element(s): ['Si'] AFLOW prototype label: A_cI82_217_acgh Parameter names: ['a', 'x2', 'x3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.484', '0.60872638', '0.067937819', '0.29127613', '0.022996208', '0.36892608', '0.23626523'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.10872638 0.10872638 0.10872638] [0.06793782 0.06793782 0.29127613] [0.52299621 0.86892608 0.73626523]] spacegroup = 217 cell = [[12.484, 0, 0], [0, 12.484, 0], [0, 0, 12.484]] ========================================= Step Time Energy fmax BFGS: 0 17:19:59 -601.900592 9.216728 BFGS: 1 17:19:59 -604.081762 9.207583 BFGS: 2 17:20:00 -605.995127 9.187688 BFGS: 3 17:20:00 -607.752809 9.163913 BFGS: 4 17:20:01 -609.409702 9.138959 BFGS: 5 17:20:02 -610.997564 9.113980 BFGS: 6 17:20:02 -612.536153 9.089452 BFGS: 7 17:20:02 -614.038804 9.069194 BFGS: 8 17:20:03 -615.514738 9.045856 BFGS: 9 17:20:04 -616.968731 9.023095 BFGS: 10 17:20:04 -618.404980 9.000851 BFGS: 11 17:20:04 -619.826518 8.979054 BFGS: 12 17:20:05 -621.235733 8.961300 BFGS: 13 17:20:05 -622.633808 8.940280 BFGS: 14 17:20:05 -624.022470 8.919541 BFGS: 15 17:20:06 -625.402668 8.899042 BFGS: 16 17:20:06 -626.775253 8.880587 BFGS: 17 17:20:07 -628.140855 8.860509 BFGS: 18 17:20:07 -629.499795 8.840595 BFGS: 19 17:20:07 -630.852474 8.820841 BFGS: 20 17:20:08 -632.199233 8.801243 BFGS: 21 17:20:08 -633.540478 8.783646 BFGS: 22 17:20:09 -634.876799 8.764332 BFGS: 23 17:20:09 -636.207997 8.745184 BFGS: 24 17:20:10 -637.534325 8.726211 BFGS: 25 17:20:10 -638.856032 8.707422 BFGS: 26 17:20:11 -640.173365 8.688824 BFGS: 27 17:20:11 -641.486577 8.670422 BFGS: 28 17:20:11 -642.795920 8.652218 BFGS: 29 17:20:12 -644.102094 8.637917 BFGS: 30 17:20:12 -645.404735 8.620049 BFGS: 31 17:20:12 -646.704271 8.602377 BFGS: 32 17:20:12 -648.000936 8.584887 BFGS: 33 17:20:13 -649.294954 8.567561 BFGS: 34 17:20:13 -650.586534 8.550381 BFGS: 35 17:20:13 -651.875872 8.533325 BFGS: 36 17:20:14 -653.163142 8.516371 BFGS: 37 17:20:14 -654.448499 8.499493 BFGS: 38 17:20:15 -655.732076 8.482664 BFGS: 39 17:20:15 -657.013981 8.465855 BFGS: 40 17:20:16 -658.294300 8.449035 BFGS: 41 17:20:16 -659.573091 8.432173 BFGS: 42 17:20:16 -660.850830 8.418970 BFGS: 43 17:20:17 -662.127296 8.401938 BFGS: 44 17:20:17 -663.402291 8.384770 BFGS: 45 17:20:18 -664.675764 8.367423 BFGS: 46 17:20:18 -665.947649 8.349858 BFGS: 47 17:20:19 -667.217859 8.332035 BFGS: 48 17:20:19 -668.486290 8.313915 BFGS: 49 17:20:20 -669.752818 8.295458 BFGS: 50 17:20:20 -671.017305 8.276623 BFGS: 51 17:20:21 -672.279595 8.257371 BFGS: 52 17:20:21 -673.539523 8.237660 BFGS: 53 17:20:22 -674.796909 8.217450 BFGS: 54 17:20:22 -676.051567 8.196701 BFGS: 55 17:20:23 -677.303303 8.175375 BFGS: 56 17:20:23 -678.551922 8.153432 BFGS: 57 17:20:23 -679.797223 8.130837 BFGS: 58 17:20:24 -681.039006 8.107554 BFGS: 59 17:20:24 -682.277074 8.083549 BFGS: 60 17:20:25 -683.511231 8.058792 BFGS: 61 17:20:26 -684.741283 8.033253 BFGS: 62 17:20:26 -685.967043 8.006903 BFGS: 63 17:20:27 -687.188327 7.979718 BFGS: 64 17:20:27 -688.404958 7.951674 BFGS: 65 17:20:27 -689.616762 7.922749 BFGS: 66 17:20:28 -690.823572 7.892923 BFGS: 67 17:20:28 -692.025225 7.862179 BFGS: 68 17:20:29 -693.221563 7.830499 BFGS: 69 17:20:29 -694.412434 7.797869 BFGS: 70 17:20:30 -695.597690 7.764275 BFGS: 71 17:20:30 -696.777185 7.729704 BFGS: 72 17:20:31 -697.950779 7.694146 BFGS: 73 17:20:31 -699.118335 7.657590 BFGS: 74 17:20:31 -700.279717 7.620027 BFGS: 75 17:20:32 -701.434793 7.581449 BFGS: 76 17:20:32 -702.583434 7.541847 BFGS: 77 17:20:32 -703.725512 7.501214 BFGS: 78 17:20:33 -704.860901 7.459544 BFGS: 79 17:20:33 -705.989476 7.416830 BFGS: 80 17:20:33 -707.111271 7.376885 BFGS: 81 17:20:33 -708.226202 7.332032 BFGS: 82 17:20:33 -709.333901 7.286110 BFGS: 83 17:20:33 -710.434306 7.239128 BFGS: 84 17:20:34 -711.527305 7.191083 BFGS: 85 17:20:34 -712.613129 7.145804 BFGS: 86 17:20:34 -713.691972 7.095714 BFGS: 87 17:20:34 -714.763059 7.044546 BFGS: 88 17:20:35 -715.826562 6.996140 BFGS: 89 17:20:35 -716.882484 6.942859 BFGS: 90 17:20:35 -717.930379 6.888495 BFGS: 91 17:20:36 -718.970116 6.833048 BFGS: 92 17:20:36 -720.001581 6.776519 BFGS: 93 17:20:36 -721.025066 6.722766 BFGS: 94 17:20:36 -722.039966 6.664057 BFGS: 95 17:20:36 -723.046768 6.608121 BFGS: 96 17:20:37 -724.044925 6.547269 BFGS: 97 17:20:37 -725.034410 6.485342 BFGS: 98 17:20:37 -726.015112 6.422354 BFGS: 99 17:20:37 -726.986945 6.358313 BFGS: 100 17:20:37 -727.949852 6.293228 BFGS: 101 17:20:37 -728.903786 6.227112 BFGS: 102 17:20:37 -729.848785 6.160625 BFGS: 103 17:20:38 -730.784789 6.092503 BFGS: 104 17:20:38 -731.711759 6.023395 BFGS: 105 17:20:38 -732.629721 5.953325 BFGS: 106 17:20:38 -733.538709 5.882323 BFGS: 107 17:20:38 -734.438781 5.810418 BFGS: 108 17:20:38 -735.330025 5.737648 BFGS: 109 17:20:38 -736.212557 5.664053 BFGS: 110 17:20:38 -737.086529 5.589679 BFGS: 111 17:20:38 -737.952130 5.514581 BFGS: 112 17:20:39 -738.809590 5.438819 BFGS: 113 17:20:39 -739.659188 5.362462 BFGS: 114 17:20:40 -740.501253 5.285586 BFGS: 115 17:20:40 -741.336170 5.208278 BFGS: 116 17:20:40 -742.164384 5.130633 BFGS: 117 17:20:41 -742.986551 5.056668 BFGS: 118 17:20:41 -743.804018 4.978727 BFGS: 119 17:20:42 -744.616488 4.900810 BFGS: 120 17:20:42 -745.424660 4.823059 BFGS: 121 17:20:43 -746.229435 4.745597 BFGS: 122 17:20:43 -747.031681 4.672519 BFGS: 123 17:20:44 -747.833365 4.596162 BFGS: 124 17:20:44 -748.634182 4.520591 BFGS: 125 17:20:45 -749.435248 4.445957 BFGS: 126 17:20:45 -750.238033 4.380278 BFGS: 127 17:20:45 -751.043380 4.307993 BFGS: 128 17:20:46 -751.851543 4.236990 BFGS: 129 17:20:46 -752.663197 4.167372 BFGS: 130 17:20:46 -753.478739 4.099182 BFGS: 131 17:20:46 -754.298136 4.032368 BFGS: 132 17:20:47 -755.120083 3.966661 BFGS: 133 17:20:47 -755.947285 3.902428 BFGS: 134 17:20:47 -756.782254 3.840035 BFGS: 135 17:20:48 -757.627739 3.779807 BFGS: 136 17:20:48 -758.486599 3.722219 BFGS: 137 17:20:48 -759.362257 3.667632 BFGS: 138 17:20:49 -760.258145 3.616698 BFGS: 139 17:20:49 -761.179325 3.573751 BFGS: 140 17:20:49 -762.130396 3.531906 BFGS: 141 17:20:49 -763.116148 3.503184 BFGS: 142 17:20:50 -764.140306 3.472734 BFGS: 143 17:20:50 -765.208189 3.448930 BFGS: 144 17:20:50 -766.324827 3.432916 BFGS: 145 17:20:51 -767.496550 3.428772 BFGS: 146 17:20:51 -768.728060 3.430395 BFGS: 147 17:20:51 -770.025606 3.440299 BFGS: 148 17:20:52 -771.391842 3.463103 BFGS: 149 17:20:53 -772.836722 3.491424 BFGS: 150 17:20:53 -774.265869 3.512864 BFGS: 151 17:20:53 -775.810274 3.559195 BFGS: 152 17:20:54 -777.438486 3.617514 BFGS: 153 17:20:54 -779.147335 3.686891 BFGS: 154 17:20:54 -780.936279 3.767131 BFGS: 155 17:20:55 -782.803603 3.857852 BFGS: 156 17:20:55 -784.746507 3.958515 BFGS: 157 17:20:55 -786.762725 4.072479 BFGS: 158 17:20:55 -788.849596 4.195155 BFGS: 159 17:20:55 -791.001078 4.321608 BFGS: 160 17:20:55 -793.208961 4.458582 BFGS: 161 17:20:55 -795.468956 4.597183 BFGS: 162 17:20:56 -797.772687 4.740170 BFGS: 163 17:20:56 -800.114496 4.890646 BFGS: 164 17:20:56 -802.489644 5.043568 BFGS: 165 17:20:56 -804.891131 5.194104 BFGS: 166 17:20:56 -807.313026 5.345125 BFGS: 167 17:20:57 -809.750776 5.495981 BFGS: 168 17:20:57 -812.199579 5.645901 BFGS: 169 17:20:57 -814.655101 5.794208 BFGS: 170 17:20:57 -817.113301 5.940283 BFGS: 171 17:20:58 -819.570456 6.083575 BFGS: 172 17:20:58 -822.023133 6.223589 BFGS: 173 17:20:59 -824.468797 6.365987 BFGS: 174 17:20:59 -826.905602 6.502341 BFGS: 175 17:20:59 -829.329256 6.630172 BFGS: 176 17:20:59 -831.737433 6.757346 BFGS: 177 17:20:59 -834.127579 6.875375 BFGS: 178 17:20:59 -836.498581 6.988286 BFGS: 179 17:20:59 -838.849336 7.100027 BFGS: 180 17:21:00 -841.180295 7.206547 BFGS: 181 17:21:00 -843.488682 7.303477 BFGS: 182 17:21:00 -845.774170 7.395187 BFGS: 183 17:21:00 -848.037331 7.487811 BFGS: 184 17:21:00 -850.280441 7.569665 BFGS: 185 17:21:00 -852.501189 7.646334 BFGS: 186 17:21:00 -854.701308 7.718329 BFGS: 187 17:21:00 -856.882446 7.785967 BFGS: 188 17:21:00 -859.046548 7.851639 BFGS: 189 17:21:00 -861.196178 7.915610 BFGS: 190 17:21:00 -863.338881 7.973211 BFGS: 191 17:21:00 -865.469697 8.023496 BFGS: 192 17:21:01 -867.593623 8.075617 BFGS: 193 17:21:01 -869.710093 8.125400 BFGS: 194 17:21:01 -871.820679 8.173073 BFGS: 195 17:21:01 -873.926989 8.218912 BFGS: 196 17:21:01 -876.030532 8.263167 BFGS: 197 17:21:01 -878.132690 8.306058 BFGS: 198 17:21:01 -880.234726 8.347782 BFGS: 199 17:21:01 -882.337797 8.388516 BFGS: 200 17:21:01 -884.442970 8.428417 BFGS: 201 17:21:01 -886.551238 8.467625 BFGS: 202 17:21:01 -888.664872 8.512512 BFGS: 203 17:21:02 -890.786119 8.551223 BFGS: 204 17:21:02 -892.912582 8.589385 BFGS: 205 17:21:02 -895.045434 8.627286 BFGS: 206 17:21:02 -897.185539 8.665030 BFGS: 207 17:21:02 -899.333667 8.702702 BFGS: 208 17:21:02 -901.490562 8.740382 BFGS: 209 17:21:02 -903.657749 8.782325 BFGS: 210 17:21:02 -905.837044 8.824944 BFGS: 211 17:21:02 -908.026846 8.863228 BFGS: 212 17:21:02 -910.228135 8.901807 BFGS: 213 17:21:03 -912.442188 8.944898 BFGS: 214 17:21:03 -914.671457 8.984585 BFGS: 215 17:21:03 -916.912037 9.024356 BFGS: 216 17:21:03 -919.167294 9.068782 BFGS: 217 17:21:03 -921.439447 9.109835 BFGS: 218 17:21:03 -923.726042 9.151275 BFGS: 219 17:21:03 -926.029509 9.193386 BFGS: 220 17:21:03 -928.350549 9.236242 BFGS: 221 17:21:03 -930.689918 9.279886 BFGS: 222 17:21:04 -933.048349 9.324354 BFGS: 223 17:21:04 -935.427221 9.373898 BFGS: 224 17:21:04 -937.828540 9.420370 BFGS: 225 17:21:04 -940.252410 9.476217 BFGS: 226 17:21:04 -942.701406 9.525422 BFGS: 227 17:21:04 -945.168889 9.574512 BFGS: 228 17:21:04 -947.660524 9.633033 BFGS: 229 17:21:04 -950.175218 9.683706 BFGS: 230 17:21:04 -952.716371 9.739991 BFGS: 231 17:21:04 -955.283496 9.797233 BFGS: 232 17:21:05 -957.880392 9.851635 BFGS: 233 17:21:05 -960.502476 9.906805 BFGS: 234 17:21:05 -963.152479 9.962943 BFGS: 235 17:21:05 -965.830294 10.019959 BFGS: 236 17:21:05 -968.536703 10.077839 BFGS: 237 17:21:05 -971.272053 10.136526 BFGS: 238 17:21:05 -974.036760 10.195960 BFGS: 239 17:21:05 -976.831101 10.256066 BFGS: 240 17:21:05 -979.655286 10.316756 BFGS: 241 17:21:05 -982.509420 10.377927 BFGS: 242 17:21:05 -985.395102 10.443763 BFGS: 243 17:21:06 -988.314622 10.506640 BFGS: 244 17:21:06 -991.260450 10.568602 BFGS: 245 17:21:06 -994.236061 10.630602 BFGS: 246 17:21:06 -997.240126 10.692286 BFGS: 247 17:21:06 -1000.272361 10.753518 BFGS: 248 17:21:06 -1003.331849 10.814060 BFGS: 249 17:21:06 -1006.417781 10.873696 BFGS: 250 17:21:06 -1009.529083 10.932169 BFGS: 251 17:21:06 -1012.664848 10.993504 BFGS: 252 17:21:06 -1015.821387 11.048547 BFGS: 253 17:21:06 -1018.999793 11.101684 BFGS: 254 17:21:07 -1022.199387 11.156846 BFGS: 255 17:21:07 -1025.417885 11.205715 BFGS: 256 17:21:07 -1028.651450 11.250616 BFGS: 257 17:21:07 -1031.904350 11.296804 BFGS: 258 17:21:07 -1035.177649 11.335156 BFGS: 259 17:21:07 -1038.468623 11.369266 BFGS: 260 17:21:07 -1041.778313 11.398847 BFGS: 261 17:21:07 -1045.110730 11.423507 BFGS: 262 17:21:07 -1048.471861 11.446945 BFGS: 263 17:21:07 -1051.877942 11.461803 BFGS: 264 17:21:07 -1055.338219 11.472121 BFGS: 265 17:21:07 -1058.897312 11.477961 BFGS: 266 17:21:08 -1062.567976 11.472970 BFGS: 267 17:21:08 -1066.347868 11.469571 BFGS: 268 17:21:08 -1070.130950 11.467825 BFGS: 269 17:21:08 -1073.910198 11.459809 BFGS: 270 17:21:08 -1077.690305 11.449358 BFGS: 271 17:21:08 -1081.394832 11.444585 BFGS: 272 17:21:08 -1084.892099 11.483028 BFGS: 273 17:21:08 -1088.234630 11.460988 BFGS: 274 17:21:08 -1091.290338 11.440765 BFGS: 275 17:21:08 -1094.096177 11.404908 BFGS: 276 17:21:08 -1096.761437 11.355342 BFGS: 277 17:21:08 -1099.329307 11.300954 BFGS: 278 17:21:09 -1101.815916 11.237922 BFGS: 279 17:21:09 -1104.230241 11.163643 BFGS: 280 17:21:09 -1106.582841 11.086930 BFGS: 281 17:21:09 -1108.873002 10.999663 BFGS: 282 17:21:09 -1111.109871 10.907054 BFGS: 283 17:21:09 -1113.295885 10.809250 BFGS: 284 17:21:09 -1115.434301 10.706578 BFGS: 285 17:21:09 -1117.528739 10.603682 BFGS: 286 17:21:09 -1119.580467 10.491939 BFGS: 287 17:21:10 -1121.594140 10.376275 BFGS: 288 17:21:10 -1123.573271 10.256397 BFGS: 289 17:21:10 -1125.519141 10.137308 BFGS: 290 17:21:10 -1127.430641 10.010159 BFGS: 291 17:21:10 -1129.316004 9.885835 BFGS: 292 17:21:10 -1131.169987 9.752593 BFGS: 293 17:21:10 -1132.999367 9.614829 BFGS: 294 17:21:10 -1134.806028 9.476148 BFGS: 295 17:21:10 -1136.588452 9.336176 BFGS: 296 17:21:11 -1138.347547 9.188811 BFGS: 297 17:21:11 -1140.085772 9.038409 BFGS: 298 17:21:11 -1141.806138 8.884544 BFGS: 299 17:21:11 -1143.506659 8.727931 BFGS: 300 17:21:11 -1145.189903 8.567934 BFGS: 301 17:21:11 -1146.855344 8.405148 BFGS: 302 17:21:11 -1148.505491 8.245750 BFGS: 303 17:21:11 -1150.127741 8.076888 BFGS: 304 17:21:11 -1151.747534 7.904660 BFGS: 305 17:21:11 -1153.355778 7.729841 BFGS: 306 17:21:12 -1154.952028 7.551932 BFGS: 307 17:21:12 -1156.537030 7.371245 BFGS: 308 17:21:12 -1158.112149 7.187546 BFGS: 309 17:21:12 -1159.678856 7.005655 BFGS: 310 17:21:12 -1161.231716 6.816086 BFGS: 311 17:21:12 -1162.784457 6.624279 BFGS: 312 17:21:12 -1164.330051 6.429407 BFGS: 313 17:21:12 -1165.873733 6.326517 BFGS: 314 17:21:12 -1167.412268 6.437219 BFGS: 315 17:21:13 -1168.955427 6.552895 BFGS: 316 17:21:13 -1170.481346 6.672082 BFGS: 317 17:21:13 -1172.037455 6.798405 BFGS: 318 17:21:13 -1173.534455 6.924934 BFGS: 319 17:21:13 -1175.136289 7.064291 BFGS: 320 17:21:13 -1176.613831 7.199716 BFGS: 321 17:21:13 -1178.209989 7.347679 BFGS: 322 17:21:13 -1179.675152 7.493488 BFGS: 323 17:21:13 -1181.217472 7.654312 BFGS: 324 17:21:13 -1182.647195 7.810926 BFGS: 325 17:21:14 -1184.419163 7.986979 BFGS: 326 17:21:14 -1186.240601 8.170577 BFGS: 327 17:21:14 -1188.091405 8.354883 BFGS: 328 17:21:14 -1189.959151 8.536939 BFGS: 329 17:21:14 -1191.836874 8.714313 BFGS: 330 17:21:14 -1193.721593 8.885408 BFGS: 331 17:21:14 -1195.611326 9.048689 BFGS: 332 17:21:14 -1197.504573 9.202865 BFGS: 333 17:21:14 -1199.398214 9.345702 BFGS: 334 17:21:14 -1201.291987 9.486071 BFGS: 335 17:21:15 -1203.183617 9.608268 BFGS: 336 17:21:15 -1205.068440 9.710140 BFGS: 337 17:21:15 -1206.943630 9.794746 BFGS: 338 17:21:15 -1208.805650 9.860488 BFGS: 339 17:21:15 -1210.651244 9.905930 BFGS: 340 17:21:15 -1212.476631 9.929303 BFGS: 341 17:21:15 -1214.278171 9.929197 BFGS: 342 17:21:15 -1216.052269 9.903876 BFGS: 343 17:21:16 -1217.794623 9.852326 BFGS: 344 17:21:16 -1219.500679 9.772172 BFGS: 345 17:21:16 -1221.166638 9.663481 BFGS: 346 17:21:16 -1222.787102 9.523900 BFGS: 347 17:21:16 -1224.358517 9.353065 BFGS: 348 17:21:16 -1225.874845 9.148440 BFGS: 349 17:21:16 -1227.333477 8.911805 BFGS: 350 17:21:16 -1228.727768 8.639339 BFGS: 351 17:21:16 -1230.056906 8.334961 BFGS: 352 17:21:16 -1231.313649 7.992828 BFGS: 353 17:21:16 -1232.500769 7.621448 BFGS: 354 17:21:16 -1233.607469 7.210732 BFGS: 355 17:21:16 -1234.641378 6.780473 BFGS: 356 17:21:16 -1235.591646 6.303802 BFGS: 357 17:21:17 -1236.470670 5.809702 BFGS: 358 17:21:17 -1237.265751 5.280391 BFGS: 359 17:21:17 -1237.996439 5.032146 BFGS: 360 17:21:17 -1238.657367 5.342011 BFGS: 361 17:21:17 -1239.271228 5.641920 BFGS: 362 17:21:17 -1239.847456 5.933165 BFGS: 363 17:21:17 -1240.413069 6.203997 BFGS: 364 17:21:17 -1240.991426 6.456238 BFGS: 365 17:21:17 -1241.617074 6.675005 BFGS: 366 17:21:17 -1242.320646 6.856522 BFGS: 367 17:21:17 -1243.137301 6.985687 BFGS: 368 17:21:17 -1244.092335 7.056474 BFGS: 369 17:21:17 -1245.210026 7.055212 BFGS: 370 17:21:17 -1246.477056 6.977178 BFGS: 371 17:21:17 -1247.872964 6.841266 BFGS: 372 17:21:17 -1249.354416 6.653881 BFGS: 373 17:21:17 -1250.867007 6.457340 BFGS: 374 17:21:17 -1252.642521 6.202494 BFGS: 375 17:21:18 -1254.993435 5.827534 BFGS: 376 17:21:18 -1257.982171 5.340629 BFGS: 377 17:21:18 -1261.578415 4.767973 BFGS: 378 17:21:18 -1265.855546 4.122711 BFGS: 379 17:21:18 -1270.846387 3.865065 BFGS: 380 17:21:18 -1276.560841 4.169573 BFGS: 381 17:21:18 -1282.948577 4.414328 BFGS: 382 17:21:18 -1289.876188 4.496178 BFGS: 383 17:21:18 -1297.060473 4.278621 BFGS: 384 17:21:18 -1303.966494 3.522927 BFGS: 385 17:21:18 -1309.855326 3.615454 BFGS: 386 17:21:18 -1313.842873 3.718726 BFGS: 387 17:21:18 -1316.508822 4.630397 BFGS: 388 17:21:18 -1320.734582 5.415797 BFGS: 389 17:21:18 -1324.346469 5.771588 BFGS: 390 17:21:18 -1325.416527 5.869130 BFGS: 391 17:21:18 -1326.062138 5.933021 BFGS: 392 17:21:18 -1327.487319 6.354259 BFGS: 393 17:21:18 -1328.824433 6.320741 BFGS: 394 17:21:18 -1330.396165 5.939806 BFGS: 395 17:21:19 -1330.947687 5.926061 BFGS: 396 17:21:19 -1332.539939 5.856316 BFGS: 397 17:21:19 -1333.924871 5.728126 BFGS: 398 17:21:19 -1335.024273 5.560200 BFGS: 399 17:21:19 -1335.881542 5.335021 BFGS: 400 17:21:19 -1336.577424 5.052724 BFGS: 401 17:21:19 -1337.244317 4.747869 BFGS: 402 17:21:19 -1337.898827 4.423409 BFGS: 403 17:21:19 -1338.540599 4.090274 BFGS: 404 17:21:19 -1339.158557 3.748367 BFGS: 405 17:21:19 -1339.743392 3.399200 BFGS: 406 17:21:19 -1340.285086 3.044376 BFGS: 407 17:21:19 -1340.776406 2.679898 BFGS: 408 17:21:19 -1341.211402 2.312163 BFGS: 409 17:21:19 -1341.584835 1.932023 BFGS: 410 17:21:19 -1341.893228 1.544030 BFGS: 411 17:21:19 -1342.133500 1.147968 BFGS: 412 17:21:19 -1342.303177 0.743814 BFGS: 413 17:21:19 -1342.400081 0.331363 BFGS: 414 17:21:20 -1342.423838 0.006869 BFGS: 415 17:21:20 -1342.423846 0.001369 BFGS: 416 17:21:20 -1342.423847 0.000698 BFGS: 417 17:21:20 -1342.423847 0.000162 BFGS: 418 17:21:20 -1342.423847 0.000018 BFGS: 419 17:21:20 -1342.423847 0.000007 BFGS: 420 17:21:20 -1342.423847 0.000000 BFGS: 421 17:21:20 -1342.423847 0.000000 BFGS: 422 17:21:20 -1342.423847 0.000000 BFGS: 423 17:21:20 -1342.423847 0.000000 Minimization converged after 423 steps. Maximum force component: 7.049771623966031e-09 eV/Angstrom Maximum stress component: 3.3351113150384285e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', '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 = [[2.52486209e-34 2.56790659e-34 2.56790659e-34] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.44841797e-01 2.44841797e-01 2.44841797e-01] [7.55158203e-01 7.55158203e-01 2.44841797e-01] [7.55158203e-01 2.44841797e-01 7.55158203e-01] [2.44841797e-01 7.55158203e-01 7.55158203e-01] [7.44841797e-01 7.44841797e-01 7.44841797e-01] [2.55158203e-01 2.55158203e-01 7.44841797e-01] [2.55158203e-01 7.44841797e-01 2.55158203e-01] [7.44841797e-01 2.55158203e-01 2.55158203e-01] [7.93068163e-02 7.93068163e-02 2.38245849e-01] [9.20693184e-01 9.20693184e-01 2.38245849e-01] [9.20693184e-01 7.93068163e-02 7.61754151e-01] [7.93068163e-02 9.20693184e-01 7.61754151e-01] [2.38245849e-01 7.93068163e-02 7.93068163e-02] [2.38245849e-01 9.20693184e-01 9.20693184e-01] [7.61754151e-01 9.20693184e-01 7.93068163e-02] [7.61754151e-01 7.93068163e-02 9.20693184e-01] [7.93068163e-02 2.38245849e-01 7.93068163e-02] [9.20693184e-01 2.38245849e-01 9.20693184e-01] [7.93068163e-02 7.61754151e-01 9.20693184e-01] [9.20693184e-01 7.61754151e-01 7.93068163e-02] [5.79306816e-01 5.79306816e-01 7.38245849e-01] [4.20693184e-01 4.20693184e-01 7.38245849e-01] [4.20693184e-01 5.79306816e-01 2.61754151e-01] [5.79306816e-01 4.20693184e-01 2.61754151e-01] [7.38245849e-01 5.79306816e-01 5.79306816e-01] [7.38245849e-01 4.20693184e-01 4.20693184e-01] [2.61754151e-01 4.20693184e-01 5.79306816e-01] [2.61754151e-01 5.79306816e-01 4.20693184e-01] [5.79306816e-01 7.38245849e-01 5.79306816e-01] [4.20693184e-01 7.38245849e-01 4.20693184e-01] [5.79306816e-01 2.61754151e-01 4.20693184e-01] [4.20693184e-01 2.61754151e-01 5.79306816e-01] [6.35245988e-01 9.47720085e-01 7.92224541e-01] [3.64754012e-01 5.22799151e-02 7.92224541e-01] [3.64754012e-01 9.47720085e-01 2.07775459e-01] [6.35245988e-01 5.22799151e-02 2.07775459e-01] [7.92224541e-01 6.35245988e-01 9.47720085e-01] [7.92224541e-01 3.64754012e-01 5.22799151e-02] [2.07775459e-01 3.64754012e-01 9.47720085e-01] [2.07775459e-01 6.35245988e-01 5.22799151e-02] [9.47720085e-01 7.92224541e-01 6.35245988e-01] [5.22799151e-02 7.92224541e-01 3.64754012e-01] [9.47720085e-01 2.07775459e-01 3.64754012e-01] [5.22799151e-02 2.07775459e-01 6.35245988e-01] [9.47720085e-01 6.35245988e-01 7.92224541e-01] [5.22799151e-02 3.64754012e-01 7.92224541e-01] [9.47720085e-01 3.64754012e-01 2.07775459e-01] [5.22799151e-02 6.35245988e-01 2.07775459e-01] [6.35245988e-01 7.92224541e-01 9.47720085e-01] [3.64754012e-01 7.92224541e-01 5.22799151e-02] [3.64754012e-01 2.07775459e-01 9.47720085e-01] [6.35245988e-01 2.07775459e-01 5.22799151e-02] [7.92224541e-01 9.47720085e-01 6.35245988e-01] [7.92224541e-01 5.22799151e-02 3.64754012e-01] [2.07775459e-01 9.47720085e-01 3.64754012e-01] [2.07775459e-01 5.22799151e-02 6.35245988e-01] [1.35245988e-01 4.47720085e-01 2.92224541e-01] [8.64754012e-01 5.52279915e-01 2.92224541e-01] [8.64754012e-01 4.47720085e-01 7.07775459e-01] [1.35245988e-01 5.52279915e-01 7.07775459e-01] [2.92224541e-01 1.35245988e-01 4.47720085e-01] [2.92224541e-01 8.64754012e-01 5.52279915e-01] [7.07775459e-01 8.64754012e-01 4.47720085e-01] [7.07775459e-01 1.35245988e-01 5.52279915e-01] [4.47720085e-01 2.92224541e-01 1.35245988e-01] [5.52279915e-01 2.92224541e-01 8.64754012e-01] [4.47720085e-01 7.07775459e-01 8.64754012e-01] [5.52279915e-01 7.07775459e-01 1.35245988e-01] [4.47720085e-01 1.35245988e-01 2.92224541e-01] [5.52279915e-01 8.64754012e-01 2.92224541e-01] [4.47720085e-01 8.64754012e-01 7.07775459e-01] [5.52279915e-01 1.35245988e-01 7.07775459e-01] [1.35245988e-01 2.92224541e-01 4.47720085e-01] [8.64754012e-01 2.92224541e-01 5.52279915e-01] [8.64754012e-01 7.07775459e-01 4.47720085e-01] [1.35245988e-01 7.07775459e-01 5.52279915e-01] [2.92224541e-01 4.47720085e-01 1.35245988e-01] [2.92224541e-01 5.52279915e-01 8.64754012e-01] [7.07775459e-01 4.47720085e-01 8.64754012e-01] [7.07775459e-01 5.52279915e-01 1.35245988e-01]] cellpar = Cell([[9.458382776551767, 6.380959261459749e-32, -8.981246172392209e-34], [4.966249721421918e-32, 9.458382776551767, -2.995774513723145e-18], [3.983042105584447e-34, -2.995774513722991e-18, 9.458382776551767]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-5.22987380e-10 -5.22987380e-10 -5.22987380e-10] [ 5.22987380e-10 5.22987380e-10 -5.22987380e-10] [ 5.22987380e-10 -5.22987380e-10 5.22987380e-10] [-5.22987380e-10 5.22987380e-10 5.22987380e-10] [-5.22987380e-10 -5.22987380e-10 -5.22987380e-10] [ 5.22987380e-10 5.22987380e-10 -5.22987380e-10] [ 5.22987380e-10 -5.22987380e-10 5.22987380e-10] [-5.22987380e-10 5.22987380e-10 5.22987380e-10] [-4.08175506e-09 -4.08175506e-09 7.04977162e-09] [ 4.08175506e-09 4.08175506e-09 7.04977162e-09] [ 4.08175506e-09 -4.08175506e-09 -7.04977162e-09] [-4.08175506e-09 4.08175506e-09 -7.04977162e-09] [ 7.04977162e-09 -4.08175506e-09 -4.08175506e-09] [ 7.04977162e-09 4.08175506e-09 4.08175506e-09] [-7.04977162e-09 4.08175506e-09 -4.08175506e-09] [-7.04977162e-09 -4.08175506e-09 4.08175506e-09] [-4.08175506e-09 7.04977162e-09 -4.08175506e-09] [ 4.08175506e-09 7.04977162e-09 4.08175506e-09] [-4.08175506e-09 -7.04977162e-09 4.08175506e-09] [ 4.08175506e-09 -7.04977162e-09 -4.08175506e-09] [-4.08175506e-09 -4.08175506e-09 7.04977162e-09] [ 4.08175506e-09 4.08175506e-09 7.04977162e-09] [ 4.08175506e-09 -4.08175506e-09 -7.04977162e-09] [-4.08175506e-09 4.08175506e-09 -7.04977162e-09] [ 7.04977162e-09 -4.08175506e-09 -4.08175506e-09] [ 7.04977162e-09 4.08175506e-09 4.08175506e-09] [-7.04977162e-09 4.08175506e-09 -4.08175506e-09] [-7.04977162e-09 -4.08175506e-09 4.08175506e-09] [-4.08175506e-09 7.04977162e-09 -4.08175506e-09] [ 4.08175506e-09 7.04977162e-09 4.08175506e-09] [-4.08175506e-09 -7.04977162e-09 4.08175506e-09] [ 4.08175506e-09 -7.04977162e-09 -4.08175506e-09] [-1.21415160e-09 2.21900857e-09 -2.35652080e-09] [ 1.21415160e-09 -2.21900857e-09 -2.35652080e-09] [ 1.21415160e-09 2.21900857e-09 2.35652080e-09] [-1.21415160e-09 -2.21900857e-09 2.35652080e-09] [-2.35652080e-09 -1.21415160e-09 2.21900857e-09] [-2.35652080e-09 1.21415160e-09 -2.21900857e-09] [ 2.35652080e-09 1.21415160e-09 2.21900857e-09] [ 2.35652080e-09 -1.21415160e-09 -2.21900857e-09] [ 2.21900857e-09 -2.35652080e-09 -1.21415160e-09] [-2.21900857e-09 -2.35652080e-09 1.21415160e-09] [ 2.21900857e-09 2.35652080e-09 1.21415160e-09] [-2.21900857e-09 2.35652080e-09 -1.21415160e-09] [ 2.21900857e-09 -1.21415160e-09 -2.35652080e-09] [-2.21900857e-09 1.21415160e-09 -2.35652080e-09] [ 2.21900857e-09 1.21415160e-09 2.35652080e-09] [-2.21900857e-09 -1.21415160e-09 2.35652080e-09] [-1.21415160e-09 -2.35652080e-09 2.21900857e-09] [ 1.21415160e-09 -2.35652080e-09 -2.21900857e-09] [ 1.21415160e-09 2.35652080e-09 2.21900857e-09] [-1.21415160e-09 2.35652080e-09 -2.21900857e-09] [-2.35652080e-09 2.21900857e-09 -1.21415160e-09] [-2.35652080e-09 -2.21900857e-09 1.21415160e-09] [ 2.35652080e-09 2.21900857e-09 1.21415160e-09] [ 2.35652080e-09 -2.21900857e-09 -1.21415160e-09] [-1.21415160e-09 2.21900857e-09 -2.35652080e-09] [ 1.21415160e-09 -2.21900857e-09 -2.35652080e-09] [ 1.21415160e-09 2.21900857e-09 2.35652080e-09] [-1.21415160e-09 -2.21900857e-09 2.35652080e-09] [-2.35652080e-09 -1.21415160e-09 2.21900857e-09] [-2.35652080e-09 1.21415160e-09 -2.21900857e-09] [ 2.35652080e-09 1.21415160e-09 2.21900857e-09] [ 2.35652080e-09 -1.21415160e-09 -2.21900857e-09] [ 2.21900857e-09 -2.35652080e-09 -1.21415160e-09] [-2.21900857e-09 -2.35652080e-09 1.21415160e-09] [ 2.21900857e-09 2.35652080e-09 1.21415160e-09] [-2.21900857e-09 2.35652080e-09 -1.21415160e-09] [ 2.21900857e-09 -1.21415160e-09 -2.35652080e-09] [-2.21900857e-09 1.21415160e-09 -2.35652080e-09] [ 2.21900857e-09 1.21415160e-09 2.35652080e-09] [-2.21900857e-09 -1.21415160e-09 2.35652080e-09] [-1.21415160e-09 -2.35652080e-09 2.21900857e-09] [ 1.21415160e-09 -2.35652080e-09 -2.21900857e-09] [ 1.21415160e-09 2.35652080e-09 2.21900857e-09] [-1.21415160e-09 2.35652080e-09 -2.21900857e-09] [-2.35652080e-09 2.21900857e-09 -1.21415160e-09] [-2.35652080e-09 -2.21900857e-09 1.21415160e-09] [ 2.35652080e-09 2.21900857e-09 1.21415160e-09] [ 2.35652080e-09 -2.21900857e-09 -1.21415160e-09]] stress = [-3.33511132e-12 -3.33511132e-12 -3.33511132e-12 3.76270878e-30 1.46965505e-33 -3.35388745e-51] energy per atom = -16.371022522401237 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0