.062500 0.312500 0.0039 68 0.187500 0.062500 0.437500 0.0039 69 0.187500 0.062500 0.562500 0.0039 70 0.187500 0.062500 0.687500 0.0039 71 0.187500 0.062500 0.812500 0.0039 72 0.187500 0.062500 0.937500 0.0039 73 0.187500 0.187500 0.062500 0.0039 74 0.187500 0.187500 0.187500 0.0039 75 0.187500 0.187500 0.312500 0.0039 76 0.187500 0.187500 0.437500 0.0039 77 0.187500 0.187500 0.562500 0.0039 78 0.187500 0.187500 0.687500 0.0039 79 0.187500 0.187500 0.812500 0.0039 80 0.187500 0.187500 0.937500 0.0039 81 0.187500 0.312500 0.062500 0.0039 82 0.187500 0.312500 0.187500 0.0039 83 0.187500 0.312500 0.312500 0.0039 84 0.187500 0.312500 0.437500 0.0039 85 0.187500 0.312500 0.562500 0.0039 86 0.187500 0.312500 0.687500 0.0039 87 0.187500 0.312500 0.812500 0.0039 88 0.187500 0.312500 0.937500 0.0039 89 0.187500 0.437500 0.062500 0.0039 90 0.187500 0.437500 0.187500 0.0039 91 0.187500 0.437500 0.312500 0.0039 92 0.187500 0.437500 0.437500 0.0039 93 0.187500 0.437500 0.562500 0.0039 94 0.187500 0.437500 0.687500 0.0039 95 0.187500 0.437500 0.812500 0.0039 96 0.187500 0.437500 0.937500 0.0039 97 0.187500 0.562500 0.062500 0.0039 98 0.187500 0.562500 0.187500 0.0039 99 0.187500 0.562500 0.312500 0.0039 100 0.187500 0.562500 0.437500 0.0039 101 0.187500 0.562500 0.562500 0.0039 102 0.187500 0.562500 0.687500 0.0039 103 0.187500 0.562500 0.812500 0.0039 104 0.187500 0.562500 0.937500 0.0039 105 0.187500 0.687500 0.062500 0.0039 106 0.187500 0.687500 0.187500 0.0039 107 0.187500 0.687500 0.312500 0.0039 108 0.187500 0.687500 0.437500 0.0039 109 0.187500 0.687500 0.562500 0.0039 110 0.187500 0.687500 0.687500 0.0039 111 0.187500 0.687500 0.812500 0.0039 112 0.187500 0.687500 0.937500 0.0039 113 0.187500 0.812500 0.062500 0.0039 114 0.187500 0.812500 0.187500 0.0039 115 0.187500 0.812500 0.312500 0.0039 116 0.187500 0.812500 0.437500 0.0039 117 0.187500 0.812500 0.562500 0.0039 118 0.187500 0.812500 0.687500 0.0039 119 0.187500 0.812500 0.812500 0.0039 120 0.187500 0.812500 0.937500 0.0039 121 0.187500 0.937500 0.062500 0.0039 122 0.187500 0.937500 0.187500 0.0039 123 0.187500 0.937500 0.312500 0.0039 124 0.187500 0.937500 0.437500 0.0039 125 0.187500 0.937500 0.562500 0.0039 126 0.187500 0.937500 0.687500 0.0039 127 0.187500 0.937500 0.812500 0.0039 128 0.187500 0.937500 0.937500 0.0039 129 0.312500 0.062500 0.062500 0.0039 130 0.312500 0.062500 0.187500 0.0039 131 0.312500 0.062500 0.312500 0.0039 132 0.312500 0.062500 0.437500 0.0039 133 0.312500 0.062500 0.562500 0.0039 134 0.312500 0.062500 0.687500 0.0039 135 0.312500 0.062500 0.812500 0.0039 136 0.312500 0.062500 0.937500 0.0039 137 0.312500 0.187500 0.062500 0.0039 138 0.312500 0.187500 0.187500 0.0039 139 0.312500 0.187500 0.312500 0.0039 140 0.312500 0.187500 0.437500 0.0039 141 0.312500 0.187500 0.562500 0.0039 142 0.312500 0.187500 0.687500 0.0039 143 0.312500 0.187500 0.812500 0.0039 144 0.312500 0.187500 0.937500 0.0039 145 0.312500 0.312500 0.062500 0.0039 146 0.312500 0.312500 0.187500 0.0039 147 0.312500 0.312500 0.312500 0.0039 148 0.312500 0.312500 0.437500 0.0039 149 0.312500 0.312500 0.562500 0.0039 150 0.312500 0.312500 0.687500 0.0039 151 0.312500 0.312500 0.812500 0.0039 152 0.312500 0.312500 0.937500 0.0039 153 0.312500 0.437500 0.062500 0.0039 154 0.312500 0.437500 0.187500 0.0039 155 0.312500 0.437500 0.312500 0.0039 156 0.312500 0.437500 0.437500 0.0039 157 0.312500 0.437500 0.562500 0.0039 158 0.312500 0.437500 0.687500 0.0039 159 0.312500 0.437500 0.812500 0.0039 160 0.312500 0.437500 0.937500 0.0039 161 0.312500 0.562500 0.062500 0.0039 162 0.312500 0.562500 0.187500 0.0039 163 0.312500 0.562500 0.312500 0.0039 164 0.312500 0.562500 0.437500 0.0039 165 0.312500 0.562500 0.562500 0.0039 166 0.312500 0.562500 0.687500 0.0039 167 0.312500 0.562500 0.812500 0.0039 168 0.312500 0.562500 0.937500 0.0039 169 0.312500 0.687500 0.062500 0.0039 170 0.312500 0.687500 0.187500 0.0039 171 0.312500 0.687500 0.312500 0.0039 172 0.312500 0.687500 0.437500 0.0039 173 0.312500 0.687500 0.562500 0.0039 174 0.312500 0.687500 0.687500 0.0039 175 0.312500 0.687500 0.812500 0.0039 176 0.312500 0.687500 0.937500 0.0039 177 0.312500 0.812500 0.062500 0.0039 178 0.312500 0.812500 0.187500 0.0039 179 0.312500 0.812500 0.312500 0.0039 180 0.312500 0.812500 0.437500 0.0039 181 0.312500 0.812500 0.562500 0.0039 182 0.312500 0.812500 0.687500 0.0039 183 0.312500 0.812500 0.812500 0.0039 184 0.312500 0.812500 0.937500 0.0039 185 0.312500 0.937500 0.062500 0.0039 186 0.312500 0.937500 0.187500 0.0039 187 0.312500 0.937500 0.312500 0.0039 188 0.312500 0.937500 0.437500 0.0039 189 0.312500 0.937500 0.562500 0.0039 190 0.312500 0.937500 0.687500 0.0039 191 0.312500 0.937500 0.812500 0.0039 192 0.312500 0.937500 0.937500 0.0039 193 0.437500 0.062500 0.062500 0.0039 194 0.437500 0.062500 0.187500 0.0039 195 0.437500 0.062500 0.312500 0.0039 196 0.437500 0.062500 0.437500 0.0039 197 0.437500 0.062500 0.562500 0.0039 198 0.437500 0.062500 0.687500 0.0039 199 0.437500 0.062500 0.812500 0.0039 200 0.437500 0.062500 0.937500 0.0039 201 0.437500 0.187500 0.062500 0.0039 202 0.437500 0.187500 0.187500 0.0039 203 0.437500 0.187500 0.312500 0.0039 204 0.437500 0.187500 0.437500 0.0039 205 0.437500 0.187500 0.562500 0.0039 206 0.437500 0.187500 0.687500 0.0039 207 0.437500 0.187500 0.812500 0.0039 208 0.437500 0.187500 0.937500 0.0039 209 0.437500 0.312500 0.062500 0.0039 210 0.437500 0.312500 0.187500 0.0039 211 0.437500 0.312500 0.312500 0.0039 212 0.437500 0.312500 0.437500 0.0039 213 0.437500 0.312500 0.562500 0.0039 214 0.437500 0.312500 0.687500 0.0039 215 0.437500 0.312500 0.812500 0.0039 216 0.437500 0.312500 0.937500 0.0039 217 0.437500 0.437500 0.062500 0.0039 218 0.437500 0.437500 0.187500 0.0039 219 0.437500 0.437500 0.312500 0.0039 220 0.437500 0.437500 0.437500 0.0039 221 0.437500 0.437500 0.562500 0.0039 222 0.437500 0.437500 0.687500 0.0039 223 0.437500 0.437500 0.812500 0.0039 224 0.437500 0.437500 0.937500 0.0039 225 0.437500 0.562500 0.062500 0.0039 226 0.437500 0.562500 0.187500 0.0039 227 0.437500 0.562500 0.312500 0.0039 228 0.437500 0.562500 0.437500 0.0039 229 0.437500 0.562500 0.562500 0.0039 230 0.437500 0.562500 0.687500 0.0039 231 0.437500 0.562500 0.812500 0.0039 232 0.437500 0.562500 0.937500 0.0039 233 0.437500 0.687500 0.062500 0.0039 234 0.437500 0.687500 0.187500 0.0039 235 0.437500 0.687500 0.312500 0.0039 236 0.437500 0.687500 0.437500 0.0039 237 0.437500 0.687500 0.562500 0.0039 238 0.437500 0.687500 0.687500 0.0039 239 0.437500 0.687500 0.812500 0.0039 240 0.437500 0.687500 0.937500 0.0039 241 0.437500 0.812500 0.062500 0.0039 242 0.437500 0.812500 0.187500 0.0039 243 0.437500 0.812500 0.312500 0.0039 244 0.437500 0.812500 0.437500 0.0039 245 0.437500 0.812500 0.562500 0.0039 246 0.437500 0.812500 0.687500 0.0039 247 0.437500 0.812500 0.812500 0.0039 248 0.437500 0.812500 0.937500 0.0039 249 0.437500 0.937500 0.062500 0.0039 250 0.437500 0.937500 0.187500 0.0039 251 0.437500 0.937500 0.312500 0.0039 252 0.437500 0.937500 0.437500 0.0039 253 0.437500 0.937500 0.562500 0.0039 254 0.437500 0.937500 0.687500 0.0039 255 0.437500 0.937500 0.812500 0.0039 256 0.437500 0.937500 0.937500 0.0039 -------------------------------------------------------------------------------- ******************************************************************************** * 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 = 256 -------------------------------------------------------------------------------- K point 1 = 0.062500 0.062500 0.062500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 50.20 50.20 96.02 398.90 398.90 1112.52 -------------------------------------------------------------------------------- K point 2 = 0.062500 0.062500 0.187500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 117.11 142.09 232.36 388.67 405.81 1077.33 -------------------------------------------------------------------------------- K point 3 = 0.062500 0.062500 0.312500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 201.61 221.79 374.11 397.63 412.72 997.57 -------------------------------------------------------------------------------- K point 4 = 0.062500 0.062500 0.437500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 268.14 278.68 357.72 381.31 582.90 883.98 -------------------------------------------------------------------------------- K point 5 = 0.062500 0.062500 0.562500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 288.98 298.71 357.68 363.32 665.84 815.71 -------------------------------------------------------------------------------- K point 6 = 0.062500 0.062500 0.687500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 251.79 258.43 371.60 381.01 528.01 924.35 -------------------------------------------------------------------------------- K point 7 = 0.062500 0.062500 0.812500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 184.36 186.46 350.53 387.54 397.44 1028.29 -------------------------------------------------------------------------------- K point 8 = 0.062500 0.062500 0.937500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 100.45 105.06 173.27 399.68 402.72 1092.72 -------------------------------------------------------------------------------- K point 9 = 0.062500 0.187500 0.062500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 117.11 142.09 232.36 388.67 405.81 1077.33 -------------------------------------------------------------------------------- K point 10 = 0.062500 0.187500 0.187500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 163.82 164.15 255.50 407.07 409.82 1053.03 -------------------------------------------------------------------------------- K point 11 = 0.062500 0.187500 0.312500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 218.32 251.14 363.04 397.71 424.11 986.11 -------------------------------------------------------------------------------- K point 12 = 0.062500 0.187500 0.437500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 275.25 318.83 387.29 421.23 508.69 883.30 -------------------------------------------------------------------------------- K point 13 = 0.062500 0.187500 0.562500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 303.70 350.35 377.27 421.07 638.33 772.78 -------------------------------------------------------------------------------- K point 14 = 0.062500 0.187500 0.687500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 286.95 344.89 366.22 431.50 559.61 840.79 -------------------------------------------------------------------------------- K point 15 = 0.062500 0.187500 0.812500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 228.93 297.72 372.60 406.73 435.94 956.29 -------------------------------------------------------------------------------- K point 16 = 0.062500 0.187500 0.937500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 164.02 195.67 300.41 388.09 413.44 1040.32 -------------------------------------------------------------------------------- K point 17 = 0.062500 0.312500 0.062500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 201.61 221.79 374.11 397.63 412.72 997.57 -------------------------------------------------------------------------------- K point 18 = 0.062500 0.312500 0.187500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 218.32 251.14 363.04 397.71 424.11 986.11 -------------------------------------------------------------------------------- K point 19 = 0.062500 0.312500 0.312500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 266.58 274.39 393.22 429.94 430.88 936.04 -------------------------------------------------------------------------------- K point 20 = 0.062500 0.312500 0.437500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 307.86 344.30 430.11 447.29 456.86 856.56 -------------------------------------------------------------------------------- K point 21 = 0.062500 0.312500 0.562500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 326.70 412.10 419.08 472.15 553.52 744.88 -------------------------------------------------------------------------------- K point 22 = 0.062500 0.312500 0.687500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 320.07 389.51 438.32 484.28 588.81 713.62 -------------------------------------------------------------------------------- K point 23 = 0.062500 0.312500 0.812500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 286.03 367.84 389.81 459.19 498.88 844.40 -------------------------------------------------------------------------------- K point 24 = 0.062500 0.312500 0.937500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 237.68 267.68 373.16 407.45 466.34 947.53 -------------------------------------------------------------------------------- K point 25 = 0.062500 0.437500 0.062500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 268.14 278.68 357.72 381.31 582.90 883.98 -------------------------------------------------------------------------------- K point 26 = 0.062500 0.437500 0.187500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 275.25 318.83 387.29 421.23 508.69 883.30 -------------------------------------------------------------------------------- K point 27 = 0.062500 0.437500 0.312500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 307.86 344.30 430.11 447.29 456.86 856.56 -------------------------------------------------------------------------------- K point 28 = 0.062500 0.437500 0.437500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 329.36 342.46 448.99 455.82 472.01 823.97 -------------------------------------------------------------------------------- K point 29 = 0.062500 0.437500 0.562500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 349.08 390.18 452.89 480.48 484.03 768.10 -------------------------------------------------------------------------------- K point 30 = 0.062500 0.437500 0.687500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 337.20 425.35 450.10 476.56 571.63 695.40 -------------------------------------------------------------------------------- K point 31 = 0.062500 0.437500 0.812500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 314.70 383.87 396.67 461.04 621.98 731.08 -------------------------------------------------------------------------------- K point 32 = 0.062500 0.437500 0.937500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 287.68 312.16 362.72 391.89 622.31 830.00 -------------------------------------------------------------------------------- K point 33 = 0.062500 0.562500 0.062500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 288.98 298.71 357.68 363.32 665.84 815.71 -------------------------------------------------------------------------------- K point 34 = 0.062500 0.562500 0.187500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 303.70 350.35 377.27 421.07 638.33 772.78 -------------------------------------------------------------------------------- K point 35 = 0.062500 0.562500 0.312500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 326.70 412.10 419.08 472.15 553.52 744.88 -------------------------------------------------------------------------------- K point 36 = 0.062500 0.562500 0.437500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 349.08 390.18 452.89 480.48 484.03 768.10 -------------------------------------------------------------------------------- K point 37 = 0.062500 0.562500 0.562500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 342.12 356.41 453.93 462.94 487.15 795.40 -------------------------------------------------------------------------------- K point 38 = 0.062500 0.562500 0.687500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 335.25 374.30 444.89 466.71 476.05 801.06 -------------------------------------------------------------------------------- K point 39 = 0.062500 0.562500 0.812500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 305.76 367.99 406.27 444.67 536.27 812.56 -------------------------------------------------------------------------------- K point 40 = 0.062500 0.562500 0.937500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 287.68 312.16 362.72 391.89 622.31 830.00 -------------------------------------------------------------------------------- K point 41 = 0.062500 0.687500 0.062500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 251.79 258.43 371.60 381.01 528.01 924.35 -------------------------------------------------------------------------------- K point 42 = 0.062500 0.687500 0.187500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 286.95 344.89 366.22 431.50 559.61 840.79 -------------------------------------------------------------------------------- K point 43 = 0.062500 0.687500 0.312500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 320.07 389.51 438.32 484.28 588.81 713.62 -------------------------------------------------------------------------------- K point 44 = 0.062500 0.687500 0.437500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 337.20 425.35 450.10 476.56 571.63 695.40 -------------------------------------------------------------------------------- K point 45 = 0.062500 0.687500 0.562500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 335.25 374.30 444.89 466.71 476.05 801.06 -------------------------------------------------------------------------------- K point 46 = 0.062500 0.687500 0.687500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 303.92 314.82 440.35 440.39 444.59 874.33 -------------------------------------------------------------------------------- K point 47 = 0.062500 0.687500 0.812500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 268.00 302.17 410.30 416.68 437.62 921.90 -------------------------------------------------------------------------------- K point 48 = 0.062500 0.687500 0.937500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 237.68 267.68 373.16 407.45 466.34 947.53 -------------------------------------------------------------------------------- K point 49 = 0.062500 0.812500 0.062500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 184.36 186.46 350.53 387.54 397.44 1028.29 -------------------------------------------------------------------------------- K point 50 = 0.062500 0.812500 0.187500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 228.93 297.72 372.60 406.73 435.94 956.29 -------------------------------------------------------------------------------- K point 51 = 0.062500 0.812500 0.312500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 286.03 367.84 389.81 459.19 498.88 844.40 -------------------------------------------------------------------------------- K point 52 = 0.062500 0.812500 0.437500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 314.70 383.87 396.67 461.04 621.98 731.08 -------------------------------------------------------------------------------- K point 53 = 0.062500 0.812500 0.562500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 305.76 367.99 406.27 444.67 536.27 812.56 -------------------------------------------------------------------------------- K point 54 = 0.062500 0.812500 0.687500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 268.00 302.17 410.30 416.68 437.62 921.90 -------------------------------------------------------------------------------- K point 55 = 0.062500 0.812500 0.812500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 219.14 223.14 330.57 417.97 419.29 998.56 -------------------------------------------------------------------------------- K point 56 = 0.062500 0.812500 0.937500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 164.02 195.67 300.41 388.09 413.44 1040.32 -------------------------------------------------------------------------------- K point 57 = 0.062500 0.937500 0.062500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 100.45 105.06 173.27 399.68 402.72 1092.72 -------------------------------------------------------------------------------- K point 58 = 0.062500 0.937500 0.187500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 164.02 195.67 300.41 388.09 413.44 1040.32 -------------------------------------------------------------------------------- K point 59 = 0.062500 0.937500 0.312500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 237.68 267.68 373.16 407.45 466.34 947.53 -------------------------------------------------------------------------------- K point 60 = 0.062500 0.937500 0.437500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 287.68 312.16 362.72 391.89 622.31 830.00 -------------------------------------------------------------------------------- K point 61 = 0.062500 0.937500 0.562500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 287.68 312.16 362.72 391.89 622.31 830.00 -------------------------------------------------------------------------------- K point 62 = 0.062500 0.937500 0.687500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 237.68 267.68 373.16 407.45 466.34 947.53 -------------------------------------------------------------------------------- K point 63 = 0.062500 0.937500 0.812500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 164.02 195.67 300.41 388.09 413.44 1040.32 -------------------------------------------------------------------------------- K point 64 = 0.062500 0.937500 0.937500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 100.45 105.06 173.27 399.68 402.72 1092.72 -------------------------------------------------------------------------------- K point 65 = 0.187500 0.062500 0.062500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 117.11 142.09 232.36 388.67 405.81 1077.33 -------------------------------------------------------------------------------- K point 66 = 0.187500 0.062500 0.187500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 163.82 164.15 255.50 407.07 409.82 1053.03 -------------------------------------------------------------------------------- K point 67 = 0.187500 0.062500 0.312500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 218.32 251.14 363.04 397.71 424.11 986.11 -------------------------------------------------------------------------------- K point 68 = 0.187500 0.062500 0.437500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 275.25 318.83 387.29 421.23 508.69 883.30 -------------------------------------------------------------------------------- K point 69 = 0.187500 0.062500 0.562500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 303.70 350.35 377.27 421.07 638.33 772.78 -------------------------------------------------------------------------------- K point 70 = 0.187500 0.062500 0.687500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 286.95 344.89 366.22 431.50 559.61 840.79 -------------------------------------------------------------------------------- K point 71 = 0.187500 0.062500 0.812500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 228.93 297.72 372.60 406.73 435.94 956.29 -------------------------------------------------------------------------------- K point 72 = 0.187500 0.062500 0.937500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 164.02 195.67 300.41 388.09 413.44 1040.32 -------------------------------------------------------------------------------- K point 73 = 0.187500 0.187500 0.062500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 163.82 164.15 255.50 407.07 409.82 1053.03 -------------------------------------------------------------------------------- K point 74 = 0.187500 0.187500 0.187500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 145.12 145.12 287.11 391.71 391.71 1063.16 -------------------------------------------------------------------------------- K point 75 = 0.187500 0.187500 0.312500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 188.03 244.60 356.12 372.71 422.24 1007.90 -------------------------------------------------------------------------------- K point 76 = 0.187500 0.187500 0.437500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 253.62 347.93 360.31 439.01 462.49 907.78 -------------------------------------------------------------------------------- K point 77 = 0.187500 0.187500 0.562500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 299.47 364.82 373.31 445.65 600.76 786.04 -------------------------------------------------------------------------------- K point 78 = 0.187500 0.187500 0.687500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 299.49 358.02 392.31 428.97 594.58 793.76 -------------------------------------------------------------------------------- K point 79 = 0.187500 0.187500 0.812500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 269.50 303.12 414.12 415.24 457.25 909.97 -------------------------------------------------------------------------------- K point 80 = 0.187500 0.187500 0.937500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 219.14 223.14 330.57 417.97 419.29 998.56 -------------------------------------------------------------------------------- K point 81 = 0.187500 0.312500 0.062500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 218.32 251.14 363.04 397.71 424.11 986.11 -------------------------------------------------------------------------------- K point 82 = 0.187500 0.312500 0.187500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 188.03 244.60 356.12 372.71 422.24 1007.90 -------------------------------------------------------------------------------- K point 83 = 0.187500 0.312500 0.312500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 229.97 242.59 393.14 405.20 412.71 975.00 -------------------------------------------------------------------------------- K point 84 = 0.187500 0.312500 0.437500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 274.17 346.18 387.24 439.91 459.43 891.55 -------------------------------------------------------------------------------- K point 85 = 0.187500 0.312500 0.562500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 320.48 394.61 417.39 473.95 532.23 773.09 -------------------------------------------------------------------------------- K point 86 = 0.187500 0.312500 0.687500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 336.52 410.43 416.05 471.82 602.09 704.51 -------------------------------------------------------------------------------- K point 87 = 0.187500 0.312500 0.812500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 315.52 384.05 412.36 459.20 485.65 822.09 -------------------------------------------------------------------------------- K point 88 = 0.187500 0.312500 0.937500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 268.00 302.17 410.30 416.68 437.62 921.90 -------------------------------------------------------------------------------- K point 89 = 0.187500 0.437500 0.062500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 275.25 318.83 387.29 421.23 508.69 883.30 -------------------------------------------------------------------------------- K point 90 = 0.187500 0.437500 0.187500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 253.62 347.93 360.31 439.01 462.49 907.78 -------------------------------------------------------------------------------- K point 91 = 0.187500 0.437500 0.312500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 274.17 346.18 387.24 439.91 459.43 891.55 -------------------------------------------------------------------------------- K point 92 = 0.187500 0.437500 0.437500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 301.30 356.98 423.08 443.61 487.73 841.70 -------------------------------------------------------------------------------- K point 93 = 0.187500 0.437500 0.562500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 347.80 410.25 439.52 472.29 504.72 758.85 -------------------------------------------------------------------------------- K point 94 = 0.187500 0.437500 0.687500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 379.13 446.24 462.27 466.15 578.93 652.02 -------------------------------------------------------------------------------- K point 95 = 0.187500 0.437500 0.812500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 354.23 431.07 434.52 476.10 560.19 703.53 -------------------------------------------------------------------------------- K point 96 = 0.187500 0.437500 0.937500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 305.76 367.99 406.27 444.67 536.27 812.56 -------------------------------------------------------------------------------- K point 97 = 0.187500 0.562500 0.062500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 303.70 350.35 377.27 421.07 638.33 772.78 -------------------------------------------------------------------------------- K point 98 = 0.187500 0.562500 0.187500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 299.47 364.82 373.31 445.65 600.76 786.04 -------------------------------------------------------------------------------- K point 99 = 0.187500 0.562500 0.312500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 320.48 394.61 417.39 473.95 532.23 773.09 -------------------------------------------------------------------------------- K point 100 = 0.187500 0.562500 0.437500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 347.80 410.25 439.52 472.29 504.72 758.85 -------------------------------------------------------------------------------- K point 101 = 0.187500 0.562500 0.562500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 334.10 427.49 435.03 479.68 519.26 742.36 -------------------------------------------------------------------------------- K point 102 = 0.187500 0.562500 0.687500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 365.99 425.69 457.68 475.47 518.14 717.67 -------------------------------------------------------------------------------- K point 103 = 0.187500 0.562500 0.812500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 354.23 431.07 434.52 476.10 560.19 703.53 -------------------------------------------------------------------------------- K point 104 = 0.187500 0.562500 0.937500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 314.70 383.87 396.67 461.04 621.98 731.08 -------------------------------------------------------------------------------- K point 105 = 0.187500 0.687500 0.062500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 286.95 344.89 366.22 431.50 559.61 840.79 -------------------------------------------------------------------------------- K point 106 = 0.187500 0.687500 0.187500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 299.49 358.02 392.31 428.97 594.58 793.76 -------------------------------------------------------------------------------- K point 107 = 0.187500 0.687500 0.312500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 336.52 410.43 416.05 471.82 602.09 704.51 -------------------------------------------------------------------------------- K point 108 = 0.187500 0.687500 0.437500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 379.13 446.24 462.27 466.15 578.93 652.02 -------------------------------------------------------------------------------- K point 109 = 0.187500 0.687500 0.562500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 365.99 425.69 457.68 475.47 518.14 717.67 -------------------------------------------------------------------------------- K point 110 = 0.187500 0.687500 0.687500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 323.13 399.73 430.62 470.55 505.52 780.95 -------------------------------------------------------------------------------- K point 111 = 0.187500 0.687500 0.812500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 315.52 384.05 412.36 459.20 485.65 822.09 -------------------------------------------------------------------------------- K point 112 = 0.187500 0.687500 0.937500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 286.03 367.84 389.81 459.19 498.88 844.40 -------------------------------------------------------------------------------- K point 113 = 0.187500 0.812500 0.062500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 228.93 297.72 372.60 406.73 435.94 956.29 -------------------------------------------------------------------------------- K point 114 = 0.187500 0.812500 0.187500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 269.50 303.12 414.12 415.24 457.25 909.97 -------------------------------------------------------------------------------- K point 115 = 0.187500 0.812500 0.312500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 315.52 384.05 412.36 459.20 485.65 822.09 -------------------------------------------------------------------------------- K point 116 = 0.187500 0.812500 0.437500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 354.23 431.07 434.52 476.10 560.19 703.53 -------------------------------------------------------------------------------- K point 117 = 0.187500 0.812500 0.562500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 354.23 431.07 434.52 476.10 560.19 703.53 -------------------------------------------------------------------------------- K point 118 = 0.187500 0.812500 0.687500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 315.52 384.05 412.36 459.20 485.65 822.09 -------------------------------------------------------------------------------- K point 119 = 0.187500 0.812500 0.812500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 269.50 303.12 414.12 415.24 457.25 909.97 -------------------------------------------------------------------------------- K point 120 = 0.187500 0.812500 0.937500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 228.93 297.72 372.60 406.73 435.94 956.29 -------------------------------------------------------------------------------- K point 121 = 0.187500 0.937500 0.062500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 164.02 195.67 300.41 388.09 413.44 1040.32 -------------------------------------------------------------------------------- K point 122 = 0.187500 0.937500 0.187500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 219.14 223.14 330.57 417.97 419.29 998.56 -------------------------------------------------------------------------------- K point 123 = 0.187500 0.937500 0.312500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 268.00 302.17 410.30 416.68 437.62 921.90 -------------------------------------------------------------------------------- K point 124 = 0.187500 0.937500 0.437500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 305.76 367.99 406.27 444.67 536.27 812.56 -------------------------------------------------------------------------------- K point 125 = 0.187500 0.937500 0.562500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 314.70 383.87 396.67 461.04 621.98 731.08 -------------------------------------------------------------------------------- K point 126 = 0.187500 0.937500 0.687500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 286.03 367.84 389.81 459.19 498.88 844.40 -------------------------------------------------------------------------------- K point 127 = 0.187500 0.937500 0.812500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 228.93 297.72 372.60 406.73 435.94 956.29 -------------------------------------------------------------------------------- K point 128 = 0.187500 0.937500 0.937500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 184.36 186.46 350.53 387.54 397.44 1028.29 -------------------------------------------------------------------------------- K point 129 = 0.312500 0.062500 0.062500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 201.61 221.79 374.11 397.63 412.72 997.57 -------------------------------------------------------------------------------- K point 130 = 0.312500 0.062500 0.187500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 218.32 251.14 363.04 397.71 424.11 986.11 -------------------------------------------------------------------------------- K point 131 = 0.312500 0.062500 0.312500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 266.58 274.39 393.22 429.94 430.88 936.04 -------------------------------------------------------------------------------- K point 132 = 0.312500 0.062500 0.437500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 307.86 344.30 430.11 447.29 456.86 856.56 -------------------------------------------------------------------------------- K point 133 = 0.312500 0.062500 0.562500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 326.70 412.10 419.08 472.15 553.52 744.88 -------------------------------------------------------------------------------- K point 134 = 0.312500 0.062500 0.687500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 320.07 389.51 438.32 484.28 588.81 713.62 -------------------------------------------------------------------------------- K point 135 = 0.312500 0.062500 0.812500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 286.03 367.84 389.81 459.19 498.88 844.40 -------------------------------------------------------------------------------- K point 136 = 0.312500 0.062500 0.937500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 237.68 267.68 373.16 407.45 466.34 947.53 -------------------------------------------------------------------------------- K point 137 = 0.312500 0.187500 0.062500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 218.32 251.14 363.04 397.71 424.11 986.11 -------------------------------------------------------------------------------- K point 138 = 0.312500 0.187500 0.187500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 188.03 244.60 356.12 372.71 422.24 1007.90 -------------------------------------------------------------------------------- K point 139 = 0.312500 0.187500 0.312500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 229.97 242.59 393.14 405.20 412.71 975.00 -------------------------------------------------------------------------------- K point 140 = 0.312500 0.187500 0.437500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 274.17 346.18 387.24 439.91 459.43 891.55 -------------------------------------------------------------------------------- K point 141 = 0.312500 0.187500 0.562500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 320.48 394.61 417.39 473.95 532.23 773.09 -------------------------------------------------------------------------------- K point 142 = 0.312500 0.187500 0.687500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 336.52 410.43 416.05 471.82 602.09 704.51 -------------------------------------------------------------------------------- K point 143 = 0.312500 0.187500 0.812500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 315.52 384.05 412.36 459.20 485.65 822.09 -------------------------------------------------------------------------------- K point 144 = 0.312500 0.187500 0.937500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 268.00 302.17 410.30 416.68 437.62 921.90 -------------------------------------------------------------------------------- K point 145 = 0.312500 0.312500 0.062500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 266.58 274.39 393.22 429.94 430.88 936.04 -------------------------------------------------------------------------------- K point 146 = 0.312500 0.312500 0.187500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 229.97 242.59 393.14 405.20 412.71 975.00 -------------------------------------------------------------------------------- K point 147 = 0.312500 0.312500 0.312500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 224.70 224.70 376.88 376.88 472.82 970.45 -------------------------------------------------------------------------------- K point 148 = 0.312500 0.312500 0.437500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 258.89 305.55 359.25 417.25 518.37 901.66 -------------------------------------------------------------------------------- K point 149 = 0.312500 0.312500 0.562500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 300.87 367.58 420.21 476.78 544.39 783.10 -------------------------------------------------------------------------------- K point 150 = 0.312500 0.312500 0.687500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 321.55 401.34 450.59 483.99 624.59 666.11 -------------------------------------------------------------------------------- K point 151 = 0.312500 0.312500 0.812500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 323.13 399.73 430.62 470.55 505.52 780.95 -------------------------------------------------------------------------------- K point 152 = 0.312500 0.312500 0.937500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 303.92 314.82 440.35 440.39 444.59 874.33 -------------------------------------------------------------------------------- K point 153 = 0.312500 0.437500 0.062500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 307.86 344.30 430.11 447.29 456.86 856.56 -------------------------------------------------------------------------------- K point 154 = 0.312500 0.437500 0.187500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 274.17 346.18 387.24 439.91 459.43 891.55 -------------------------------------------------------------------------------- K point 155 = 0.312500 0.437500 0.312500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 258.89 305.55 359.25 417.25 518.37 901.66 -------------------------------------------------------------------------------- K point 156 = 0.312500 0.437500 0.437500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 277.95 307.47 386.31 390.28 569.66 863.09 -------------------------------------------------------------------------------- K point 157 = 0.312500 0.437500 0.562500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 314.28 378.22 391.23 451.13 586.88 771.84 -------------------------------------------------------------------------------- K point 158 = 0.312500 0.437500 0.687500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 348.71 424.54 448.53 477.62 615.55 651.94 -------------------------------------------------------------------------------- K point 159 = 0.312500 0.437500 0.812500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 365.99 425.69 457.68 475.47 518.14 717.67 -------------------------------------------------------------------------------- K point 160 = 0.312500 0.437500 0.937500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 335.25 374.30 444.89 466.71 476.05 801.06 -------------------------------------------------------------------------------- K point 161 = 0.312500 0.562500 0.062500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 326.70 412.10 419.08 472.15 553.52 744.88 -------------------------------------------------------------------------------- K point 162 = 0.312500 0.562500 0.187500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 320.48 394.61 417.39 473.95 532.23 773.09 -------------------------------------------------------------------------------- K point 163 = 0.312500 0.562500 0.312500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 300.87 367.58 420.21 476.78 544.39 783.10 -------------------------------------------------------------------------------- K point 164 = 0.312500 0.562500 0.437500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 314.28 378.22 391.23 451.13 586.88 771.84 -------------------------------------------------------------------------------- K point 165 = 0.312500 0.562500 0.562500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 314.24 397.88 406.95 469.67 606.48 725.12 -------------------------------------------------------------------------------- K point 166 = 0.312500 0.562500 0.687500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 348.71 424.54 448.53 477.62 615.55 651.94 -------------------------------------------------------------------------------- K point 167 = 0.312500 0.562500 0.812500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 379.13 446.24 462.27 466.15 578.93 652.02 -------------------------------------------------------------------------------- K point 168 = 0.312500 0.562500 0.937500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 337.20 425.35 450.10 476.56 571.63 695.40 -------------------------------------------------------------------------------- K point 169 = 0.312500 0.687500 0.062500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 320.07 389.51 438.32 484.28 588.81 713.62 -------------------------------------------------------------------------------- K point 170 = 0.312500 0.687500 0.187500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 336.52 410.43 416.05 471.82 602.09 704.51 -------------------------------------------------------------------------------- K point 171 = 0.312500 0.687500 0.312500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 321.55 401.34 450.59 483.99 624.59 666.11 -------------------------------------------------------------------------------- K point 172 = 0.312500 0.687500 0.437500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 348.71 424.54 448.53 477.62 615.55 651.94 -------------------------------------------------------------------------------- K point 173 = 0.312500 0.687500 0.562500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 348.71 424.54 448.53 477.62 615.55 651.94 -------------------------------------------------------------------------------- K point 174 = 0.312500 0.687500 0.687500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 321.55 401.34 450.59 483.99 624.59 666.11 -------------------------------------------------------------------------------- K point 175 = 0.312500 0.687500 0.812500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 336.52 410.43 416.05 471.82 602.09 704.51 -------------------------------------------------------------------------------- K point 176 = 0.312500 0.687500 0.937500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 320.07 389.51 438.32 484.28 588.81 713.62 -------------------------------------------------------------------------------- K point 177 = 0.312500 0.812500 0.062500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 286.03 367.84 389.81 459.19 498.88 844.40 -------------------------------------------------------------------------------- K point 178 = 0.312500 0.812500 0.187500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 315.52 384.05 412.36 459.20 485.65 822.09 -------------------------------------------------------------------------------- K point 179 = 0.312500 0.812500 0.312500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 323.13 399.73 430.62 470.55 505.52 780.95 -------------------------------------------------------------------------------- K point 180 = 0.312500 0.812500 0.437500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 365.99 425.69 457.68 475.47 518.14 717.67 -------------------------------------------------------------------------------- K point 181 = 0.312500 0.812500 0.562500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 379.13 446.24 462.27 466.15 578.93 652.02 -------------------------------------------------------------------------------- K point 182 = 0.312500 0.812500 0.687500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 336.52 410.43 416.05 471.82 602.09 704.51 -------------------------------------------------------------------------------- K point 183 = 0.312500 0.812500 0.812500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 299.49 358.02 392.31 428.97 594.58 793.76 -------------------------------------------------------------------------------- K point 184 = 0.312500 0.812500 0.937500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 286.95 344.89 366.22 431.50 559.61 840.79 -------------------------------------------------------------------------------- K point 185 = 0.312500 0.937500 0.062500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 237.68 267.68 373.16 407.45 466.34 947.53 -------------------------------------------------------------------------------- K point 186 = 0.312500 0.937500 0.187500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 268.00 302.17 410.30 416.68 437.62 921.90 -------------------------------------------------------------------------------- K point 187 = 0.312500 0.937500 0.312500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 303.92 314.82 440.35 440.39 444.59 874.33 -------------------------------------------------------------------------------- K point 188 = 0.312500 0.937500 0.437500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 335.25 374.30 444.89 466.71 476.05 801.06 -------------------------------------------------------------------------------- K point 189 = 0.312500 0.937500 0.562500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 337.20 425.35 450.10 476.56 571.63 695.40 -------------------------------------------------------------------------------- K point 190 = 0.312500 0.937500 0.687500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 320.07 389.51 438.32 484.28 588.81 713.62 -------------------------------------------------------------------------------- K point 191 = 0.312500 0.937500 0.812500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 286.95 344.89 366.22 431.50 559.61 840.79 -------------------------------------------------------------------------------- K point 192 = 0.312500 0.937500 0.937500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 251.79 258.43 371.60 381.01 528.01 924.35 -------------------------------------------------------------------------------- K point 193 = 0.437500 0.062500 0.062500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 268.14 278.68 357.72 381.31 582.90 883.98 -------------------------------------------------------------------------------- K point 194 = 0.437500 0.062500 0.187500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 275.25 318.83 387.29 421.23 508.69 883.30 -------------------------------------------------------------------------------- K point 195 = 0.437500 0.062500 0.312500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 307.86 344.30 430.11 447.29 456.86 856.56 -------------------------------------------------------------------------------- K point 196 = 0.437500 0.062500 0.437500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 329.36 342.46 448.99 455.82 472.01 823.97 -------------------------------------------------------------------------------- K point 197 = 0.437500 0.062500 0.562500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 349.08 390.18 452.89 480.48 484.03 768.10 -------------------------------------------------------------------------------- K point 198 = 0.437500 0.062500 0.687500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 337.20 425.35 450.10 476.56 571.63 695.40 -------------------------------------------------------------------------------- K point 199 = 0.437500 0.062500 0.812500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 314.70 383.87 396.67 461.04 621.98 731.08 -------------------------------------------------------------------------------- K point 200 = 0.437500 0.062500 0.937500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 287.68 312.16 362.72 391.89 622.31 830.00 -------------------------------------------------------------------------------- K point 201 = 0.437500 0.187500 0.062500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 275.25 318.83 387.29 421.23 508.69 883.30 -------------------------------------------------------------------------------- K point 202 = 0.437500 0.187500 0.187500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 253.62 347.93 360.31 439.01 462.49 907.78 -------------------------------------------------------------------------------- K point 203 = 0.437500 0.187500 0.312500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 274.17 346.18 387.24 439.91 459.43 891.55 -------------------------------------------------------------------------------- K point 204 = 0.437500 0.187500 0.437500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 301.30 356.98 423.08 443.61 487.73 841.70 -------------------------------------------------------------------------------- K point 205 = 0.437500 0.187500 0.562500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 347.80 410.25 439.52 472.29 504.72 758.85 -------------------------------------------------------------------------------- K point 206 = 0.437500 0.187500 0.687500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 379.13 446.24 462.27 466.15 578.93 652.02 -------------------------------------------------------------------------------- K point 207 = 0.437500 0.187500 0.812500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 354.23 431.07 434.52 476.10 560.19 703.53 -------------------------------------------------------------------------------- K point 208 = 0.437500 0.187500 0.937500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 305.76 367.99 406.27 444.67 536.27 812.56 -------------------------------------------------------------------------------- K point 209 = 0.437500 0.312500 0.062500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 307.86 344.30 430.11 447.29 456.86 856.56 -------------------------------------------------------------------------------- K point 210 = 0.437500 0.312500 0.187500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 274.17 346.18 387.24 439.91 459.43 891.55 -------------------------------------------------------------------------------- K point 211 = 0.437500 0.312500 0.312500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 258.89 305.55 359.25 417.25 518.37 901.66 -------------------------------------------------------------------------------- K point 212 = 0.437500 0.312500 0.437500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 277.95 307.47 386.31 390.28 569.66 863.09 -------------------------------------------------------------------------------- K point 213 = 0.437500 0.312500 0.562500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 314.28 378.22 391.23 451.13 586.88 771.84 -------------------------------------------------------------------------------- K point 214 = 0.437500 0.312500 0.687500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 348.71 424.54 448.53 477.62 615.55 651.94 -------------------------------------------------------------------------------- K point 215 = 0.437500 0.312500 0.812500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 365.99 425.69 457.68 475.47 518.14 717.67 -------------------------------------------------------------------------------- K point 216 = 0.437500 0.312500 0.937500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 335.25 374.30 444.89 466.71 476.05 801.06 -------------------------------------------------------------------------------- K point 217 = 0.437500 0.437500 0.062500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 329.36 342.46 448.99 455.82 472.01 823.97 -------------------------------------------------------------------------------- K point 218 = 0.437500 0.437500 0.187500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 301.30 356.98 423.08 443.61 487.73 841.70 -------------------------------------------------------------------------------- K point 219 = 0.437500 0.437500 0.312500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 277.95 307.47 386.31 390.28 569.66 863.09 -------------------------------------------------------------------------------- K point 220 = 0.437500 0.437500 0.437500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 279.08 279.08 356.79 356.79 636.66 852.66 -------------------------------------------------------------------------------- K point 221 = 0.437500 0.437500 0.562500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 295.85 329.35 360.79 400.74 652.12 792.64 -------------------------------------------------------------------------------- K point 222 = 0.437500 0.437500 0.687500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 314.24 397.88 406.95 469.67 606.48 725.12 -------------------------------------------------------------------------------- K point 223 = 0.437500 0.437500 0.812500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 334.10 427.49 435.03 479.68 519.26 742.36 -------------------------------------------------------------------------------- K point 224 = 0.437500 0.437500 0.937500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 342.12 356.41 453.93 462.94 487.15 795.40 -------------------------------------------------------------------------------- K point 225 = 0.437500 0.562500 0.062500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 349.08 390.18 452.89 480.48 484.03 768.10 -------------------------------------------------------------------------------- K point 226 = 0.437500 0.562500 0.187500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 347.80 410.25 439.52 472.29 504.72 758.85 -------------------------------------------------------------------------------- K point 227 = 0.437500 0.562500 0.312500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 314.28 378.22 391.23 451.13 586.88 771.84 -------------------------------------------------------------------------------- K point 228 = 0.437500 0.562500 0.437500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 295.85 329.35 360.79 400.74 652.12 792.64 -------------------------------------------------------------------------------- K point 229 = 0.437500 0.562500 0.562500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 295.85 329.35 360.79 400.74 652.12 792.64 -------------------------------------------------------------------------------- K point 230 = 0.437500 0.562500 0.687500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 314.28 378.22 391.23 451.13 586.88 771.84 -------------------------------------------------------------------------------- K point 231 = 0.437500 0.562500 0.812500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 347.80 410.25 439.52 472.29 504.72 758.85 -------------------------------------------------------------------------------- K point 232 = 0.437500 0.562500 0.937500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 349.08 390.18 452.89 480.48 484.03 768.10 -------------------------------------------------------------------------------- K point 233 = 0.437500 0.687500 0.062500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 337.20 425.35 450.10 476.56 571.63 695.40 -------------------------------------------------------------------------------- K point 234 = 0.437500 0.687500 0.187500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 379.13 446.24 462.27 466.15 578.93 652.02 -------------------------------------------------------------------------------- K point 235 = 0.437500 0.687500 0.312500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 348.71 424.54 448.53 477.62 615.55 651.94 -------------------------------------------------------------------------------- K point 236 = 0.437500 0.687500 0.437500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 314.24 397.88 406.95 469.67 606.48 725.12 -------------------------------------------------------------------------------- K point 237 = 0.437500 0.687500 0.562500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 314.28 378.22 391.23 451.13 586.88 771.84 -------------------------------------------------------------------------------- K point 238 = 0.437500 0.687500 0.687500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 300.87 367.58 420.21 476.78 544.39 783.10 -------------------------------------------------------------------------------- K point 239 = 0.437500 0.687500 0.812500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 320.48 394.61 417.39 473.95 532.23 773.09 -------------------------------------------------------------------------------- K point 240 = 0.437500 0.687500 0.937500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 326.70 412.10 419.08 472.15 553.52 744.88 -------------------------------------------------------------------------------- K point 241 = 0.437500 0.812500 0.062500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 314.70 383.87 396.67 461.04 621.98 731.08 -------------------------------------------------------------------------------- K point 242 = 0.437500 0.812500 0.187500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 354.23 431.07 434.52 476.10 560.19 703.53 -------------------------------------------------------------------------------- K point 243 = 0.437500 0.812500 0.312500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 365.99 425.69 457.68 475.47 518.14 717.67 -------------------------------------------------------------------------------- K point 244 = 0.437500 0.812500 0.437500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 334.10 427.49 435.03 479.68 519.26 742.36 -------------------------------------------------------------------------------- K point 245 = 0.437500 0.812500 0.562500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 347.80 410.25 439.52 472.29 504.72 758.85 -------------------------------------------------------------------------------- K point 246 = 0.437500 0.812500 0.687500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 320.48 394.61 417.39 473.95 532.23 773.09 -------------------------------------------------------------------------------- K point 247 = 0.437500 0.812500 0.812500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 299.47 364.82 373.31 445.65 600.76 786.04 -------------------------------------------------------------------------------- K point 248 = 0.437500 0.812500 0.937500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 303.70 350.35 377.27 421.07 638.33 772.78 -------------------------------------------------------------------------------- K point 249 = 0.437500 0.937500 0.062500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 287.68 312.16 362.72 391.89 622.31 830.00 -------------------------------------------------------------------------------- K point 250 = 0.437500 0.937500 0.187500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 305.76 367.99 406.27 444.67 536.27 812.56 -------------------------------------------------------------------------------- K point 251 = 0.437500 0.937500 0.312500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 335.25 374.30 444.89 466.71 476.05 801.06 -------------------------------------------------------------------------------- K point 252 = 0.437500 0.937500 0.437500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 342.12 356.41 453.93 462.94 487.15 795.40 -------------------------------------------------------------------------------- K point 253 = 0.437500 0.937500 0.562500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 349.08 390.18 452.89 480.48 484.03 768.10 -------------------------------------------------------------------------------- K point 254 = 0.437500 0.937500 0.687500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 326.70 412.10 419.08 472.15 553.52 744.88 -------------------------------------------------------------------------------- K point 255 = 0.437500 0.937500 0.812500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 303.70 350.35 377.27 421.07 638.33 772.78 -------------------------------------------------------------------------------- K point 256 = 0.437500 0.937500 0.937500 Weight = 0.004 -------------------------------------------------------------------------------- Frequencies (cm-1) : 288.98 298.71 357.68 363.32 665.84 815.71 -------------------------------------------------------------------------------- Phonon properties (per mole of unit cells): Temperature = 0.000 K -------------------------------------------------------------------------------- Zero point energy = 0.174340 eV -------------------------------------------------------------------------------- Phonon density of states : -------------------------------------------------------------------------------- Frequency Density of States -------------------------------------------------------------------------------- 0.00000 | 0.000 18.00000 | 0.000 36.00000 |* 0.001 54.00000 | 0.000 72.00000 | 0.000 90.00000 |*** 0.005 108.00000 |* 0.002 126.00000 |* 0.002 144.00000 |* 0.001 162.00000 |******* 0.010 180.00000 |******* 0.010 198.00000 |* 0.002 216.00000 |************** 0.019 234.00000 |********** 0.014 252.00000 |**************** 0.021 270.00000 |********************* 0.027 288.00000 |****************************** 0.039 306.00000 |******************************** 0.041 324.00000 |****************** 0.023 342.00000 |****************************************** 0.054 360.00000 |********************************************* 0.058 378.00000 |****************************************************** 0.070 396.00000 |********************************************************* 0.074 414.00000 |************************************************************ 0.076 432.00000 |********************************************** 0.059 450.00000 |************************************************* 0.062 468.00000 |************************************************* 0.063 486.00000 |****** 0.008 504.00000 |************* 0.018 522.00000 |******* 0.010 540.00000 |**** 0.006 558.00000 |********** 0.014 576.00000 |********** 0.014 594.00000 |******* 0.010 612.00000 |********** 0.014 630.00000 |*** 0.005 648.00000 |********* 0.012 666.00000 |* 0.002 684.00000 |*** 0.004 702.00000 |************ 0.016 720.00000 |**** 0.006 738.00000 |**** 0.006 756.00000 |*************** 0.020 774.00000 |**** 0.006 792.00000 |******* 0.010 810.00000 |********* 0.012 828.00000 |********** 0.014 846.00000 |***** 0.007 864.00000 |* 0.002 882.00000 |******* 0.010 900.00000 |**** 0.006 918.00000 |**** 0.006 936.00000 |**** 0.006 954.00000 |*** 0.005 972.00000 |**** 0.006 990.00000 |**** 0.006 1008.00000 | 0.000 1026.00000 |**** 0.006 1044.00000 |* 0.002 1062.00000 |** 0.003 1080.00000 |* 0.002 1098.00000 | 0.001 1116.00000 | 0.000 1134.00000 | 0.000 -------------------------------------------------------------------------------- Phonon density of states written as MgO_4.dens Time to end of properties = 0.0676 seconds Peak dynamic memory used = 1.13 MB Timing analysis for Gulp : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- Calculation of reciprocal space energy and derivatives 0.0122 Calculation of real space energy and derivatives 0.0472 Calculation of properties 0.0002 Calculation of phonons 0.0634 Matrix diagonalisation 0.0006 -------------------------------------------------------------------------------- Total CPU time 0.0676 -------------------------------------------------------------------------------- Job Finished at 13:59.07 4th February 2016