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 18:16:51 -601.900592 9.2167 BFGS: 1 18:16:51 -604.081762 9.2076 BFGS: 2 18:16:51 -605.995127 9.1877 BFGS: 3 18:16:51 -607.752809 9.1639 BFGS: 4 18:16:51 -609.409702 9.1390 BFGS: 5 18:16:51 -610.997564 9.1140 BFGS: 6 18:16:51 -612.536153 9.0895 BFGS: 7 18:16:51 -614.038804 9.0692 BFGS: 8 18:16:51 -615.514738 9.0459 BFGS: 9 18:16:51 -616.968731 9.0231 BFGS: 10 18:16:51 -618.404980 9.0009 BFGS: 11 18:16:51 -619.826518 8.9791 BFGS: 12 18:16:51 -621.235733 8.9613 BFGS: 13 18:16:51 -622.633808 8.9403 BFGS: 14 18:16:51 -624.022470 8.9195 BFGS: 15 18:16:52 -625.402668 8.8990 BFGS: 16 18:16:52 -626.775253 8.8806 BFGS: 17 18:16:52 -628.140855 8.8605 BFGS: 18 18:16:52 -629.499795 8.8406 BFGS: 19 18:16:52 -630.852474 8.8208 BFGS: 20 18:16:52 -632.199233 8.8012 BFGS: 21 18:16:52 -633.540478 8.7836 BFGS: 22 18:16:52 -634.876799 8.7643 BFGS: 23 18:16:52 -636.207997 8.7452 BFGS: 24 18:16:52 -637.534325 8.7262 BFGS: 25 18:16:52 -638.856032 8.7074 BFGS: 26 18:16:52 -640.173365 8.6888 BFGS: 27 18:16:52 -641.486577 8.6704 BFGS: 28 18:16:52 -642.795920 8.6522 BFGS: 29 18:16:52 -644.102094 8.6379 BFGS: 30 18:16:52 -645.404735 8.6200 BFGS: 31 18:16:52 -646.704271 8.6024 BFGS: 32 18:16:52 -648.000936 8.5849 BFGS: 33 18:16:52 -649.294954 8.5676 BFGS: 34 18:16:52 -650.586534 8.5504 BFGS: 35 18:16:52 -651.875872 8.5333 BFGS: 36 18:16:52 -653.163142 8.5164 BFGS: 37 18:16:53 -654.448499 8.4995 BFGS: 38 18:16:53 -655.732076 8.4827 BFGS: 39 18:16:53 -657.013981 8.4659 BFGS: 40 18:16:53 -658.294300 8.4490 BFGS: 41 18:16:53 -659.573091 8.4322 BFGS: 42 18:16:53 -660.850830 8.4190 BFGS: 43 18:16:53 -662.127296 8.4019 BFGS: 44 18:16:53 -663.402291 8.3848 BFGS: 45 18:16:53 -664.675764 8.3674 BFGS: 46 18:16:53 -665.947649 8.3499 BFGS: 47 18:16:53 -667.217859 8.3320 BFGS: 48 18:16:53 -668.486290 8.3139 BFGS: 49 18:16:53 -669.752818 8.2955 BFGS: 50 18:16:53 -671.017305 8.2766 BFGS: 51 18:16:53 -672.279595 8.2574 BFGS: 52 18:16:53 -673.539523 8.2377 BFGS: 53 18:16:53 -674.796909 8.2175 BFGS: 54 18:16:53 -676.051567 8.1967 BFGS: 55 18:16:53 -677.303303 8.1754 BFGS: 56 18:16:53 -678.551922 8.1534 BFGS: 57 18:16:53 -679.797223 8.1308 BFGS: 58 18:16:53 -681.039006 8.1076 BFGS: 59 18:16:54 -682.277074 8.0835 BFGS: 60 18:16:54 -683.511231 8.0588 BFGS: 61 18:16:54 -684.741283 8.0333 BFGS: 62 18:16:54 -685.967043 8.0069 BFGS: 63 18:16:54 -687.188327 7.9797 BFGS: 64 18:16:54 -688.404958 7.9517 BFGS: 65 18:16:54 -689.616762 7.9227 BFGS: 66 18:16:54 -690.823572 7.8929 BFGS: 67 18:16:54 -692.025225 7.8622 BFGS: 68 18:16:54 -693.221563 7.8305 BFGS: 69 18:16:54 -694.412434 7.7979 BFGS: 70 18:16:54 -695.597690 7.7643 BFGS: 71 18:16:54 -696.777185 7.7297 BFGS: 72 18:16:54 -697.950779 7.6941 BFGS: 73 18:16:54 -699.118335 7.6576 BFGS: 74 18:16:54 -700.279717 7.6200 BFGS: 75 18:16:54 -701.434793 7.5814 BFGS: 76 18:16:54 -702.583434 7.5418 BFGS: 77 18:16:54 -703.725512 7.5012 BFGS: 78 18:16:54 -704.860901 7.4595 BFGS: 79 18:16:54 -705.989476 7.4168 BFGS: 80 18:16:54 -707.111271 7.3769 BFGS: 81 18:16:55 -708.226202 7.3320 BFGS: 82 18:16:55 -709.333901 7.2861 BFGS: 83 18:16:55 -710.434306 7.2391 BFGS: 84 18:16:55 -711.527305 7.1911 BFGS: 85 18:16:55 -712.613129 7.1458 BFGS: 86 18:16:55 -713.691972 7.0957 BFGS: 87 18:16:55 -714.763059 7.0445 BFGS: 88 18:16:55 -715.826562 6.9961 BFGS: 89 18:16:55 -716.882484 6.9429 BFGS: 90 18:16:55 -717.930379 6.8885 BFGS: 91 18:16:55 -718.970116 6.8330 BFGS: 92 18:16:55 -720.001581 6.7765 BFGS: 93 18:16:55 -721.025066 6.7228 BFGS: 94 18:16:55 -722.039966 6.6641 BFGS: 95 18:16:55 -723.046768 6.6081 BFGS: 96 18:16:55 -724.044925 6.5473 BFGS: 97 18:16:55 -725.034410 6.4853 BFGS: 98 18:16:55 -726.015112 6.4224 BFGS: 99 18:16:55 -726.986945 6.3583 BFGS: 100 18:16:56 -727.949852 6.2932 BFGS: 101 18:16:56 -728.903786 6.2271 BFGS: 102 18:16:56 -729.848785 6.1606 BFGS: 103 18:16:56 -730.784789 6.0925 BFGS: 104 18:16:56 -731.711759 6.0234 BFGS: 105 18:16:56 -732.629721 5.9533 BFGS: 106 18:16:56 -733.538709 5.8823 BFGS: 107 18:16:56 -734.438781 5.8104 BFGS: 108 18:16:56 -735.330025 5.7376 BFGS: 109 18:16:56 -736.212557 5.6641 BFGS: 110 18:16:56 -737.086529 5.5897 BFGS: 111 18:16:56 -737.952130 5.5146 BFGS: 112 18:16:56 -738.809590 5.4388 BFGS: 113 18:16:56 -739.659188 5.3625 BFGS: 114 18:16:56 -740.501253 5.2856 BFGS: 115 18:16:57 -741.336170 5.2083 BFGS: 116 18:16:57 -742.164384 5.1306 BFGS: 117 18:16:57 -742.986551 5.0567 BFGS: 118 18:16:57 -743.804018 4.9787 BFGS: 119 18:16:57 -744.616488 4.9008 BFGS: 120 18:16:57 -745.424660 4.8231 BFGS: 121 18:16:57 -746.229435 4.7456 BFGS: 122 18:16:57 -747.031681 4.6725 BFGS: 123 18:16:57 -747.833365 4.5962 BFGS: 124 18:16:57 -748.634182 4.5206 BFGS: 125 18:16:57 -749.435248 4.4460 BFGS: 126 18:16:57 -750.238033 4.3803 BFGS: 127 18:16:57 -751.043380 4.3080 BFGS: 128 18:16:57 -751.851543 4.2370 BFGS: 129 18:16:57 -752.663197 4.1674 BFGS: 130 18:16:57 -753.478739 4.0992 BFGS: 131 18:16:58 -754.298136 4.0324 BFGS: 132 18:16:58 -755.120083 3.9667 BFGS: 133 18:16:58 -755.947285 3.9024 BFGS: 134 18:16:58 -756.782254 3.8400 BFGS: 135 18:16:58 -757.627739 3.7798 BFGS: 136 18:16:58 -758.486599 3.7222 BFGS: 137 18:16:58 -759.362257 3.6676 BFGS: 138 18:16:58 -760.258145 3.6167 BFGS: 139 18:16:58 -761.179325 3.5738 BFGS: 140 18:16:58 -762.130396 3.5319 BFGS: 141 18:16:58 -763.116148 3.5032 BFGS: 142 18:16:58 -764.140306 3.4727 BFGS: 143 18:16:58 -765.208189 3.4489 BFGS: 144 18:16:58 -766.324827 3.4329 BFGS: 145 18:16:58 -767.496550 3.4288 BFGS: 146 18:16:58 -768.728060 3.4304 BFGS: 147 18:16:58 -770.025606 3.4403 BFGS: 148 18:16:59 -771.391842 3.4631 BFGS: 149 18:16:59 -772.836722 3.4914 BFGS: 150 18:16:59 -774.265869 3.5129 BFGS: 151 18:16:59 -775.810274 3.5592 BFGS: 152 18:16:59 -777.438486 3.6175 BFGS: 153 18:16:59 -779.147335 3.6869 BFGS: 154 18:17:00 -780.936279 3.7671 BFGS: 155 18:17:00 -782.803603 3.8579 BFGS: 156 18:17:00 -784.746507 3.9585 BFGS: 157 18:17:00 -786.762725 4.0725 BFGS: 158 18:17:00 -788.849596 4.1952 BFGS: 159 18:17:00 -791.001078 4.3216 BFGS: 160 18:17:00 -793.208961 4.4586 BFGS: 161 18:17:00 -795.468956 4.5972 BFGS: 162 18:17:00 -797.772687 4.7402 BFGS: 163 18:17:01 -800.114496 4.8906 BFGS: 164 18:17:01 -802.489644 5.0436 BFGS: 165 18:17:01 -804.891131 5.1941 BFGS: 166 18:17:01 -807.313026 5.3451 BFGS: 167 18:17:01 -809.750776 5.4960 BFGS: 168 18:17:01 -812.199579 5.6459 BFGS: 169 18:17:01 -814.655101 5.7942 BFGS: 170 18:17:01 -817.113301 5.9403 BFGS: 171 18:17:01 -819.570456 6.0836 BFGS: 172 18:17:01 -822.023133 6.2236 BFGS: 173 18:17:02 -824.468797 6.3660 BFGS: 174 18:17:02 -826.905602 6.5023 BFGS: 175 18:17:02 -829.329256 6.6302 BFGS: 176 18:17:02 -831.737433 6.7573 BFGS: 177 18:17:02 -834.127579 6.8754 BFGS: 178 18:17:02 -836.498581 6.9883 BFGS: 179 18:17:02 -838.849336 7.1000 BFGS: 180 18:17:02 -841.180295 7.2065 BFGS: 181 18:17:02 -843.488682 7.3035 BFGS: 182 18:17:02 -845.774170 7.3952 BFGS: 183 18:17:02 -848.037331 7.4878 BFGS: 184 18:17:02 -850.280441 7.5697 BFGS: 185 18:17:03 -852.501189 7.6463 BFGS: 186 18:17:03 -854.701308 7.7183 BFGS: 187 18:17:03 -856.882446 7.7860 BFGS: 188 18:17:03 -859.046548 7.8516 BFGS: 189 18:17:03 -861.196178 7.9156 BFGS: 190 18:17:03 -863.338881 7.9732 BFGS: 191 18:17:03 -865.469697 8.0235 BFGS: 192 18:17:03 -867.593623 8.0756 BFGS: 193 18:17:03 -869.710093 8.1254 BFGS: 194 18:17:03 -871.820679 8.1731 BFGS: 195 18:17:03 -873.926989 8.2189 BFGS: 196 18:17:03 -876.030532 8.2632 BFGS: 197 18:17:03 -878.132690 8.3061 BFGS: 198 18:17:03 -880.234726 8.3478 BFGS: 199 18:17:03 -882.337797 8.3885 BFGS: 200 18:17:03 -884.442970 8.4284 BFGS: 201 18:17:03 -886.551238 8.4676 BFGS: 202 18:17:04 -888.664872 8.5125 BFGS: 203 18:17:04 -890.786119 8.5512 BFGS: 204 18:17:04 -892.912582 8.5894 BFGS: 205 18:17:04 -895.045434 8.6273 BFGS: 206 18:17:04 -897.185539 8.6650 BFGS: 207 18:17:04 -899.333667 8.7027 BFGS: 208 18:17:04 -901.490562 8.7404 BFGS: 209 18:17:04 -903.657749 8.7823 BFGS: 210 18:17:04 -905.837044 8.8249 BFGS: 211 18:17:04 -908.026846 8.8632 BFGS: 212 18:17:04 -910.228135 8.9018 BFGS: 213 18:17:04 -912.442188 8.9449 BFGS: 214 18:17:04 -914.671457 8.9846 BFGS: 215 18:17:04 -916.912037 9.0244 BFGS: 216 18:17:04 -919.167294 9.0688 BFGS: 217 18:17:04 -921.439447 9.1098 BFGS: 218 18:17:04 -923.726042 9.1513 BFGS: 219 18:17:04 -926.029509 9.1934 BFGS: 220 18:17:04 -928.350549 9.2362 BFGS: 221 18:17:04 -930.689918 9.2799 BFGS: 222 18:17:04 -933.048349 9.3244 BFGS: 223 18:17:05 -935.427221 9.3739 BFGS: 224 18:17:05 -937.828540 9.4204 BFGS: 225 18:17:05 -940.252410 9.4762 BFGS: 226 18:17:05 -942.701406 9.5254 BFGS: 227 18:17:05 -945.168889 9.5745 BFGS: 228 18:17:05 -947.660524 9.6330 BFGS: 229 18:17:05 -950.175218 9.6837 BFGS: 230 18:17:05 -952.716371 9.7400 BFGS: 231 18:17:05 -955.283496 9.7972 BFGS: 232 18:17:05 -957.880392 9.8516 BFGS: 233 18:17:05 -960.502476 9.9068 BFGS: 234 18:17:05 -963.152479 9.9629 BFGS: 235 18:17:05 -965.830294 10.0200 BFGS: 236 18:17:05 -968.536703 10.0778 BFGS: 237 18:17:05 -971.272053 10.1365 BFGS: 238 18:17:05 -974.036760 10.1960 BFGS: 239 18:17:05 -976.831101 10.2561 BFGS: 240 18:17:05 -979.655286 10.3168 BFGS: 241 18:17:05 -982.509420 10.3779 BFGS: 242 18:17:05 -985.395102 10.4438 BFGS: 243 18:17:05 -988.314622 10.5066 BFGS: 244 18:17:06 -991.260450 10.5686 BFGS: 245 18:17:06 -994.236061 10.6306 BFGS: 246 18:17:06 -997.240126 10.6923 BFGS: 247 18:17:06 -1000.272361 10.7535 BFGS: 248 18:17:06 -1003.331849 10.8141 BFGS: 249 18:17:06 -1006.417781 10.8737 BFGS: 250 18:17:06 -1009.529083 10.9322 BFGS: 251 18:17:06 -1012.664848 10.9935 BFGS: 252 18:17:06 -1015.821387 11.0485 BFGS: 253 18:17:06 -1018.999793 11.1017 BFGS: 254 18:17:06 -1022.199387 11.1568 BFGS: 255 18:17:06 -1025.417885 11.2057 BFGS: 256 18:17:06 -1028.651450 11.2506 BFGS: 257 18:17:06 -1031.904350 11.2968 BFGS: 258 18:17:06 -1035.177649 11.3352 BFGS: 259 18:17:06 -1038.468623 11.3693 BFGS: 260 18:17:06 -1041.778313 11.3988 BFGS: 261 18:17:06 -1045.110730 11.4235 BFGS: 262 18:17:06 -1048.471861 11.4469 BFGS: 263 18:17:06 -1051.877942 11.4618 BFGS: 264 18:17:06 -1055.338219 11.4721 BFGS: 265 18:17:07 -1058.897312 11.4780 BFGS: 266 18:17:07 -1062.567976 11.4730 BFGS: 267 18:17:07 -1066.347868 11.4696 BFGS: 268 18:17:07 -1070.130950 11.4678 BFGS: 269 18:17:07 -1073.910198 11.4598 BFGS: 270 18:17:07 -1077.690305 11.4494 BFGS: 271 18:17:07 -1081.394832 11.4446 BFGS: 272 18:17:07 -1084.892099 11.4830 BFGS: 273 18:17:07 -1088.234630 11.4610 BFGS: 274 18:17:07 -1091.290338 11.4408 BFGS: 275 18:17:07 -1094.096177 11.4049 BFGS: 276 18:17:07 -1096.761437 11.3553 BFGS: 277 18:17:07 -1099.329307 11.3010 BFGS: 278 18:17:07 -1101.815916 11.2379 BFGS: 279 18:17:07 -1104.230241 11.1636 BFGS: 280 18:17:07 -1106.582841 11.0869 BFGS: 281 18:17:07 -1108.873002 10.9997 BFGS: 282 18:17:07 -1111.109871 10.9071 BFGS: 283 18:17:07 -1113.295885 10.8093 BFGS: 284 18:17:07 -1115.434301 10.7066 BFGS: 285 18:17:08 -1117.528739 10.6037 BFGS: 286 18:17:08 -1119.580467 10.4919 BFGS: 287 18:17:08 -1121.594140 10.3763 BFGS: 288 18:17:08 -1123.573271 10.2564 BFGS: 289 18:17:08 -1125.519141 10.1373 BFGS: 290 18:17:08 -1127.430641 10.0102 BFGS: 291 18:17:08 -1129.316005 9.8858 BFGS: 292 18:17:08 -1131.169987 9.7526 BFGS: 293 18:17:08 -1132.999367 9.6148 BFGS: 294 18:17:08 -1134.806028 9.4761 BFGS: 295 18:17:08 -1136.588452 9.3362 BFGS: 296 18:17:08 -1138.347547 9.1888 BFGS: 297 18:17:08 -1140.085772 9.0384 BFGS: 298 18:17:08 -1141.806138 8.8845 BFGS: 299 18:17:08 -1143.506659 8.7279 BFGS: 300 18:17:08 -1145.189904 8.5679 BFGS: 301 18:17:08 -1146.855344 8.4051 BFGS: 302 18:17:08 -1148.505491 8.2458 BFGS: 303 18:17:08 -1150.127741 8.0769 BFGS: 304 18:17:08 -1151.747535 7.9047 BFGS: 305 18:17:09 -1153.355779 7.7298 BFGS: 306 18:17:09 -1154.952029 7.5519 BFGS: 307 18:17:09 -1156.537031 7.3712 BFGS: 308 18:17:09 -1158.112150 7.1875 BFGS: 309 18:17:09 -1159.678856 7.0057 BFGS: 310 18:17:09 -1161.231717 6.8161 BFGS: 311 18:17:09 -1162.784458 6.6243 BFGS: 312 18:17:09 -1164.330052 6.4294 BFGS: 313 18:17:09 -1165.873734 6.3265 BFGS: 314 18:17:09 -1167.412269 6.4372 BFGS: 315 18:17:09 -1168.955428 6.5529 BFGS: 316 18:17:09 -1170.481348 6.6721 BFGS: 317 18:17:09 -1172.037456 6.7984 BFGS: 318 18:17:09 -1173.534457 6.9249 BFGS: 319 18:17:09 -1175.136291 7.0643 BFGS: 320 18:17:09 -1176.613833 7.1997 BFGS: 321 18:17:09 -1178.209991 7.3477 BFGS: 322 18:17:09 -1179.675154 7.4935 BFGS: 323 18:17:09 -1181.217475 7.6543 BFGS: 324 18:17:09 -1182.647198 7.8109 BFGS: 325 18:17:10 -1184.419165 7.9870 BFGS: 326 18:17:10 -1186.240604 8.1706 BFGS: 327 18:17:10 -1188.091407 8.3549 BFGS: 328 18:17:10 -1189.959154 8.5369 BFGS: 329 18:17:10 -1191.836877 8.7143 BFGS: 330 18:17:10 -1193.721597 8.8854 BFGS: 331 18:17:10 -1195.611330 9.0487 BFGS: 332 18:17:10 -1197.504577 9.2029 BFGS: 333 18:17:10 -1199.398217 9.3457 BFGS: 334 18:17:10 -1201.291991 9.4861 BFGS: 335 18:17:10 -1203.183620 9.6083 BFGS: 336 18:17:10 -1205.068444 9.7101 BFGS: 337 18:17:10 -1206.943633 9.7947 BFGS: 338 18:17:10 -1208.805653 9.8605 BFGS: 339 18:17:10 -1210.651247 9.9059 BFGS: 340 18:17:10 -1212.476634 9.9293 BFGS: 341 18:17:10 -1214.278174 9.9292 BFGS: 342 18:17:10 -1216.052272 9.9039 BFGS: 343 18:17:11 -1217.794625 9.8523 BFGS: 344 18:17:11 -1219.500681 9.7722 BFGS: 345 18:17:11 -1221.166639 9.6635 BFGS: 346 18:17:11 -1222.787103 9.5239 BFGS: 347 18:17:11 -1224.358519 9.3531 BFGS: 348 18:17:11 -1225.874846 9.1484 BFGS: 349 18:17:12 -1227.333477 8.9118 BFGS: 350 18:17:12 -1228.727769 8.6393 BFGS: 351 18:17:12 -1230.056906 8.3350 BFGS: 352 18:17:12 -1231.313649 7.9928 BFGS: 353 18:17:12 -1232.500769 7.6214 BFGS: 354 18:17:13 -1233.607469 7.2107 BFGS: 355 18:17:14 -1234.641377 6.7805 BFGS: 356 18:17:14 -1235.591645 6.3038 BFGS: 357 18:17:15 -1236.470668 5.8097 BFGS: 358 18:17:15 -1237.265750 5.2804 BFGS: 359 18:17:16 -1237.996438 5.0321 BFGS: 360 18:17:16 -1238.657365 5.3420 BFGS: 361 18:17:17 -1239.271227 5.6419 BFGS: 362 18:17:17 -1239.847455 5.9332 BFGS: 363 18:17:18 -1240.413067 6.2040 BFGS: 364 18:17:18 -1240.991424 6.4562 BFGS: 365 18:17:18 -1241.617071 6.6750 BFGS: 366 18:17:19 -1242.320642 6.8565 BFGS: 367 18:17:19 -1243.137296 6.9857 BFGS: 368 18:17:19 -1244.092328 7.0565 BFGS: 369 18:17:19 -1245.210017 7.0552 BFGS: 370 18:17:19 -1246.477044 6.9772 BFGS: 371 18:17:19 -1247.872949 6.8413 BFGS: 372 18:17:19 -1249.354397 6.6539 BFGS: 373 18:17:19 -1250.866985 6.4573 BFGS: 374 18:17:19 -1252.642492 6.2025 BFGS: 375 18:17:19 -1254.993397 5.8275 BFGS: 376 18:17:19 -1257.982126 5.3406 BFGS: 377 18:17:20 -1261.578363 4.7680 BFGS: 378 18:17:20 -1265.855486 4.1227 BFGS: 379 18:17:20 -1270.846320 3.8651 BFGS: 380 18:17:20 -1276.560768 4.1696 BFGS: 381 18:17:20 -1282.948500 4.4143 BFGS: 382 18:17:20 -1289.876110 4.4962 BFGS: 383 18:17:20 -1297.060399 4.2786 BFGS: 384 18:17:20 -1303.966430 3.5229 BFGS: 385 18:17:20 -1309.855276 3.6155 BFGS: 386 18:17:20 -1313.842830 3.7187 BFGS: 387 18:17:20 -1316.508733 4.6303 BFGS: 388 18:17:20 -1320.734397 5.4157 BFGS: 389 18:17:20 -1324.346424 5.7715 BFGS: 390 18:17:20 -1325.416562 5.8691 BFGS: 391 18:17:20 -1326.062133 5.9330 BFGS: 392 18:17:20 -1327.487326 6.3543 BFGS: 393 18:17:20 -1328.824395 6.3208 BFGS: 394 18:17:20 -1330.396081 5.9399 BFGS: 395 18:17:21 -1330.947611 5.9260 BFGS: 396 18:17:21 -1332.539907 5.8563 BFGS: 397 18:17:21 -1333.924858 5.7281 BFGS: 398 18:17:21 -1335.024263 5.5602 BFGS: 399 18:17:21 -1335.881478 5.3350 BFGS: 400 18:17:21 -1336.577386 5.0527 BFGS: 401 18:17:21 -1337.244289 4.7479 BFGS: 402 18:17:21 -1337.898798 4.4234 BFGS: 403 18:17:21 -1338.540567 4.0903 BFGS: 404 18:17:21 -1339.158521 3.7484 BFGS: 405 18:17:21 -1339.743354 3.3992 BFGS: 406 18:17:21 -1340.285047 3.0444 BFGS: 407 18:17:21 -1340.776368 2.6799 BFGS: 408 18:17:21 -1341.211366 2.3122 BFGS: 409 18:17:21 -1341.584804 1.9321 BFGS: 410 18:17:21 -1341.893202 1.5441 BFGS: 411 18:17:21 -1342.133480 1.1480 BFGS: 412 18:17:22 -1342.303163 0.7439 BFGS: 413 18:17:22 -1342.400074 0.3314 BFGS: 414 18:17:22 -1342.423838 0.0069 BFGS: 415 18:17:22 -1342.423846 0.0014 BFGS: 416 18:17:22 -1342.423847 0.0007 BFGS: 417 18:17:22 -1342.423847 0.0002 BFGS: 418 18:17:22 -1342.423847 0.0000 BFGS: 419 18:17:22 -1342.423847 0.0000 BFGS: 420 18:17:22 -1342.423847 0.0000 BFGS: 421 18:17:22 -1342.423847 0.0000 BFGS: 422 18:17:22 -1342.423847 0.0000 BFGS: 423 18:17:22 -1342.423847 0.0000 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