element(s): ['Ca', 'Si'] AFLOW prototype label: AB3_tI32_139_de_im Parameter names: ['a', 'c/a', 'z2', 'x3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.2357', '1.5706013', '0.17404885', '0.66561473', '0.31457079', '0.10554489'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Ca', 'Si', 'Si'] representative atom coordinates = [[0. 0.5 0.25 ] [0. 0. 0.17404885] [0.66561473 0. 0. ] [0.31457079 0.31457079 0.10554489]] spacegroup = 139 cell = [[7.2357, 0, 0], [0, 7.2357, 0], [0, 0, 11.3644]] ========================================= Step Time Energy fmax BFGS: 0 15:49:54 -1056.341708 35.865557 BFGS: 1 15:49:54 -1062.888531 35.426071 BFGS: 2 15:49:54 -1066.176718 35.072161 BFGS: 3 15:49:54 -1067.998781 34.758104 BFGS: 4 15:49:54 -1068.990224 34.467482 BFGS: 5 15:49:54 -1069.450212 34.192269 BFGS: 6 15:49:54 -1069.541546 33.928648 BFGS: 7 15:49:54 -1069.365558 33.674241 BFGS: 8 15:49:54 -1068.989209 33.968343 BFGS: 9 15:49:54 -1068.301267 33.192468 BFGS: 10 15:49:54 -1067.845970 32.952397 BFGS: 11 15:49:54 -1067.213352 33.253989 BFGS: 12 15:49:54 -1066.363205 32.450786 BFGS: 13 15:49:54 -1065.826322 31.376468 BFGS: 14 15:49:54 -1065.716501 31.978009 BFGS: 15 15:49:54 -1065.210145 30.910847 BFGS: 16 15:49:54 -1065.205465 30.671688 BFGS: 17 15:49:54 -1064.782776 29.352651 BFGS: 18 15:49:55 -1064.973280 29.114926 BFGS: 19 15:49:55 -1064.720600 28.891737 BFGS: 20 15:49:55 -1064.189341 28.678311 BFGS: 21 15:49:55 -1063.469885 28.471953 BFGS: 22 15:49:55 -1062.616886 28.271052 BFGS: 23 15:49:55 -1061.666287 28.074489 BFGS: 24 15:49:55 -1060.642239 27.881651 BFGS: 25 15:49:55 -1059.562651 27.691947 BFGS: 26 15:49:55 -1058.440681 27.504931 BFGS: 27 15:49:55 -1057.285644 27.320363 BFGS: 28 15:49:55 -1056.105146 27.138084 BFGS: 29 15:49:55 -1054.904578 26.957856 BFGS: 30 15:49:55 -1053.688594 26.779534 BFGS: 31 15:49:55 -1052.460680 26.602993 BFGS: 32 15:49:55 -1051.223788 26.428108 BFGS: 33 15:49:56 -1049.981544 27.305643 BFGS: 34 15:49:56 -1048.938357 26.074791 BFGS: 35 15:49:56 -1048.206135 26.933124 BFGS: 36 15:49:56 -1047.432655 26.743397 BFGS: 37 15:49:56 -1046.553590 25.518441 BFGS: 38 15:49:56 -1045.911079 25.331194 BFGS: 39 15:49:56 -1045.141826 25.148785 BFGS: 40 15:49:56 -1044.273756 24.970429 BFGS: 41 15:49:56 -1043.327671 24.795535 BFGS: 42 15:49:56 -1042.319775 25.649421 BFGS: 43 15:49:56 -1041.329413 24.451229 BFGS: 44 15:49:56 -1040.506448 24.275638 BFGS: 45 15:49:56 -1039.598367 24.103579 BFGS: 46 15:49:56 -1038.622475 23.934919 BFGS: 47 15:49:56 -1037.593360 24.780802 BFGS: 48 15:49:56 -1036.568603 23.604334 BFGS: 49 15:49:56 -1035.668598 24.443171 BFGS: 50 15:49:56 -1034.723283 23.272467 BFGS: 51 15:49:56 -1033.878799 24.106509 BFGS: 52 15:49:56 -1032.960110 22.943162 BFGS: 53 15:49:56 -1032.125545 22.779069 BFGS: 54 15:49:56 -1031.208178 23.610390 BFGS: 55 15:49:57 -1030.228349 22.461136 BFGS: 56 15:49:57 -1029.321600 22.302877 BFGS: 57 15:49:57 -1028.342821 23.131250 BFGS: 58 15:49:57 -1027.312622 21.995626 BFGS: 59 15:49:57 -1026.344484 21.842768 BFGS: 60 15:49:57 -1025.313504 21.693114 BFGS: 61 15:49:57 -1024.233185 21.546244 BFGS: 62 15:49:57 -1023.112392 21.401865 BFGS: 63 15:49:57 -1021.959114 21.259715 BFGS: 64 15:49:57 -1020.779638 22.082731 BFGS: 65 15:49:57 -1019.596277 20.980030 BFGS: 66 15:49:57 -1018.464483 20.840339 BFGS: 67 15:49:57 -1017.303401 20.702641 BFGS: 68 15:49:57 -1016.118062 20.566944 BFGS: 69 15:49:57 -1014.912867 21.381915 BFGS: 70 15:49:57 -1013.704386 20.299578 BFGS: 71 15:49:57 -1012.537370 20.166298 BFGS: 72 15:49:57 -1011.348176 20.034794 BFGS: 73 15:49:57 -1010.140886 19.905009 BFGS: 74 15:49:57 -1008.919004 20.711463 BFGS: 75 15:49:57 -1007.694042 19.648942 BFGS: 76 15:49:58 -1006.501940 19.521565 BFGS: 77 15:49:58 -1005.293736 19.395696 BFGS: 78 15:49:58 -1004.071943 19.271408 BFGS: 79 15:49:58 -1002.838787 19.148539 BFGS: 80 15:49:58 -1001.596453 19.027014 BFGS: 81 15:49:58 -1000.346962 18.906754 BFGS: 82 15:49:58 -999.091328 19.699913 BFGS: 83 15:49:58 -997.837320 18.668767 BFGS: 84 15:49:58 -996.609867 18.550448 BFGS: 85 15:49:58 -995.374133 18.433379 BFGS: 86 15:49:58 -994.131884 19.218691 BFGS: 87 15:49:58 -992.887739 18.201945 BFGS: 88 15:49:58 -991.665889 18.087030 BFGS: 89 15:49:58 -990.436145 17.973338 BFGS: 90 15:49:58 -989.200360 17.860811 BFGS: 91 15:49:58 -987.959805 17.749402 BFGS: 92 15:49:58 -986.715286 17.639072 BFGS: 93 15:49:58 -985.467929 17.529777 BFGS: 94 15:49:58 -984.218278 17.421488 BFGS: 95 15:49:58 -982.967023 17.314168 BFGS: 96 15:49:58 -981.714790 17.207790 BFGS: 97 15:49:58 -980.462101 17.102325 BFGS: 98 15:49:58 -979.209336 16.997750 BFGS: 99 15:49:58 -977.956836 16.894042 BFGS: 100 15:49:58 -976.704980 16.791178 BFGS: 101 15:49:58 -975.454175 16.689140 BFGS: 102 15:49:58 -974.204272 16.587914 BFGS: 103 15:49:58 -972.956008 16.487460 BFGS: 104 15:49:58 -971.709336 16.387779 BFGS: 105 15:49:58 -970.464332 16.288880 BFGS: 106 15:49:58 -969.221193 16.190734 BFGS: 107 15:49:58 -967.980143 16.093281 BFGS: 108 15:49:58 -966.740999 15.996599 BFGS: 109 15:49:58 -965.504213 15.900627 BFGS: 110 15:49:58 -964.269907 15.805265 BFGS: 111 15:49:58 -963.038080 15.710640 BFGS: 112 15:49:59 -961.808432 15.616757 BFGS: 113 15:49:59 -960.581191 15.523552 BFGS: 114 15:49:59 -959.356647 15.431011 BFGS: 115 15:49:59 -958.134875 15.339100 BFGS: 116 15:49:59 -956.915733 15.247837 BFGS: 117 15:49:59 -955.699149 15.157250 BFGS: 118 15:49:59 -954.485262 15.067302 BFGS: 119 15:49:59 -953.274080 14.977985 BFGS: 120 15:49:59 -952.065773 14.889286 BFGS: 121 15:49:59 -950.860277 14.801206 BFGS: 122 15:49:59 -949.657537 14.713735 BFGS: 123 15:49:59 -948.457754 14.626864 BFGS: 124 15:49:59 -947.260752 14.540595 BFGS: 125 15:49:59 -946.066606 14.454915 BFGS: 126 15:49:59 -944.875425 14.369819 BFGS: 127 15:49:59 -943.686984 14.285309 BFGS: 128 15:49:59 -942.501842 14.201282 BFGS: 129 15:49:59 -941.319234 14.117917 BFGS: 130 15:49:59 -940.139451 14.035119 BFGS: 131 15:49:59 -938.962546 13.952878 BFGS: 132 15:49:59 -937.788623 13.871190 BFGS: 133 15:49:59 -936.617501 13.790054 BFGS: 134 15:49:59 -935.449285 13.709462 BFGS: 135 15:49:59 -934.283965 13.629410 BFGS: 136 15:49:59 -933.121558 13.549894 BFGS: 137 15:49:59 -931.961933 13.470911 BFGS: 138 15:49:59 -930.805665 13.392394 BFGS: 139 15:49:59 -929.652177 13.314436 BFGS: 140 15:49:59 -928.501172 13.237023 BFGS: 141 15:49:59 -927.353054 13.160122 BFGS: 142 15:49:59 -926.207949 13.083725 BFGS: 143 15:49:59 -925.065491 13.007840 BFGS: 144 15:49:59 -923.926247 12.932432 BFGS: 145 15:49:59 -922.789638 12.857541 BFGS: 146 15:49:59 -921.655742 12.783148 BFGS: 147 15:49:59 -920.524754 12.709217 BFGS: 148 15:49:59 -919.396471 12.635792 BFGS: 149 15:49:59 -918.271079 12.562852 BFGS: 150 15:49:59 -917.148332 12.490393 BFGS: 151 15:49:59 -916.028547 12.418406 BFGS: 152 15:49:59 -914.911466 12.346888 BFGS: 153 15:49:59 -913.797276 12.275807 BFGS: 154 15:49:59 -912.685679 12.205219 BFGS: 155 15:49:59 -911.576812 12.135090 BFGS: 156 15:49:59 -910.470756 12.065416 BFGS: 157 15:49:59 -909.367722 11.996110 BFGS: 158 15:49:59 -908.267028 11.927338 BFGS: 159 15:49:59 -907.169116 11.859011 BFGS: 160 15:49:59 -906.073972 11.791121 BFGS: 161 15:49:59 -904.981393 11.723676 BFGS: 162 15:49:59 -903.891549 11.656663 BFGS: 163 15:49:59 -902.804800 11.589994 BFGS: 164 15:49:59 -901.720289 11.523843 BFGS: 165 15:49:59 -900.638457 11.458117 BFGS: 166 15:49:59 -899.559280 11.392813 BFGS: 167 15:49:59 -898.482717 11.327926 BFGS: 168 15:49:59 -897.408931 11.263452 BFGS: 169 15:49:59 -896.337653 11.199393 BFGS: 170 15:49:59 -895.269002 11.135742 BFGS: 171 15:49:59 -894.202618 10.709024 BFGS: 172 15:50:00 -893.144569 10.647168 BFGS: 173 15:50:00 -892.088633 10.585757 BFGS: 174 15:50:00 -891.035083 10.524741 BFGS: 175 15:50:00 -889.983873 10.464121 BFGS: 176 15:50:00 -888.935114 10.403896 BFGS: 177 15:50:00 -887.888702 10.344063 BFGS: 178 15:50:00 -886.844814 10.284581 BFGS: 179 15:50:00 -885.803220 10.225524 BFGS: 180 15:50:00 -884.764390 10.166735 BFGS: 181 15:50:00 -883.727487 10.108443 BFGS: 182 15:50:00 -882.693173 10.050479 BFGS: 183 15:50:00 -881.661317 9.992889 BFGS: 184 15:50:00 -880.631727 9.935717 BFGS: 185 15:50:00 -879.604531 9.878888 BFGS: 186 15:50:00 -878.579686 9.822449 BFGS: 187 15:50:00 -877.557234 9.766371 BFGS: 188 15:50:00 -876.537223 9.710649 BFGS: 189 15:50:00 -875.519657 9.655281 BFGS: 190 15:50:00 -874.504671 9.600166 BFGS: 191 15:50:00 -873.491740 9.545504 BFGS: 192 15:50:00 -872.481351 9.491155 BFGS: 193 15:50:00 -871.473159 9.437184 BFGS: 194 15:50:00 -870.467773 9.383454 BFGS: 195 15:50:00 -869.464359 9.330164 BFGS: 196 15:50:00 -868.463278 9.277208 BFGS: 197 15:50:00 -867.464930 9.224493 BFGS: 198 15:50:00 -866.468886 9.172130 BFGS: 199 15:50:00 -865.474900 9.120169 BFGS: 200 15:50:00 -864.483285 9.068532 BFGS: 201 15:50:00 -863.493830 9.017221 BFGS: 202 15:50:00 -862.506822 8.966227 BFGS: 203 15:50:00 -861.522147 8.915551 BFGS: 204 15:50:00 -860.540943 8.865031 BFGS: 205 15:50:00 -859.560918 8.814985 BFGS: 206 15:50:00 -858.583042 8.765254 BFGS: 207 15:50:00 -857.607507 8.715829 BFGS: 208 15:50:00 -856.634309 8.666709 BFGS: 209 15:50:00 -855.663384 8.617893 BFGS: 210 15:50:00 -854.694738 8.569378 BFGS: 211 15:50:00 -853.728394 8.521160 BFGS: 212 15:50:00 -852.764289 8.473241 BFGS: 213 15:50:00 -851.802424 8.425615 BFGS: 214 15:50:00 -850.842775 8.378282 BFGS: 215 15:50:00 -849.885399 8.331241 BFGS: 216 15:50:00 -848.930202 8.284489 BFGS: 217 15:50:00 -847.977304 8.238020 BFGS: 218 15:50:00 -847.026595 8.191838 BFGS: 219 15:50:00 -846.078106 8.145936 BFGS: 220 15:50:00 -845.131739 8.100317 BFGS: 221 15:50:00 -844.187643 8.054975 BFGS: 222 15:50:00 -843.245760 8.009906 BFGS: 223 15:50:00 -842.305982 7.965115 BFGS: 224 15:50:00 -841.368410 7.920595 BFGS: 225 15:50:00 -840.432948 7.876346 BFGS: 226 15:50:00 -839.499733 7.832363 BFGS: 227 15:50:00 -838.568619 7.788649 BFGS: 228 15:50:00 -837.639708 7.745197 BFGS: 229 15:50:00 -836.712928 7.702007 BFGS: 230 15:50:00 -835.788591 7.659075 BFGS: 231 15:50:00 -834.866081 7.616405 BFGS: 232 15:50:00 -833.945635 7.573995 BFGS: 233 15:50:00 -833.027302 7.531839 BFGS: 234 15:50:00 -832.111070 7.489937 BFGS: 235 15:50:00 -831.196962 7.448285 BFGS: 236 15:50:00 -830.285002 7.406883 BFGS: 237 15:50:00 -829.375015 7.365730 BFGS: 238 15:50:00 -828.467149 7.324822 BFGS: 239 15:50:00 -827.561386 7.284158 BFGS: 240 15:50:00 -826.657641 7.243739 BFGS: 241 15:50:00 -825.756127 7.203554 BFGS: 242 15:50:00 -824.856581 7.163612 BFGS: 243 15:50:00 -823.958932 7.123913 BFGS: 244 15:50:00 -823.063350 7.084449 BFGS: 245 15:50:00 -822.169821 7.045218 BFGS: 246 15:50:00 -821.279036 7.006024 BFGS: 247 15:50:00 -820.389538 6.967262 BFGS: 248 15:50:00 -819.502043 6.928728 BFGS: 249 15:50:00 -818.616531 6.890423 BFGS: 250 15:50:00 -817.732956 6.852345 BFGS: 251 15:50:00 -816.851571 6.814467 BFGS: 252 15:50:00 -815.972054 6.776836 BFGS: 253 15:50:00 -815.094548 6.739425 BFGS: 254 15:50:00 -814.219417 6.702150 BFGS: 255 15:50:00 -813.345715 6.665181 BFGS: 256 15:50:00 -812.474023 6.628430 BFGS: 257 15:50:00 -811.604286 6.591894 BFGS: 258 15:50:00 -810.736509 6.555572 BFGS: 259 15:50:00 -809.870674 6.519464 BFGS: 260 15:50:00 -809.006792 6.483565 BFGS: 261 15:50:01 -808.144932 6.447846 BFGS: 262 15:50:01 -807.284848 6.412368 BFGS: 263 15:50:01 -806.426720 6.377095 BFGS: 264 15:50:01 -805.570417 6.342032 BFGS: 265 15:50:01 -804.716021 6.307171 BFGS: 266 15:50:01 -803.863572 6.272511 BFGS: 267 15:50:01 -803.013005 6.238054 BFGS: 268 15:50:01 -802.164378 6.203795 BFGS: 269 15:50:01 -801.317528 6.169737 BFGS: 270 15:50:01 -800.472584 6.135876 BFGS: 271 15:50:01 -799.629535 6.102211 BFGS: 272 15:50:01 -798.788300 6.068740 BFGS: 273 15:50:01 -797.948938 6.035462 BFGS: 274 15:50:01 -797.111558 6.002342 BFGS: 275 15:50:01 -796.275891 5.969449 BFGS: 276 15:50:01 -795.442038 5.936745 BFGS: 277 15:50:01 -794.610022 5.904228 BFGS: 278 15:50:01 -793.779832 5.871900 BFGS: 279 15:50:01 -792.951478 5.839755 BFGS: 280 15:50:01 -792.124809 5.807798 BFGS: 281 15:50:01 -791.300042 5.776021 BFGS: 282 15:50:01 -790.477087 5.744427 BFGS: 283 15:50:01 -789.655946 5.713013 BFGS: 284 15:50:01 -788.836621 5.681778 BFGS: 285 15:50:01 -788.019089 5.650720 BFGS: 286 15:50:01 -787.203205 5.619844 BFGS: 287 15:50:01 -786.389094 5.589143 BFGS: 288 15:50:01 -785.576782 5.558615 BFGS: 289 15:50:01 -784.766284 5.528260 BFGS: 290 15:50:01 -783.957582 5.498076 BFGS: 291 15:50:01 -783.150582 5.468066 BFGS: 292 15:50:01 -782.345421 5.438224 BFGS: 293 15:50:01 -781.542303 5.408423 BFGS: 294 15:50:01 -780.740414 5.378924 BFGS: 295 15:50:01 -779.940267 5.349591 BFGS: 296 15:50:01 -779.141909 5.320423 BFGS: 297 15:50:01 -778.345309 5.291418 BFGS: 298 15:50:01 -777.550401 5.262577 BFGS: 299 15:50:01 -776.757241 5.233898 BFGS: 300 15:50:01 -775.965588 5.205385 BFGS: 301 15:50:01 -775.175677 5.177031 BFGS: 302 15:50:01 -774.387507 5.148835 BFGS: 303 15:50:01 -773.601067 5.120796 BFGS: 304 15:50:01 -772.816557 5.092855 BFGS: 305 15:50:01 -772.033783 5.065065 BFGS: 306 15:50:01 -771.252334 5.037498 BFGS: 307 15:50:01 -770.472482 5.010087 BFGS: 308 15:50:01 -769.694277 4.982829 BFGS: 309 15:50:01 -768.917741 4.955723 BFGS: 310 15:50:01 -768.142934 4.928766 BFGS: 311 15:50:01 -767.370059 4.901916 BFGS: 312 15:50:01 -766.598564 4.875259 BFGS: 313 15:50:01 -765.828563 4.848753 BFGS: 314 15:50:01 -765.060190 4.822393 BFGS: 315 15:50:01 -764.293466 4.796180 BFGS: 316 15:50:01 -763.528419 4.770112 BFGS: 317 15:50:01 -762.765027 4.744186 BFGS: 318 15:50:01 -762.003208 4.718405 BFGS: 319 15:50:01 -761.244124 4.692671 BFGS: 320 15:50:01 -760.485418 4.667177 BFGS: 321 15:50:01 -759.728362 4.641823 BFGS: 322 15:50:01 -758.972925 4.616607 BFGS: 323 15:50:01 -758.219355 4.591509 BFGS: 324 15:50:01 -757.467055 4.566573 BFGS: 325 15:50:01 -756.716287 4.541774 BFGS: 326 15:50:01 -755.967064 4.517113 BFGS: 327 15:50:01 -755.219449 4.492585 BFGS: 328 15:50:01 -754.473428 4.468192 BFGS: 329 15:50:01 -753.728976 4.443932 BFGS: 330 15:50:01 -752.985208 4.303460 BFGS: 331 15:50:01 -752.244985 4.279742 BFGS: 332 15:50:01 -751.506319 4.256153 BFGS: 333 15:50:01 -750.769200 4.232692 BFGS: 334 15:50:01 -750.033647 4.209359 BFGS: 335 15:50:01 -749.300456 4.301194 BFGS: 336 15:50:01 -748.565156 4.163032 BFGS: 337 15:50:01 -747.834226 4.254564 BFGS: 338 15:50:01 -747.101439 4.117142 BFGS: 339 15:50:01 -746.372190 4.094373 BFGS: 340 15:50:01 -745.645194 4.185456 BFGS: 341 15:50:01 -744.916230 4.049167 BFGS: 342 15:50:01 -744.190708 4.026745 BFGS: 343 15:50:01 -743.467553 4.117383 BFGS: 344 15:50:01 -742.742573 3.982223 BFGS: 345 15:50:01 -742.020872 3.960142 BFGS: 346 15:50:01 -741.300576 3.938185 BFGS: 347 15:50:01 -740.581773 3.916352 BFGS: 348 15:50:01 -739.864431 3.894641 BFGS: 349 15:50:01 -739.148451 3.873053 BFGS: 350 15:50:01 -738.434922 3.761758 BFGS: 351 15:50:01 -737.722889 3.740726 BFGS: 352 15:50:02 -737.012595 3.796166 BFGS: 353 15:50:02 -736.301137 3.599489 BFGS: 354 15:50:02 -735.593942 3.579045 BFGS: 355 15:50:02 -734.888790 3.657835 BFGS: 356 15:50:02 -734.182640 3.538381 BFGS: 357 15:50:02 -733.480454 3.692335 BFGS: 358 15:50:02 -732.774641 3.498119 BFGS: 359 15:50:02 -732.073175 3.478175 BFGS: 360 15:50:02 -731.373552 3.556444 BFGS: 361 15:50:02 -730.672785 3.438597 BFGS: 362 15:50:02 -729.975260 3.418931 BFGS: 363 15:50:02 -729.279434 3.496893 BFGS: 364 15:50:02 -728.583394 3.551424 BFGS: 365 15:50:02 -727.886152 3.360642 BFGS: 366 15:50:02 -727.193254 3.341435 BFGS: 367 15:50:02 -726.501574 3.322343 BFGS: 368 15:50:02 -725.811302 3.303360 BFGS: 369 15:50:02 -725.123023 3.380723 BFGS: 370 15:50:02 -724.434123 3.361714 BFGS: 371 15:50:02 -723.745960 3.246987 BFGS: 372 15:50:02 -723.061355 3.324044 BFGS: 373 15:50:02 -722.375588 3.209921 BFGS: 374 15:50:02 -721.693302 3.286765 BFGS: 375 15:50:02 -721.009881 3.173244 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9858 15:52:52 -553.679845 0.000000 BFGS: 9859 15:52:52 -553.679844 0.000000 BFGS: 9860 15:52:52 -553.679845 0.000000 BFGS: 9861 15:52:52 -553.679844 0.000000 BFGS: 9862 15:52:52 -553.679845 0.000000 BFGS: 9863 15:52:52 -553.679844 0.000000 BFGS: 9864 15:52:52 -553.679844 0.000000 BFGS: 9865 15:52:52 -553.679845 0.000000 BFGS: 9866 15:52:52 -553.679844 0.000000 BFGS: 9867 15:52:52 -553.679845 0.000000 BFGS: 9868 15:52:52 -553.679845 0.000000 BFGS: 9869 15:52:52 -553.679844 0.000000 BFGS: 9870 15:52:52 -553.679845 0.000000 BFGS: 9871 15:52:52 -553.679845 0.000000 BFGS: 9872 15:52:52 -553.679845 0.000000 BFGS: 9873 15:52:52 -553.679844 0.000000 BFGS: 9874 15:52:52 -553.679844 0.000000 BFGS: 9875 15:52:52 -553.679845 0.000000 BFGS: 9876 15:52:52 -553.679844 0.000000 BFGS: 9877 15:52:52 -553.679845 0.000000 BFGS: 9878 15:52:52 -553.679844 0.000000 BFGS: 9879 15:52:52 -553.679845 0.000000 BFGS: 9880 15:52:52 -553.679845 0.000000 BFGS: 9881 15:52:52 -553.679845 0.000000 BFGS: 9882 15:52:52 -553.679844 0.000000 BFGS: 9883 15:52:52 -553.679845 0.000000 BFGS: 9884 15:52:52 -553.679844 0.000000 BFGS: 9885 15:52:52 -553.679845 0.000000 BFGS: 9886 15:52:52 -553.679844 0.000000 BFGS: 9887 15:52:52 -553.679845 0.000000 BFGS: 9888 15:52:52 -553.679844 0.000000 BFGS: 9889 15:52:52 -553.679845 0.000000 BFGS: 9890 15:52:52 -553.679844 0.000000 BFGS: 9891 15:52:52 -553.679845 0.000000 BFGS: 9892 15:52:52 -553.679844 0.000000 BFGS: 9893 15:52:52 -553.679846 0.000000 BFGS: 9894 15:52:52 -553.679844 0.000000 BFGS: 9895 15:52:52 -553.679844 0.000000 BFGS: 9896 15:52:52 -553.679845 0.000000 BFGS: 9897 15:52:52 -553.679845 0.000000 BFGS: 9898 15:52:52 -553.679844 0.000000 BFGS: 9899 15:52:52 -553.679845 0.000000 BFGS: 9900 15:52:52 -553.679844 0.000000 BFGS: 9901 15:52:52 -553.679845 0.000000 BFGS: 9902 15:52:52 -553.679844 0.000000 BFGS: 9903 15:52:52 -553.679845 0.000000 BFGS: 9904 15:52:52 -553.679845 0.000000 BFGS: 9905 15:52:52 -553.679845 0.000000 BFGS: 9906 15:52:52 -553.679844 0.000000 BFGS: 9907 15:52:52 -553.679845 0.000000 BFGS: 9908 15:52:52 -553.679844 0.000000 BFGS: 9909 15:52:52 -553.679844 0.000000 BFGS: 9910 15:52:52 -553.679845 0.000000 BFGS: 9911 15:52:52 -553.679845 0.000000 BFGS: 9912 15:52:53 -553.679844 0.000000 BFGS: 9913 15:52:53 -553.679845 0.000000 BFGS: 9914 15:52:53 -553.679844 0.000000 BFGS: 9915 15:52:53 -553.679845 0.000000 BFGS: 9916 15:52:53 -553.679844 0.000000 BFGS: 9917 15:52:53 -553.679844 0.000000 BFGS: 9918 15:52:53 -553.679845 0.000000 BFGS: 9919 15:52:53 -553.679845 0.000000 BFGS: 9920 15:52:53 -553.679845 0.000000 BFGS: 9921 15:52:53 -553.679844 0.000000 BFGS: 9922 15:52:53 -553.679845 0.000000 BFGS: 9923 15:52:53 -553.679844 0.000000 BFGS: 9924 15:52:53 -553.679845 0.000000 BFGS: 9925 15:52:53 -553.679844 0.000000 BFGS: 9926 15:52:53 -553.679845 0.000000 BFGS: 9927 15:52:53 -553.679844 0.000000 BFGS: 9928 15:52:53 -553.679845 0.000000 BFGS: 9929 15:52:53 -553.679844 0.000000 BFGS: 9930 15:52:53 -553.679845 0.000000 BFGS: 9931 15:52:53 -553.679844 0.000000 BFGS: 9932 15:52:53 -553.679845 0.000000 BFGS: 9933 15:52:53 -553.679845 0.000000 BFGS: 9934 15:52:53 -553.679845 0.000000 BFGS: 9935 15:52:53 -553.679844 0.000000 BFGS: 9936 15:52:53 -553.679845 0.000000 BFGS: 9937 15:52:53 -553.679845 0.000000 BFGS: 9938 15:52:53 -553.679844 0.000000 BFGS: 9939 15:52:53 -553.679845 0.000000 BFGS: 9940 15:52:53 -553.679844 0.000000 BFGS: 9941 15:52:53 -553.679844 0.000000 BFGS: 9942 15:52:53 -553.679845 0.000000 BFGS: 9943 15:52:53 -553.679844 0.000000 BFGS: 9944 15:52:53 -553.679845 0.000000 BFGS: 9945 15:52:53 -553.679845 0.000000 BFGS: 9946 15:52:53 -553.679845 0.000000 BFGS: 9947 15:52:53 -553.679845 0.000000 BFGS: 9948 15:52:53 -553.679844 0.000000 BFGS: 9949 15:52:53 -553.679844 0.000000 BFGS: 9950 15:52:53 -553.679845 0.000000 BFGS: 9951 15:52:53 -553.679844 0.000000 BFGS: 9952 15:52:53 -553.679845 0.000000 BFGS: 9953 15:52:53 -553.679845 0.000000 BFGS: 9954 15:52:53 -553.679845 0.000000 BFGS: 9955 15:52:53 -553.679845 0.000000 BFGS: 9956 15:52:53 -553.679844 0.000000 BFGS: 9957 15:52:53 -553.679845 0.000000 BFGS: 9958 15:52:53 -553.679845 0.000000 BFGS: 9959 15:52:53 -553.679844 0.000000 BFGS: 9960 15:52:53 -553.679846 0.000000 BFGS: 9961 15:52:53 -553.679844 0.000000 BFGS: 9962 15:52:53 -553.679844 0.000000 BFGS: 9963 15:52:53 -553.679845 0.000000 BFGS: 9964 15:52:53 -553.679845 0.000000 BFGS: 9965 15:52:53 -553.679844 0.000000 BFGS: 9966 15:52:53 -553.679845 0.000000 BFGS: 9967 15:52:53 -553.679844 0.000000 BFGS: 9968 15:52:53 -553.679845 0.000000 BFGS: 9969 15:52:53 -553.679844 0.000000 BFGS: 9970 15:52:53 -553.679845 0.000000 BFGS: 9971 15:52:53 -553.679845 0.000000 BFGS: 9972 15:52:53 -553.679845 0.000000 BFGS: 9973 15:52:53 -553.679844 0.000000 BFGS: 9974 15:52:53 -553.679845 0.000000 BFGS: 9975 15:52:53 -553.679844 0.000000 BFGS: 9976 15:52:53 -553.679846 0.000000 BFGS: 9977 15:52:53 -553.679844 0.000000 BFGS: 9978 15:52:53 -553.679844 0.000000 BFGS: 9979 15:52:53 -553.679845 0.000000 BFGS: 9980 15:52:53 -553.679845 0.000000 BFGS: 9981 15:52:53 -553.679844 0.000000 BFGS: 9982 15:52:53 -553.679845 0.000000 BFGS: 9983 15:52:53 -553.679844 0.000000 BFGS: 9984 15:52:53 -553.679845 0.000000 BFGS: 9985 15:52:53 -553.679844 0.000000 BFGS: 9986 15:52:53 -553.679845 0.000000 BFGS: 9987 15:52:53 -553.679844 0.000000 BFGS: 9988 15:52:53 -553.679845 0.000000 BFGS: 9989 15:52:53 -553.679845 0.000000 BFGS: 9990 15:52:53 -553.679845 0.000000 BFGS: 9991 15:52:53 -553.679844 0.000000 BFGS: 9992 15:52:53 -553.679844 0.000000 BFGS: 9993 15:52:53 -553.679845 0.000000 BFGS: 9994 15:52:53 -553.679844 0.000000 BFGS: 9995 15:52:54 -553.679845 0.000000 BFGS: 9996 15:52:54 -553.679845 0.000000 BFGS: 9997 15:52:54 -553.679844 0.000000 BFGS: 9998 15:52:54 -553.679845 0.000000 BFGS: 9999 15:52:54 -553.679844 0.000000 BFGS: 10000 15:52:54 -553.679845 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.361346037296068e-08 eV/Angstrom Maximum stress component: 5.952901723888396e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 5.00000000e-01 2.50000000e-01] [5.00000000e-01 1.00000000e+00 2.50000000e-01] [1.12486049e-32 5.00000000e-01 7.50000000e-01] [5.00000000e-01 1.00000000e+00 7.50000000e-01] [1.35719501e-33 1.00000000e+00 1.24181292e-01] [0.00000000e+00 1.00000000e+00 8.75818708e-01] [5.00000000e-01 5.00000000e-01 6.24181292e-01] [5.00000000e-01 5.00000000e-01 3.75818708e-01] [6.87756262e-01 1.00000000e+00 1.00000000e+00] [3.12243738e-01 1.00000000e+00 1.00000000e+00] [0.00000000e+00 6.87756262e-01 1.00000000e+00] [1.54273822e-33 3.12243738e-01 1.00000000e+00] [1.87756262e-01 5.00000000e-01 5.00000000e-01] [8.12243738e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.87756262e-01 5.00000000e-01] [5.00000000e-01 8.12243738e-01 5.00000000e-01] [3.28787297e-01 3.28787297e-01 1.52465895e-01] [6.71212703e-01 6.71212703e-01 1.52465895e-01] [6.71212703e-01 3.28787297e-01 1.52465895e-01] [3.28787297e-01 6.71212703e-01 1.52465895e-01] [6.71212703e-01 3.28787297e-01 8.47534105e-01] [3.28787297e-01 6.71212703e-01 8.47534105e-01] [3.28787297e-01 3.28787297e-01 8.47534105e-01] [6.71212703e-01 6.71212703e-01 8.47534105e-01] [8.28787297e-01 8.28787297e-01 6.52465895e-01] [1.71212703e-01 1.71212703e-01 6.52465895e-01] [1.71212703e-01 8.28787297e-01 6.52465895e-01] [8.28787297e-01 1.71212703e-01 6.52465895e-01] [1.71212703e-01 8.28787297e-01 3.47534105e-01] [8.28787297e-01 1.71212703e-01 3.47534105e-01] [8.28787297e-01 8.28787297e-01 3.47534105e-01] [1.71212703e-01 1.71212703e-01 3.47534105e-01]] cellpar = Cell([[16.322502910365575, 1.0022755364752448e-34, -1.7163470184370418e-30], [5.774225041426182e-35, 16.32250291036558, -3.3915272196383136e-16], [-1.1112739819725474e-30, -5.89767412221847e-16, 19.1778126577531]]) forces = [[ 2.51487977e-32 -2.01190382e-31 -9.45539166e-30] [-4.02380763e-31 6.03571145e-31 -9.45539166e-30] [-3.52083168e-31 6.03571145e-31 -5.67323500e-30] [ 7.67059813e-61 -2.01190382e-31 -1.32375483e-29] [ 4.02380762e-31 -7.26175471e-25 2.36134604e-08] [ 2.01190383e-31 7.26174666e-25 -2.36134604e-08] [ 4.02380762e-31 -7.26174968e-25 2.36134604e-08] [ 2.01190383e-31 7.26174767e-25 -2.36134604e-08] [ 1.23664304e-08 4.02380763e-31 -1.30035731e-39] [-1.23664304e-08 -7.59354782e-44 1.30035731e-39] [-2.01190382e-31 1.23664304e-08 -2.56952536e-25] [ 6.03571145e-31 -1.23664304e-08 2.56952536e-25] [ 1.23664304e-08 7.59354782e-44 -1.30035731e-39] [-1.23664304e-08 -7.59354782e-44 1.30035731e-39] [ 4.37473054e-44 1.23664304e-08 -2.56952536e-25] [ 8.04761526e-31 -1.23664304e-08 2.56952536e-25] [-4.07277742e-09 -4.07277742e-09 1.11184957e-08] [ 4.07277742e-09 4.07277742e-09 1.11184957e-08] [ 4.07277742e-09 -4.07277742e-09 1.11184957e-08] [-4.07277742e-09 4.07277742e-09 1.11184957e-08] [ 4.07277742e-09 -4.07277742e-09 -1.11184957e-08] [-4.07277742e-09 4.07277742e-09 -1.11184957e-08] [-4.07277742e-09 -4.07277742e-09 -1.11184957e-08] [ 4.07277742e-09 4.07277742e-09 -1.11184957e-08] [-4.07277742e-09 -4.07277742e-09 1.11184957e-08] [ 4.07277742e-09 4.07277742e-09 1.11184957e-08] [ 4.07277742e-09 -4.07277742e-09 1.11184957e-08] [-4.07277742e-09 4.07277742e-09 1.11184957e-08] [ 4.07277742e-09 -4.07277742e-09 -1.11184957e-08] [-4.07277742e-09 4.07277742e-09 -1.11184957e-08] [-4.07277742e-09 -4.07277742e-09 -1.11184957e-08] [ 4.07277742e-09 4.07277742e-09 -1.11184957e-08]] stress = [ 5.95290172e-10 5.95290172e-10 9.48480298e-11 3.15059058e-26 1.26004084e-33 -3.28728353e-49] energy per atom = -17.3024951663086 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0