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 16:29:54 -601.900592 9.216728 BFGS: 1 16:29:54 -604.081762 9.207583 BFGS: 2 16:29:55 -605.995127 9.187688 BFGS: 3 16:29:55 -607.752809 9.163913 BFGS: 4 16:29:55 -609.409702 9.138959 BFGS: 5 16:29:55 -610.997564 9.113980 BFGS: 6 16:29:55 -612.536153 9.089452 BFGS: 7 16:29:56 -614.038804 9.069194 BFGS: 8 16:29:56 -615.514738 9.045856 BFGS: 9 16:29:56 -616.968731 9.023095 BFGS: 10 16:29:56 -618.404980 9.000851 BFGS: 11 16:29:56 -619.826518 8.979054 BFGS: 12 16:29:56 -621.235733 8.961300 BFGS: 13 16:29:56 -622.633808 8.940280 BFGS: 14 16:29:56 -624.022470 8.919541 BFGS: 15 16:29:56 -625.402668 8.899042 BFGS: 16 16:29:57 -626.775253 8.880587 BFGS: 17 16:29:57 -628.140855 8.860509 BFGS: 18 16:29:57 -629.499795 8.840595 BFGS: 19 16:29:57 -630.852474 8.820841 BFGS: 20 16:29:57 -632.199233 8.801243 BFGS: 21 16:29:57 -633.540478 8.783646 BFGS: 22 16:29:57 -634.876799 8.764332 BFGS: 23 16:29:57 -636.207997 8.745184 BFGS: 24 16:29:57 -637.534325 8.726211 BFGS: 25 16:29:57 -638.856032 8.707422 BFGS: 26 16:29:57 -640.173365 8.688824 BFGS: 27 16:29:57 -641.486577 8.670422 BFGS: 28 16:29:57 -642.795920 8.652218 BFGS: 29 16:29:58 -644.102094 8.637917 BFGS: 30 16:29:58 -645.404735 8.620049 BFGS: 31 16:29:58 -646.704271 8.602377 BFGS: 32 16:29:58 -648.000936 8.584887 BFGS: 33 16:29:58 -649.294954 8.567561 BFGS: 34 16:29:58 -650.586534 8.550381 BFGS: 35 16:29:58 -651.875872 8.533325 BFGS: 36 16:29:58 -653.163142 8.516371 BFGS: 37 16:29:58 -654.448499 8.499493 BFGS: 38 16:29:58 -655.732076 8.482664 BFGS: 39 16:29:58 -657.013981 8.465855 BFGS: 40 16:29:59 -658.294300 8.449035 BFGS: 41 16:29:59 -659.573091 8.432173 BFGS: 42 16:29:59 -660.850830 8.418970 BFGS: 43 16:29:59 -662.127296 8.401938 BFGS: 44 16:29:59 -663.402291 8.384770 BFGS: 45 16:29:59 -664.675764 8.367423 BFGS: 46 16:29:59 -665.947649 8.349858 BFGS: 47 16:29:59 -667.217859 8.332035 BFGS: 48 16:29:59 -668.486290 8.313915 BFGS: 49 16:29:59 -669.752818 8.295458 BFGS: 50 16:29:59 -671.017305 8.276623 BFGS: 51 16:29:59 -672.279595 8.257371 BFGS: 52 16:29:59 -673.539523 8.237660 BFGS: 53 16:30:00 -674.796909 8.217450 BFGS: 54 16:30:00 -676.051567 8.196701 BFGS: 55 16:30:00 -677.303303 8.175375 BFGS: 56 16:30:00 -678.551922 8.153432 BFGS: 57 16:30:00 -679.797223 8.130837 BFGS: 58 16:30:00 -681.039006 8.107554 BFGS: 59 16:30:00 -682.277074 8.083549 BFGS: 60 16:30:00 -683.511231 8.058792 BFGS: 61 16:30:00 -684.741283 8.033253 BFGS: 62 16:30:00 -685.967043 8.006903 BFGS: 63 16:30:00 -687.188327 7.979718 BFGS: 64 16:30:00 -688.404958 7.951674 BFGS: 65 16:30:00 -689.616762 7.922749 BFGS: 66 16:30:00 -690.823572 7.892923 BFGS: 67 16:30:00 -692.025225 7.862179 BFGS: 68 16:30:00 -693.221563 7.830499 BFGS: 69 16:30:00 -694.412434 7.797869 BFGS: 70 16:30:01 -695.597690 7.764275 BFGS: 71 16:30:01 -696.777185 7.729704 BFGS: 72 16:30:01 -697.950779 7.694146 BFGS: 73 16:30:01 -699.118335 7.657590 BFGS: 74 16:30:01 -700.279717 7.620027 BFGS: 75 16:30:01 -701.434793 7.581449 BFGS: 76 16:30:01 -702.583434 7.541847 BFGS: 77 16:30:01 -703.725512 7.501214 BFGS: 78 16:30:01 -704.860901 7.459544 BFGS: 79 16:30:01 -705.989476 7.416830 BFGS: 80 16:30:01 -707.111271 7.376885 BFGS: 81 16:30:01 -708.226202 7.332032 BFGS: 82 16:30:01 -709.333901 7.286110 BFGS: 83 16:30:01 -710.434306 7.239128 BFGS: 84 16:30:01 -711.527305 7.191083 BFGS: 85 16:30:01 -712.613129 7.145804 BFGS: 86 16:30:01 -713.691972 7.095714 BFGS: 87 16:30:01 -714.763059 7.044546 BFGS: 88 16:30:01 -715.826562 6.996140 BFGS: 89 16:30:01 -716.882484 6.942859 BFGS: 90 16:30:01 -717.930379 6.888495 BFGS: 91 16:30:02 -718.970116 6.833048 BFGS: 92 16:30:02 -720.001581 6.776519 BFGS: 93 16:30:02 -721.025066 6.722766 BFGS: 94 16:30:02 -722.039966 6.664057 BFGS: 95 16:30:02 -723.046768 6.608121 BFGS: 96 16:30:02 -724.044925 6.547269 BFGS: 97 16:30:02 -725.034410 6.485342 BFGS: 98 16:30:02 -726.015112 6.422354 BFGS: 99 16:30:02 -726.986945 6.358313 BFGS: 100 16:30:02 -727.949852 6.293228 BFGS: 101 16:30:02 -728.903786 6.227112 BFGS: 102 16:30:02 -729.848785 6.160625 BFGS: 103 16:30:02 -730.784789 6.092503 BFGS: 104 16:30:02 -731.711759 6.023395 BFGS: 105 16:30:02 -732.629721 5.953325 BFGS: 106 16:30:02 -733.538709 5.882323 BFGS: 107 16:30:02 -734.438781 5.810418 BFGS: 108 16:30:02 -735.330025 5.737648 BFGS: 109 16:30:02 -736.212557 5.664053 BFGS: 110 16:30:02 -737.086529 5.589679 BFGS: 111 16:30:02 -737.952130 5.514581 BFGS: 112 16:30:03 -738.809590 5.438819 BFGS: 113 16:30:03 -739.659188 5.362462 BFGS: 114 16:30:03 -740.501253 5.285586 BFGS: 115 16:30:03 -741.336170 5.208278 BFGS: 116 16:30:03 -742.164384 5.130633 BFGS: 117 16:30:03 -742.986551 5.056668 BFGS: 118 16:30:03 -743.804018 4.978727 BFGS: 119 16:30:03 -744.616488 4.900810 BFGS: 120 16:30:03 -745.424660 4.823059 BFGS: 121 16:30:03 -746.229435 4.745597 BFGS: 122 16:30:03 -747.031681 4.672519 BFGS: 123 16:30:03 -747.833365 4.596162 BFGS: 124 16:30:03 -748.634182 4.520591 BFGS: 125 16:30:03 -749.435248 4.445957 BFGS: 126 16:30:03 -750.238033 4.380278 BFGS: 127 16:30:03 -751.043380 4.307993 BFGS: 128 16:30:03 -751.851543 4.236990 BFGS: 129 16:30:03 -752.663197 4.167372 BFGS: 130 16:30:03 -753.478739 4.099182 BFGS: 131 16:30:03 -754.298136 4.032368 BFGS: 132 16:30:03 -755.120083 3.966661 BFGS: 133 16:30:04 -755.947285 3.902428 BFGS: 134 16:30:04 -756.782254 3.840035 BFGS: 135 16:30:04 -757.627739 3.779807 BFGS: 136 16:30:04 -758.486599 3.722219 BFGS: 137 16:30:04 -759.362257 3.667632 BFGS: 138 16:30:04 -760.258145 3.616698 BFGS: 139 16:30:04 -761.179325 3.573751 BFGS: 140 16:30:04 -762.130396 3.531906 BFGS: 141 16:30:04 -763.116148 3.503184 BFGS: 142 16:30:04 -764.140306 3.472734 BFGS: 143 16:30:04 -765.208189 3.448930 BFGS: 144 16:30:04 -766.324827 3.432916 BFGS: 145 16:30:04 -767.496550 3.428772 BFGS: 146 16:30:04 -768.728060 3.430395 BFGS: 147 16:30:04 -770.025606 3.440299 BFGS: 148 16:30:04 -771.391842 3.463103 BFGS: 149 16:30:04 -772.836722 3.491424 BFGS: 150 16:30:04 -774.265869 3.512864 BFGS: 151 16:30:04 -775.810274 3.559195 BFGS: 152 16:30:05 -777.438486 3.617514 BFGS: 153 16:30:05 -779.147335 3.686891 BFGS: 154 16:30:05 -780.936279 3.767131 BFGS: 155 16:30:05 -782.803603 3.857852 BFGS: 156 16:30:05 -784.746507 3.958515 BFGS: 157 16:30:05 -786.762725 4.072479 BFGS: 158 16:30:05 -788.849596 4.195155 BFGS: 159 16:30:05 -791.001078 4.321608 BFGS: 160 16:30:05 -793.208961 4.458582 BFGS: 161 16:30:05 -795.468956 4.597183 BFGS: 162 16:30:05 -797.772687 4.740170 BFGS: 163 16:30:05 -800.114496 4.890646 BFGS: 164 16:30:05 -802.489644 5.043568 BFGS: 165 16:30:05 -804.891131 5.194104 BFGS: 166 16:30:05 -807.313026 5.345125 BFGS: 167 16:30:05 -809.750776 5.495981 BFGS: 168 16:30:05 -812.199579 5.645901 BFGS: 169 16:30:05 -814.655101 5.794208 BFGS: 170 16:30:05 -817.113301 5.940283 BFGS: 171 16:30:06 -819.570456 6.083575 BFGS: 172 16:30:06 -822.023133 6.223589 BFGS: 173 16:30:06 -824.468797 6.365987 BFGS: 174 16:30:06 -826.905602 6.502341 BFGS: 175 16:30:06 -829.329256 6.630172 BFGS: 176 16:30:06 -831.737433 6.757346 BFGS: 177 16:30:06 -834.127579 6.875375 BFGS: 178 16:30:06 -836.498581 6.988286 BFGS: 179 16:30:06 -838.849336 7.100027 BFGS: 180 16:30:06 -841.180295 7.206547 BFGS: 181 16:30:06 -843.488682 7.303477 BFGS: 182 16:30:06 -845.774170 7.395187 BFGS: 183 16:30:06 -848.037331 7.487811 BFGS: 184 16:30:06 -850.280441 7.569665 BFGS: 185 16:30:06 -852.501189 7.646334 BFGS: 186 16:30:06 -854.701308 7.718329 BFGS: 187 16:30:06 -856.882446 7.785967 BFGS: 188 16:30:06 -859.046548 7.851639 BFGS: 189 16:30:06 -861.196178 7.915610 BFGS: 190 16:30:07 -863.338881 7.973211 BFGS: 191 16:30:07 -865.469697 8.023496 BFGS: 192 16:30:07 -867.593623 8.075617 BFGS: 193 16:30:07 -869.710093 8.125400 BFGS: 194 16:30:07 -871.820679 8.173073 BFGS: 195 16:30:07 -873.926989 8.218912 BFGS: 196 16:30:07 -876.030532 8.263167 BFGS: 197 16:30:07 -878.132690 8.306058 BFGS: 198 16:30:07 -880.234726 8.347782 BFGS: 199 16:30:07 -882.337797 8.388516 BFGS: 200 16:30:07 -884.442970 8.428417 BFGS: 201 16:30:07 -886.551238 8.467625 BFGS: 202 16:30:07 -888.664872 8.512512 BFGS: 203 16:30:07 -890.786119 8.551223 BFGS: 204 16:30:07 -892.912582 8.589385 BFGS: 205 16:30:07 -895.045434 8.627286 BFGS: 206 16:30:07 -897.185539 8.665030 BFGS: 207 16:30:07 -899.333667 8.702702 BFGS: 208 16:30:07 -901.490562 8.740382 BFGS: 209 16:30:08 -903.657749 8.782325 BFGS: 210 16:30:08 -905.837044 8.824944 BFGS: 211 16:30:08 -908.026846 8.863228 BFGS: 212 16:30:08 -910.228135 8.901807 BFGS: 213 16:30:08 -912.442188 8.944898 BFGS: 214 16:30:08 -914.671457 8.984585 BFGS: 215 16:30:08 -916.912037 9.024356 BFGS: 216 16:30:08 -919.167294 9.068782 BFGS: 217 16:30:08 -921.439447 9.109835 BFGS: 218 16:30:08 -923.726042 9.151275 BFGS: 219 16:30:08 -926.029509 9.193386 BFGS: 220 16:30:08 -928.350549 9.236242 BFGS: 221 16:30:08 -930.689918 9.279886 BFGS: 222 16:30:08 -933.048349 9.324354 BFGS: 223 16:30:08 -935.427221 9.373898 BFGS: 224 16:30:09 -937.828540 9.420370 BFGS: 225 16:30:09 -940.252410 9.476217 BFGS: 226 16:30:09 -942.701406 9.525422 BFGS: 227 16:30:09 -945.168889 9.574512 BFGS: 228 16:30:09 -947.660524 9.633033 BFGS: 229 16:30:09 -950.175218 9.683706 BFGS: 230 16:30:09 -952.716371 9.739991 BFGS: 231 16:30:09 -955.283496 9.797233 BFGS: 232 16:30:09 -957.880392 9.851635 BFGS: 233 16:30:09 -960.502476 9.906805 BFGS: 234 16:30:09 -963.152479 9.962943 BFGS: 235 16:30:09 -965.830294 10.019959 BFGS: 236 16:30:09 -968.536703 10.077839 BFGS: 237 16:30:09 -971.272053 10.136526 BFGS: 238 16:30:09 -974.036760 10.195960 BFGS: 239 16:30:10 -976.831101 10.256066 BFGS: 240 16:30:10 -979.655286 10.316756 BFGS: 241 16:30:10 -982.509420 10.377927 BFGS: 242 16:30:10 -985.395102 10.443763 BFGS: 243 16:30:10 -988.314622 10.506640 BFGS: 244 16:30:10 -991.260450 10.568602 BFGS: 245 16:30:10 -994.236061 10.630602 BFGS: 246 16:30:10 -997.240126 10.692286 BFGS: 247 16:30:10 -1000.272361 10.753517 BFGS: 248 16:30:10 -1003.331849 10.814060 BFGS: 249 16:30:10 -1006.417781 10.873696 BFGS: 250 16:30:10 -1009.529083 10.932169 BFGS: 251 16:30:10 -1012.664848 10.993504 BFGS: 252 16:30:10 -1015.821387 11.048547 BFGS: 253 16:30:11 -1018.999793 11.101684 BFGS: 254 16:30:11 -1022.199387 11.156846 BFGS: 255 16:30:11 -1025.417885 11.205715 BFGS: 256 16:30:11 -1028.651450 11.250616 BFGS: 257 16:30:11 -1031.904350 11.296804 BFGS: 258 16:30:11 -1035.177649 11.335156 BFGS: 259 16:30:11 -1038.468623 11.369266 BFGS: 260 16:30:11 -1041.778313 11.398847 BFGS: 261 16:30:11 -1045.110730 11.423507 BFGS: 262 16:30:11 -1048.471861 11.446945 BFGS: 263 16:30:11 -1051.877942 11.461803 BFGS: 264 16:30:11 -1055.338219 11.472121 BFGS: 265 16:30:11 -1058.897312 11.477961 BFGS: 266 16:30:11 -1062.567976 11.472970 BFGS: 267 16:30:11 -1066.347868 11.469571 BFGS: 268 16:30:11 -1070.130950 11.467825 BFGS: 269 16:30:12 -1073.910198 11.459809 BFGS: 270 16:30:12 -1077.690305 11.449358 BFGS: 271 16:30:12 -1081.394832 11.444585 BFGS: 272 16:30:12 -1084.892099 11.483028 BFGS: 273 16:30:12 -1088.234630 11.460988 BFGS: 274 16:30:12 -1091.290338 11.440765 BFGS: 275 16:30:12 -1094.096177 11.404908 BFGS: 276 16:30:12 -1096.761437 11.355342 BFGS: 277 16:30:12 -1099.329307 11.300954 BFGS: 278 16:30:12 -1101.815916 11.237922 BFGS: 279 16:30:12 -1104.230241 11.163643 BFGS: 280 16:30:12 -1106.582841 11.086930 BFGS: 281 16:30:12 -1108.873002 10.999663 BFGS: 282 16:30:12 -1111.109871 10.907054 BFGS: 283 16:30:12 -1113.295885 10.809250 BFGS: 284 16:30:12 -1115.434301 10.706578 BFGS: 285 16:30:13 -1117.528739 10.603682 BFGS: 286 16:30:13 -1119.580467 10.491939 BFGS: 287 16:30:13 -1121.594140 10.376275 BFGS: 288 16:30:13 -1123.573271 10.256397 BFGS: 289 16:30:13 -1125.519141 10.137308 BFGS: 290 16:30:13 -1127.430641 10.010159 BFGS: 291 16:30:13 -1129.316005 9.885835 BFGS: 292 16:30:13 -1131.169987 9.752593 BFGS: 293 16:30:13 -1132.999367 9.614829 BFGS: 294 16:30:13 -1134.806028 9.476148 BFGS: 295 16:30:13 -1136.588452 9.336176 BFGS: 296 16:30:13 -1138.347547 9.188811 BFGS: 297 16:30:13 -1140.085772 9.038409 BFGS: 298 16:30:13 -1141.806138 8.884544 BFGS: 299 16:30:13 -1143.506659 8.727931 BFGS: 300 16:30:14 -1145.189904 8.567934 BFGS: 301 16:30:14 -1146.855344 8.405148 BFGS: 302 16:30:14 -1148.505491 8.245750 BFGS: 303 16:30:14 -1150.127741 8.076888 BFGS: 304 16:30:14 -1151.747535 7.904660 BFGS: 305 16:30:14 -1153.355779 7.729841 BFGS: 306 16:30:14 -1154.952029 7.551932 BFGS: 307 16:30:14 -1156.537031 7.371245 BFGS: 308 16:30:14 -1158.112150 7.187546 BFGS: 309 16:30:14 -1159.678856 7.005655 BFGS: 310 16:30:14 -1161.231717 6.816086 BFGS: 311 16:30:14 -1162.784458 6.624279 BFGS: 312 16:30:14 -1164.330052 6.429407 BFGS: 313 16:30:14 -1165.873734 6.326517 BFGS: 314 16:30:15 -1167.412269 6.437220 BFGS: 315 16:30:15 -1168.955428 6.552895 BFGS: 316 16:30:15 -1170.481348 6.672083 BFGS: 317 16:30:15 -1172.037456 6.798405 BFGS: 318 16:30:15 -1173.534457 6.924934 BFGS: 319 16:30:15 -1175.136291 7.064292 BFGS: 320 16:30:15 -1176.613833 7.199716 BFGS: 321 16:30:15 -1178.209991 7.347679 BFGS: 322 16:30:15 -1179.675154 7.493489 BFGS: 323 16:30:15 -1181.217475 7.654313 BFGS: 324 16:30:15 -1182.647198 7.810926 BFGS: 325 16:30:15 -1184.419165 7.986979 BFGS: 326 16:30:15 -1186.240604 8.170577 BFGS: 327 16:30:15 -1188.091407 8.354883 BFGS: 328 16:30:15 -1189.959154 8.536939 BFGS: 329 16:30:15 -1191.836877 8.714313 BFGS: 330 16:30:15 -1193.721597 8.885408 BFGS: 331 16:30:16 -1195.611330 9.048689 BFGS: 332 16:30:16 -1197.504577 9.202865 BFGS: 333 16:30:16 -1199.398217 9.345702 BFGS: 334 16:30:16 -1201.291991 9.486071 BFGS: 335 16:30:16 -1203.183620 9.608267 BFGS: 336 16:30:16 -1205.068444 9.710139 BFGS: 337 16:30:16 -1206.943633 9.794746 BFGS: 338 16:30:16 -1208.805653 9.860487 BFGS: 339 16:30:16 -1210.651247 9.905930 BFGS: 340 16:30:16 -1212.476634 9.929303 BFGS: 341 16:30:16 -1214.278174 9.929196 BFGS: 342 16:30:16 -1216.052272 9.903876 BFGS: 343 16:30:17 -1217.794625 9.852326 BFGS: 344 16:30:18 -1219.500681 9.772172 BFGS: 345 16:30:18 -1221.166639 9.663481 BFGS: 346 16:30:18 -1222.787103 9.523899 BFGS: 347 16:30:18 -1224.358519 9.353065 BFGS: 348 16:30:18 -1225.874846 9.148439 BFGS: 349 16:30:19 -1227.333477 8.911805 BFGS: 350 16:30:19 -1228.727769 8.639339 BFGS: 351 16:30:20 -1230.056906 8.334961 BFGS: 352 16:30:21 -1231.313649 7.992828 BFGS: 353 16:30:21 -1232.500769 7.621448 BFGS: 354 16:30:21 -1233.607469 7.210733 BFGS: 355 16:30:22 -1234.641377 6.780474 BFGS: 356 16:30:22 -1235.591645 6.303803 BFGS: 357 16:30:22 -1236.470668 5.809703 BFGS: 358 16:30:22 -1237.265750 5.280392 BFGS: 359 16:30:22 -1237.996438 5.032146 BFGS: 360 16:30:22 -1238.657365 5.342011 BFGS: 361 16:30:23 -1239.271227 5.641920 BFGS: 362 16:30:23 -1239.847455 5.933164 BFGS: 363 16:30:23 -1240.413067 6.203997 BFGS: 364 16:30:23 -1240.991424 6.456238 BFGS: 365 16:30:24 -1241.617071 6.675005 BFGS: 366 16:30:24 -1242.320642 6.856522 BFGS: 367 16:30:25 -1243.137296 6.985687 BFGS: 368 16:30:25 -1244.092328 7.056475 BFGS: 369 16:30:26 -1245.210017 7.055214 BFGS: 370 16:30:26 -1246.477044 6.977181 BFGS: 371 16:30:26 -1247.872949 6.841270 BFGS: 372 16:30:27 -1249.354397 6.653885 BFGS: 373 16:30:27 -1250.866985 6.457345 BFGS: 374 16:30:27 -1252.642492 6.202501 BFGS: 375 16:30:27 -1254.993397 5.827543 BFGS: 376 16:30:28 -1257.982126 5.340638 BFGS: 377 16:30:28 -1261.578363 4.767984 BFGS: 378 16:30:29 -1265.855486 4.122723 BFGS: 379 16:30:29 -1270.846320 3.865059 BFGS: 380 16:30:29 -1276.560768 4.169568 BFGS: 381 16:30:30 -1282.948500 4.414325 BFGS: 382 16:30:30 -1289.876110 4.496179 BFGS: 383 16:30:30 -1297.060399 4.278628 BFGS: 384 16:30:30 -1303.966430 3.522941 BFGS: 385 16:30:30 -1309.855276 3.615459 BFGS: 386 16:30:30 -1313.842830 3.718686 BFGS: 387 16:30:31 -1316.508733 4.630335 BFGS: 388 16:30:31 -1320.734397 5.415698 BFGS: 389 16:30:31 -1324.346424 5.771500 BFGS: 390 16:30:31 -1325.416562 5.869055 BFGS: 391 16:30:31 -1326.062133 5.932955 BFGS: 392 16:30:31 -1327.487326 6.354286 BFGS: 393 16:30:32 -1328.824395 6.320762 BFGS: 394 16:30:32 -1330.396081 5.939879 BFGS: 395 16:30:32 -1330.947611 5.926041 BFGS: 396 16:30:32 -1332.539907 5.856292 BFGS: 397 16:30:32 -1333.924858 5.728102 BFGS: 398 16:30:32 -1335.024263 5.560176 BFGS: 399 16:30:32 -1335.881478 5.335038 BFGS: 400 16:30:32 -1336.577386 5.052746 BFGS: 401 16:30:32 -1337.244289 4.747896 BFGS: 402 16:30:33 -1337.898798 4.423438 BFGS: 403 16:30:33 -1338.540567 4.090305 BFGS: 404 16:30:33 -1339.158521 3.748400 BFGS: 405 16:30:33 -1339.743354 3.399234 BFGS: 406 16:30:33 -1340.285047 3.044411 BFGS: 407 16:30:33 -1340.776368 2.679934 BFGS: 408 16:30:33 -1341.211366 2.312201 BFGS: 409 16:30:33 -1341.584804 1.932062 BFGS: 410 16:30:33 -1341.893202 1.544070 BFGS: 411 16:30:33 -1342.133480 1.148009 BFGS: 412 16:30:34 -1342.303163 0.743856 BFGS: 413 16:30:34 -1342.400074 0.331407 BFGS: 414 16:30:34 -1342.423838 0.006871 BFGS: 415 16:30:34 -1342.423846 0.001365 BFGS: 416 16:30:34 -1342.423847 0.000696 BFGS: 417 16:30:34 -1342.423847 0.000170 BFGS: 418 16:30:34 -1342.423847 0.000018 BFGS: 419 16:30:34 -1342.423847 0.000007 BFGS: 420 16:30:34 -1342.423847 0.000000 BFGS: 421 16:30:34 -1342.423847 0.000000 BFGS: 422 16:30:34 -1342.423847 0.000000 BFGS: 423 16:30:34 -1342.423847 0.000000 Minimization converged after 423 steps. Maximum force component: 7.228894340508912e-09 eV/Angstrom Maximum stress component: 3.852595131587128e-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 = [[2.56738128e-33 4.62223187e-33 4.36695089e-33] [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([[9.458382776551673, 4.3583997490591236e-32, -9.86658840489662e-34], [-2.012794501415794e-33, 9.458382776551673, 4.351924118170228e-18], [1.020630041753389e-33, 4.351924118170387e-18, 9.458382776551673]]) forces = [[ 3.88611896e-32 3.88611896e-32 1.94305948e-32] [ 3.88611896e-32 3.88611896e-32 2.42882435e-32] [-5.46748132e-10 -5.46748132e-10 -5.46748132e-10] [ 5.46748132e-10 5.46748132e-10 -5.46748132e-10] [ 5.46748132e-10 -5.46748132e-10 5.46748132e-10] [-5.46748132e-10 5.46748132e-10 5.46748132e-10] [-5.46748132e-10 -5.46748132e-10 -5.46748132e-10] [ 5.46748132e-10 5.46748132e-10 -5.46748132e-10] [ 5.46748132e-10 -5.46748132e-10 5.46748132e-10] [-5.46748132e-10 5.46748132e-10 5.46748132e-10] [-4.15273096e-09 -4.15273096e-09 7.22889434e-09] [ 4.15273096e-09 4.15273096e-09 7.22889434e-09] [ 4.15273096e-09 -4.15273096e-09 -7.22889434e-09] [-4.15273096e-09 4.15273096e-09 -7.22889434e-09] [ 7.22889434e-09 -4.15273096e-09 -4.15273096e-09] [ 7.22889434e-09 4.15273096e-09 4.15273096e-09] [-7.22889434e-09 4.15273096e-09 -4.15273096e-09] [-7.22889434e-09 -4.15273096e-09 4.15273096e-09] [-4.15273096e-09 7.22889434e-09 -4.15273096e-09] [ 4.15273096e-09 7.22889434e-09 4.15273096e-09] [-4.15273096e-09 -7.22889434e-09 4.15273096e-09] [ 4.15273096e-09 -7.22889434e-09 -4.15273096e-09] [-4.15273096e-09 -4.15273096e-09 7.22889434e-09] [ 4.15273096e-09 4.15273096e-09 7.22889434e-09] [ 4.15273096e-09 -4.15273096e-09 -7.22889434e-09] [-4.15273096e-09 4.15273096e-09 -7.22889434e-09] [ 7.22889434e-09 -4.15273096e-09 -4.15273096e-09] [ 7.22889434e-09 4.15273096e-09 4.15273096e-09] [-7.22889434e-09 4.15273096e-09 -4.15273096e-09] [-7.22889434e-09 -4.15273096e-09 4.15273096e-09] [-4.15273096e-09 7.22889434e-09 -4.15273096e-09] [ 4.15273096e-09 7.22889434e-09 4.15273096e-09] [-4.15273096e-09 -7.22889434e-09 4.15273096e-09] [ 4.15273096e-09 -7.22889434e-09 -4.15273096e-09] [-1.29476679e-09 2.29825366e-09 -2.41989995e-09] [ 1.29476679e-09 -2.29825366e-09 -2.41989995e-09] [ 1.29476679e-09 2.29825366e-09 2.41989995e-09] [-1.29476679e-09 -2.29825366e-09 2.41989995e-09] [-2.41989995e-09 -1.29476679e-09 2.29825366e-09] [-2.41989995e-09 1.29476679e-09 -2.29825366e-09] [ 2.41989995e-09 1.29476679e-09 2.29825366e-09] [ 2.41989995e-09 -1.29476679e-09 -2.29825366e-09] [ 2.29825366e-09 -2.41989995e-09 -1.29476679e-09] [-2.29825366e-09 -2.41989995e-09 1.29476679e-09] [ 2.29825366e-09 2.41989995e-09 1.29476679e-09] [-2.29825366e-09 2.41989995e-09 -1.29476679e-09] [ 2.29825366e-09 -1.29476679e-09 -2.41989995e-09] [-2.29825366e-09 1.29476679e-09 -2.41989995e-09] [ 2.29825366e-09 1.29476679e-09 2.41989995e-09] [-2.29825366e-09 -1.29476679e-09 2.41989995e-09] [-1.29476679e-09 -2.41989995e-09 2.29825366e-09] [ 1.29476679e-09 -2.41989995e-09 -2.29825366e-09] [ 1.29476679e-09 2.41989995e-09 2.29825366e-09] [-1.29476679e-09 2.41989995e-09 -2.29825366e-09] [-2.41989995e-09 2.29825366e-09 -1.29476679e-09] [-2.41989995e-09 -2.29825366e-09 1.29476679e-09] [ 2.41989995e-09 2.29825366e-09 1.29476679e-09] [ 2.41989995e-09 -2.29825366e-09 -1.29476679e-09] [-1.29476679e-09 2.29825366e-09 -2.41989995e-09] [ 1.29476679e-09 -2.29825366e-09 -2.41989995e-09] [ 1.29476679e-09 2.29825366e-09 2.41989995e-09] [-1.29476679e-09 -2.29825366e-09 2.41989995e-09] [-2.41989995e-09 -1.29476679e-09 2.29825366e-09] [-2.41989995e-09 1.29476679e-09 -2.29825366e-09] [ 2.41989995e-09 1.29476679e-09 2.29825366e-09] [ 2.41989995e-09 -1.29476679e-09 -2.29825366e-09] [ 2.29825366e-09 -2.41989995e-09 -1.29476679e-09] [-2.29825366e-09 -2.41989995e-09 1.29476679e-09] [ 2.29825366e-09 2.41989995e-09 1.29476679e-09] [-2.29825366e-09 2.41989995e-09 -1.29476679e-09] [ 2.29825366e-09 -1.29476679e-09 -2.41989995e-09] [-2.29825366e-09 1.29476679e-09 -2.41989995e-09] [ 2.29825366e-09 1.29476679e-09 2.41989995e-09] [-2.29825366e-09 -1.29476679e-09 2.41989995e-09] [-1.29476679e-09 -2.41989995e-09 2.29825366e-09] [ 1.29476679e-09 -2.41989995e-09 -2.29825366e-09] [ 1.29476679e-09 2.41989995e-09 2.29825366e-09] [-1.29476679e-09 2.41989995e-09 -2.29825366e-09] [-2.41989995e-09 2.29825366e-09 -1.29476679e-09] [-2.41989995e-09 -2.29825366e-09 1.29476679e-09] [ 2.41989995e-09 2.29825366e-09 1.29476679e-09] [ 2.41989995e-09 -2.29825366e-09 -1.29476679e-09]] stress = [-3.85259513e-12 -3.85259513e-12 -3.85259513e-12 -2.16304447e-31 4.44126424e-62 -6.54708408e-62] energy per atom = -16.37102252240115 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0