element(s): ['O', 'Si'] AFLOW prototype label: A2B_cI72_199_2bc_c Parameter names: ['a', 'x1', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.1728', '0.58143307', '0.82403591', '0.00554944', '0.90046439', '0.11216416', '0.86610193', '0.98215625', '0.096318836'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.58143307 0. 0.25 ] [0.82403591 0. 0.25 ] [0.50554944 0.40046439 0.61216416] [0.86610193 0.98215625 0.09631884]] spacegroup = 199 cell = [[10.1728, 0, 0], [0, 10.1728, 0], [0, 0, 10.1728]] ========================================= Step Time Energy fmax BFGS: 0 16:19:38 -406.338383 21.641072 BFGS: 1 16:19:38 -445.976765 17.204209 BFGS: 2 16:19:38 -472.122881 13.304041 BFGS: 3 16:19:38 -489.634617 14.729265 BFGS: 4 16:19:38 -508.276680 7.916965 BFGS: 5 16:19:38 -519.940922 5.602544 BFGS: 6 16:19:38 -525.490997 3.326515 BFGS: 7 16:19:39 -528.449515 4.040138 BFGS: 8 16:19:39 -530.609046 4.507838 BFGS: 9 16:19:39 -532.462683 4.855465 BFGS: 10 16:19:39 -534.175608 5.136265 BFGS: 11 16:19:39 -535.820064 5.377006 BFGS: 12 16:19:39 -537.435295 5.593730 BFGS: 13 16:19:39 -539.045893 5.795204 BFGS: 14 16:19:39 -540.646563 6.000200 BFGS: 15 16:19:39 -542.172438 6.197283 BFGS: 16 16:19:39 -543.603310 6.367352 BFGS: 17 16:19:39 -544.974832 6.507419 BFGS: 18 16:19:40 -546.303151 6.611784 BFGS: 19 16:19:40 -547.601760 6.689127 BFGS: 20 16:19:40 -548.873542 6.743556 BFGS: 21 16:19:40 -550.119934 6.779059 BFGS: 22 16:19:40 -551.341425 6.804692 BFGS: 23 16:19:40 -552.536032 6.815454 BFGS: 24 16:19:40 -553.715022 6.816557 BFGS: 25 16:19:41 -554.884068 6.812855 BFGS: 26 16:19:41 -556.048332 6.804638 BFGS: 27 16:19:41 -557.212877 6.798072 BFGS: 28 16:19:41 -558.379574 6.791904 BFGS: 29 16:19:41 -559.550185 6.786959 BFGS: 30 16:19:41 -560.725770 6.783712 BFGS: 31 16:19:41 -561.906991 6.782411 BFGS: 32 16:19:41 -563.094267 6.783160 BFGS: 33 16:19:41 -564.287799 6.785951 BFGS: 34 16:19:42 -565.487471 6.790688 BFGS: 35 16:19:42 -566.692412 6.797153 BFGS: 36 16:19:42 -567.895942 6.804515 BFGS: 37 16:19:42 -569.100718 6.815369 BFGS: 38 16:19:42 -570.312300 6.825044 BFGS: 39 16:19:43 -571.525548 6.834666 BFGS: 40 16:19:43 -572.741713 6.844458 BFGS: 41 16:19:43 -573.962021 6.854515 BFGS: 42 16:19:43 -575.187502 6.864855 BFGS: 43 16:19:44 -576.418980 6.875459 BFGS: 44 16:19:44 -577.657947 6.889017 BFGS: 45 16:19:44 -578.907194 6.902860 BFGS: 46 16:19:44 -580.165000 6.914774 BFGS: 47 16:19:45 -581.429657 6.926322 BFGS: 48 16:19:45 -582.702583 6.941183 BFGS: 49 16:19:45 -583.990482 6.952013 BFGS: 50 16:19:46 -585.283862 6.962769 BFGS: 51 16:19:46 -586.583260 6.973487 BFGS: 52 16:19:46 -587.888767 6.984128 BFGS: 53 16:19:47 -589.199645 6.994582 BFGS: 54 16:19:47 -590.514323 7.008159 BFGS: 55 16:19:47 -591.837432 7.017855 BFGS: 56 16:19:48 -593.164680 7.029590 BFGS: 57 16:19:48 -594.494532 7.038259 BFGS: 58 16:19:48 -595.825427 7.044840 BFGS: 59 16:19:48 -597.152302 7.048823 BFGS: 60 16:19:49 -598.469904 7.047001 BFGS: 61 16:19:49 -599.771737 7.044699 BFGS: 62 16:19:49 -601.053723 7.038614 BFGS: 63 16:19:49 -602.311048 7.028697 BFGS: 64 16:19:50 -603.540038 7.015138 BFGS: 65 16:19:50 -604.738539 6.998351 BFGS: 66 16:19:50 -605.905924 6.978911 BFGS: 67 16:19:51 -607.042844 6.957474 BFGS: 68 16:19:51 -608.151616 6.953601 BFGS: 69 16:19:51 -609.232198 7.104467 BFGS: 70 16:19:52 -610.290655 7.254518 BFGS: 71 16:19:52 -611.328187 7.403507 BFGS: 72 16:19:52 -612.347039 7.549354 BFGS: 73 16:19:52 -613.346985 7.696081 BFGS: 74 16:19:53 -614.332349 7.840971 BFGS: 75 16:19:53 -615.303831 7.980665 BFGS: 76 16:19:53 -616.260753 8.122913 BFGS: 77 16:19:53 -617.206206 8.263000 BFGS: 78 16:19:53 -618.141220 8.398636 BFGS: 79 16:19:54 -619.063841 8.534242 BFGS: 80 16:19:54 -619.977902 8.668499 BFGS: 81 16:19:54 -620.883130 8.801139 BFGS: 82 16:19:54 -621.784093 8.931725 BFGS: 83 16:19:54 -622.680710 9.060349 BFGS: 84 16:19:55 -623.572824 9.187108 BFGS: 85 16:19:55 -624.460791 9.313626 BFGS: 86 16:19:55 -625.343690 9.436916 BFGS: 87 16:19:55 -626.223054 9.558849 BFGS: 88 16:19:55 -627.109652 9.679242 BFGS: 89 16:19:56 -627.996362 9.799741 BFGS: 90 16:19:56 -628.883515 9.920230 BFGS: 91 16:19:56 -629.771597 10.040570 BFGS: 92 16:19:56 -630.661098 10.160625 BFGS: 93 16:19:56 -631.552485 10.280263 BFGS: 94 16:19:57 -632.446602 10.404513 BFGS: 95 16:19:57 -633.353259 10.523723 BFGS: 96 16:19:57 -634.263959 10.642113 BFGS: 97 16:19:58 -635.177073 10.759532 BFGS: 98 16:19:58 -636.092460 10.875647 BFGS: 99 16:19:58 -637.010769 10.990161 BFGS: 100 16:19:59 -637.933102 11.102844 BFGS: 101 16:19:59 -638.860833 11.213512 BFGS: 102 16:19:59 -639.795511 11.322005 BFGS: 103 16:20:00 -640.738825 11.428169 BFGS: 104 16:20:00 -641.692605 11.531846 BFGS: 105 16:20:00 -642.658839 11.632868 BFGS: 106 16:20:01 -643.639852 11.728068 BFGS: 107 16:20:01 -644.637272 11.824163 BFGS: 108 16:20:01 -645.654411 11.916593 BFGS: 109 16:20:01 -646.694310 12.005511 BFGS: 110 16:20:01 -647.760969 12.091032 BFGS: 111 16:20:01 -648.864133 12.172413 BFGS: 112 16:20:01 -650.032619 12.254005 BFGS: 113 16:20:01 -651.260351 12.335461 BFGS: 114 16:20:01 -652.544941 12.415223 BFGS: 115 16:20:01 -653.895307 12.495945 BFGS: 116 16:20:02 -655.312430 12.575226 BFGS: 117 16:20:02 -656.801912 12.654068 BFGS: 118 16:20:02 -658.371382 12.732307 BFGS: 119 16:20:02 -660.032361 12.806745 BFGS: 120 16:20:02 -661.796711 12.887673 BFGS: 121 16:20:02 -663.685938 12.974912 BFGS: 122 16:20:02 -665.750808 13.076589 BFGS: 123 16:20:02 -668.019811 13.197636 BFGS: 124 16:20:02 -670.523445 13.347561 BFGS: 125 16:20:02 -673.310238 13.537880 BFGS: 126 16:20:03 -676.435495 13.783262 BFGS: 127 16:20:03 -679.957088 14.099845 BFGS: 128 16:20:03 -683.898417 14.500048 BFGS: 129 16:20:03 -688.264214 14.977761 BFGS: 130 16:20:03 -692.766006 15.467244 BFGS: 131 16:20:04 -696.984078 15.873827 BFGS: 132 16:20:04 -700.653901 16.160733 BFGS: 133 16:20:04 -703.858052 16.370503 BFGS: 134 16:20:04 -706.432979 16.513038 BFGS: 135 16:20:05 -708.817682 16.654273 BFGS: 136 16:20:05 -711.131574 16.810425 BFGS: 137 16:20:05 -713.452978 16.988107 BFGS: 138 16:20:06 -715.796105 17.190573 BFGS: 139 16:20:06 -718.157022 17.416717 BFGS: 140 16:20:06 -720.522485 17.663483 BFGS: 141 16:20:07 -722.876927 17.926799 BFGS: 142 16:20:07 -725.208303 18.200846 BFGS: 143 16:20:07 -727.500757 18.485202 BFGS: 144 16:20:08 -729.743715 18.775636 BFGS: 145 16:20:08 -731.930738 19.069779 BFGS: 146 16:20:08 -734.059610 19.370552 BFGS: 147 16:20:09 -736.113013 19.661999 BFGS: 148 16:20:09 -738.117038 19.957204 BFGS: 149 16:20:09 -740.071443 20.254241 BFGS: 150 16:20:10 -741.975441 20.552267 BFGS: 151 16:20:10 -743.780404 20.838055 BFGS: 152 16:20:10 -745.552651 21.126945 BFGS: 153 16:20:11 -747.294537 21.419174 BFGS: 154 16:20:11 -748.971359 21.705012 BFGS: 155 16:20:11 -750.619823 21.992293 BFGS: 156 16:20:12 -752.234514 22.278198 BFGS: 157 16:20:12 -753.809299 22.561045 BFGS: 158 16:20:12 -755.341233 22.839059 BFGS: 159 16:20:13 -756.830275 23.111260 BFGS: 160 16:20:13 -758.278767 23.377271 BFGS: 161 16:20:14 -759.690441 23.637215 BFGS: 162 16:20:14 -761.069986 23.891536 BFGS: 163 16:20:14 -762.384784 24.133665 BFGS: 164 16:20:15 -763.696498 24.375664 BFGS: 165 16:20:15 -765.011861 24.618887 BFGS: 166 16:20:15 -766.330242 24.868334 BFGS: 167 16:20:15 -767.909743 25.209116 BFGS: 168 16:20:16 -770.722308 25.914288 BFGS: 169 16:20:16 -772.534352 26.329726 BFGS: 170 16:20:17 -777.425505 27.823477 BFGS: 171 16:20:17 -780.774355 28.815551 BFGS: 172 16:20:17 -784.676721 30.073534 BFGS: 173 16:20:18 -787.994520 31.156679 BFGS: 174 16:20:18 -791.371676 32.313616 BFGS: 175 16:20:19 -794.190045 33.282353 BFGS: 176 16:20:19 -796.948765 34.260129 BFGS: 177 16:20:19 -799.191702 35.051311 BFGS: 178 16:20:20 -801.466373 35.864230 BFGS: 179 16:20:20 -803.241713 36.461991 BFGS: 180 16:20:21 -805.447254 37.201880 BFGS: 181 16:20:21 -806.807984 37.600183 BFGS: 182 16:20:22 -810.341193 38.618129 BFGS: 183 16:20:22 -811.241323 38.832137 BFGS: 184 16:20:22 -815.059756 39.255974 BFGS: 185 16:20:23 -816.410652 39.454429 BFGS: 186 16:20:23 -820.002797 38.669242 BFGS: 187 16:20:23 -822.765186 38.238508 BFGS: 188 16:20:24 -834.120178 37.177688 BFGS: 189 16:20:24 -847.116622 36.853553 BFGS: 190 16:20:25 -862.495621 32.281597 BFGS: 191 16:20:25 -873.981222 29.489797 BFGS: 192 16:20:25 -886.963638 24.469050 BFGS: 193 16:20:26 -898.028423 19.674738 BFGS: 194 16:20:26 -907.424886 16.399742 BFGS: 195 16:20:26 -915.604639 17.489022 BFGS: 196 16:20:27 -923.084362 18.206886 BFGS: 197 16:20:27 -930.080726 18.092423 BFGS: 198 16:20:28 -937.175270 16.870584 BFGS: 199 16:20:28 -944.603480 14.838396 BFGS: 200 16:20:29 -951.541976 12.682909 BFGS: 201 16:20:29 -957.048876 10.439469 BFGS: 202 16:20:30 -961.000051 10.132398 BFGS: 203 16:20:30 -963.163486 12.113549 BFGS: 204 16:20:31 -968.676460 7.565657 BFGS: 205 16:20:31 -972.139749 7.308970 BFGS: 206 16:20:32 -975.122993 7.634592 BFGS: 207 16:20:32 -977.668832 7.799559 BFGS: 208 16:20:33 -979.804287 7.895399 BFGS: 209 16:20:34 -981.537608 7.882008 BFGS: 210 16:20:34 -982.906985 8.939583 BFGS: 211 16:20:35 -984.005199 10.466104 BFGS: 212 16:20:36 -985.081795 10.984106 BFGS: 213 16:20:36 -986.521310 9.514851 BFGS: 214 16:20:37 -988.440986 4.509452 BFGS: 215 16:20:38 -989.233423 4.217182 BFGS: 216 16:20:38 -989.530272 4.337227 BFGS: 217 16:20:39 -989.631284 3.656068 BFGS: 218 16:20:39 -989.695273 3.913886 BFGS: 219 16:20:40 -989.726058 4.090052 BFGS: 220 16:20:40 -989.740065 4.302227 BFGS: 221 16:20:41 -989.740740 4.294830 BFGS: 222 16:20:41 -989.750009 4.208390 BFGS: 223 16:20:42 -989.771179 4.087718 BFGS: 224 16:20:42 -989.815635 3.929348 BFGS: 225 16:20:43 -989.868556 3.847865 BFGS: 226 16:20:44 -989.923310 3.839303 BFGS: 227 16:20:44 -989.972889 3.893988 BFGS: 228 16:20:44 -990.007986 4.009266 BFGS: 229 16:20:45 -990.015697 4.106244 BFGS: 230 16:20:46 -990.017239 4.136247 BFGS: 231 16:20:46 -990.018461 4.189262 BFGS: 232 16:20:46 -990.018512 4.189577 BFGS: 233 16:20:47 -990.018678 4.189322 BFGS: 234 16:20:47 -990.018972 4.188768 BFGS: 235 16:20:47 -990.019883 4.187715 BFGS: 236 16:20:47 -990.022130 4.186371 BFGS: 237 16:20:47 -990.028166 4.184547 BFGS: 238 16:20:48 -990.043869 4.182913 BFGS: 239 16:20:48 -990.083212 4.183453 BFGS: 240 16:20:49 -990.151294 4.189032 BFGS: 241 16:20:49 -990.260599 4.200959 BFGS: 242 16:20:49 -990.416088 4.216555 BFGS: 243 16:20:50 -990.623846 4.240847 BFGS: 244 16:20:50 -990.884504 4.272224 BFGS: 245 16:20:50 -991.196666 4.309894 BFGS: 246 16:20:50 -991.557182 4.353265 BFGS: 247 16:20:50 -991.961636 4.401577 BFGS: 248 16:20:51 -992.404728 4.453980 BFGS: 249 16:20:51 -992.880573 4.509573 BFGS: 250 16:20:51 -993.382977 4.566570 BFGS: 251 16:20:51 -993.900402 4.626230 BFGS: 252 16:20:51 -994.429646 4.684633 BFGS: 253 16:20:52 -994.956473 4.739102 BFGS: 254 16:20:52 -995.479385 4.791776 BFGS: 255 16:20:52 -995.998302 4.861840 BFGS: 256 16:20:52 -996.513426 4.973028 BFGS: 257 16:20:52 -997.025059 5.083572 BFGS: 258 16:20:53 -997.533531 5.193369 BFGS: 259 16:20:53 -998.039179 5.302339 BFGS: 260 16:20:53 -998.542345 5.410413 BFGS: 261 16:20:54 -999.043374 5.517527 BFGS: 262 16:20:54 -999.542808 5.625650 BFGS: 263 16:20:54 -1000.043474 5.732941 BFGS: 264 16:20:54 -1000.545109 5.840657 BFGS: 265 16:20:55 -1001.042873 5.943575 BFGS: 266 16:20:55 -1001.540138 6.043551 BFGS: 267 16:20:55 -1002.038228 6.144577 BFGS: 268 16:20:56 -1002.537414 6.244373 BFGS: 269 16:20:56 -1003.041835 6.345751 BFGS: 270 16:20:56 -1003.542816 6.441152 BFGS: 271 16:20:56 -1004.047346 6.535256 BFGS: 272 16:20:56 -1004.557167 6.633292 BFGS: 273 16:20:56 -1005.071122 6.724447 BFGS: 274 16:20:57 -1005.593284 6.819759 BFGS: 275 16:20:57 -1006.116826 6.911580 BFGS: 276 16:20:57 -1006.644021 6.999787 BFGS: 277 16:20:58 -1007.180052 7.090155 BFGS: 278 16:20:58 -1007.713539 7.163524 BFGS: 279 16:20:58 -1008.256359 7.248555 BFGS: 280 16:20:59 -1008.801221 7.328382 BFGS: 281 16:20:59 -1009.352616 7.406528 BFGS: 282 16:21:00 -1009.908850 7.481792 BFGS: 283 16:21:00 -1010.473426 7.555402 BFGS: 284 16:21:01 -1011.051632 7.633495 BFGS: 285 16:21:02 -1011.627825 7.700041 BFGS: 286 16:21:02 -1012.216539 7.768809 BFGS: 287 16:21:02 -1012.809196 7.830499 BFGS: 288 16:21:03 -1013.414361 7.895786 BFGS: 289 16:21:03 -1014.024720 7.958000 BFGS: 290 16:21:03 -1014.648215 8.018637 BFGS: 291 16:21:04 -1015.277243 8.073010 BFGS: 292 16:21:04 -1015.924312 8.129751 BFGS: 293 16:21:04 -1016.572526 8.176940 BFGS: 294 16:21:05 -1017.239332 8.230474 BFGS: 295 16:21:05 -1017.909816 8.275384 BFGS: 296 16:21:05 -1018.599663 8.323405 BFGS: 297 16:21:05 -1019.293126 8.362445 BFGS: 298 16:21:06 -1020.010662 8.406866 BFGS: 299 16:21:06 -1020.728243 8.439967 BFGS: 300 16:21:06 -1021.479037 8.483792 BFGS: 301 16:21:06 -1022.217076 8.504702 BFGS: 302 16:21:06 -1023.011046 8.552944 BFGS: 303 16:21:07 -1023.727347 8.532188 BFGS: 304 16:21:07 -1024.425059 8.501515 BFGS: 305 16:21:07 -1025.181734 8.503038 BFGS: 306 16:21:07 -1025.990384 8.513788 BFGS: 307 16:21:07 -1026.832408 8.536401 BFGS: 308 16:21:08 -1027.695922 8.554246 BFGS: 309 16:21:08 -1028.580659 8.568054 BFGS: 310 16:21:08 -1029.489988 8.582905 BFGS: 311 16:21:08 -1030.415880 8.587663 BFGS: 312 16:21:09 -1031.361541 8.590863 BFGS: 313 16:21:09 -1032.327381 8.591115 BFGS: 314 16:21:09 -1033.314214 8.588273 BFGS: 315 16:21:09 -1034.323940 8.580357 BFGS: 316 16:21:10 -1035.357985 8.570371 BFGS: 317 16:21:10 -1036.414286 8.556923 BFGS: 318 16:21:10 -1037.494712 8.540444 BFGS: 319 16:21:10 -1038.599947 8.520598 BFGS: 320 16:21:11 -1039.731728 8.498348 BFGS: 321 16:21:11 -1040.891260 8.469881 BFGS: 322 16:21:11 -1042.078027 8.438648 BFGS: 323 16:21:12 -1043.293061 8.404104 BFGS: 324 16:21:12 -1044.537365 8.366094 BFGS: 325 16:21:12 -1045.813893 8.326527 BFGS: 326 16:21:12 -1047.127023 8.282261 BFGS: 327 16:21:13 -1048.468572 8.232869 BFGS: 328 16:21:13 -1049.843666 8.180153 BFGS: 329 16:21:13 -1051.253018 8.123957 BFGS: 330 16:21:13 -1052.697871 8.064344 BFGS: 331 16:21:14 -1054.179312 8.001354 BFGS: 332 16:21:14 -1055.698461 7.935063 BFGS: 333 16:21:14 -1057.256953 7.864533 BFGS: 334 16:21:15 -1058.856010 7.791630 BFGS: 335 16:21:15 -1060.496494 7.716730 BFGS: 336 16:21:15 -1062.179438 7.637149 BFGS: 337 16:21:16 -1063.905708 7.556030 BFGS: 338 16:21:17 -1065.676363 7.675245 BFGS: 339 16:21:17 -1067.491621 7.813662 BFGS: 340 16:21:18 -1069.354746 7.954767 BFGS: 341 16:21:18 -1071.264937 8.097039 BFGS: 342 16:21:19 -1073.223708 8.240861 BFGS: 343 16:21:19 -1075.233383 8.390320 BFGS: 344 16:21:19 -1077.299278 8.542149 BFGS: 345 16:21:20 -1079.411780 8.696254 BFGS: 346 16:21:20 -1081.578067 8.845072 BFGS: 347 16:21:21 -1083.798000 8.997416 BFGS: 348 16:21:21 -1086.072478 9.150526 BFGS: 349 16:21:22 -1088.399685 9.304233 BFGS: 350 16:21:22 -1090.781240 9.459321 BFGS: 351 16:21:22 -1093.217353 9.618937 BFGS: 352 16:21:23 -1095.708464 9.776413 BFGS: 353 16:21:23 -1098.255169 9.938592 BFGS: 354 16:21:23 -1100.855365 10.097890 BFGS: 355 16:21:24 -1103.513607 10.259629 BFGS: 356 16:21:24 -1106.226174 10.421986 BFGS: 357 16:21:24 -1108.994393 10.585687 BFGS: 358 16:21:25 -1111.817777 10.746237 BFGS: 359 16:21:25 -1114.701445 10.914855 BFGS: 360 16:21:26 -1117.633748 11.081299 BFGS: 361 16:21:26 -1120.622395 11.249683 BFGS: 362 16:21:27 -1123.664466 11.421321 BFGS: 363 16:21:27 -1126.757644 11.591737 BFGS: 364 16:21:27 -1129.909680 11.770544 BFGS: 365 16:21:28 -1133.119394 11.951081 BFGS: 366 16:21:28 -1136.386060 12.134526 BFGS: 367 16:21:29 -1139.691690 12.312618 BFGS: 368 16:21:29 -1143.062471 12.495639 BFGS: 369 16:21:30 -1146.478051 12.671514 BFGS: 370 16:21:30 -1149.947253 12.851544 BFGS: 371 16:21:30 -1153.471937 13.038809 BFGS: 372 16:21:30 -1157.048620 13.218471 BFGS: 373 16:21:30 -1160.668468 13.396767 BFGS: 374 16:21:31 -1164.338760 13.576569 BFGS: 375 16:21:31 -1168.055897 13.759852 BFGS: 376 16:21:31 -1171.820904 13.948196 BFGS: 377 16:21:32 -1175.630246 14.128106 BFGS: 378 16:21:32 -1179.490127 14.313258 BFGS: 379 16:21:33 -1183.394000 14.495093 BFGS: 380 16:21:33 -1187.345498 14.683237 BFGS: 381 16:21:33 -1191.352436 14.868086 BFGS: 382 16:21:34 -1195.391058 15.052376 BFGS: 383 16:21:34 -1199.474639 15.244334 BFGS: 384 16:21:34 -1203.609773 15.427093 BFGS: 385 16:21:35 -1207.780568 15.612311 BFGS: 386 16:21:35 -1212.002922 15.798566 BFGS: 387 16:21:35 -1216.259270 15.979416 BFGS: 388 16:21:36 -1220.556179 16.155471 BFGS: 389 16:21:36 -1224.901532 16.336766 BFGS: 390 16:21:36 -1229.272135 16.518115 BFGS: 391 16:21:37 -1233.686610 16.695895 BFGS: 392 16:21:37 -1238.134161 16.871846 BFGS: 393 16:21:37 -1242.620623 17.057546 BFGS: 394 16:21:38 -1247.141539 17.232152 BFGS: 395 16:21:38 -1251.696504 17.408731 BFGS: 396 16:21:38 -1256.289342 17.580041 BFGS: 397 16:21:38 -1260.910572 17.748359 BFGS: 398 16:21:38 -1265.566599 17.918340 BFGS: 399 16:21:39 -1270.259990 18.085046 BFGS: 400 16:21:39 -1274.975281 18.250444 BFGS: 401 16:21:39 -1279.729375 18.412536 BFGS: 402 16:21:39 -1284.502584 18.572887 BFGS: 403 16:21:39 -1289.311583 18.735484 BFGS: 404 16:21:39 -1294.147291 18.891193 BFGS: 405 16:21:40 -1299.010612 19.040694 BFGS: 406 16:21:40 -1303.892001 19.193635 BFGS: 407 16:21:40 -1308.823030 19.346132 BFGS: 408 16:21:40 -1313.744803 19.481332 BFGS: 409 16:21:40 -1318.708593 19.619222 BFGS: 410 16:21:41 -1323.675966 19.748733 BFGS: 411 16:21:41 -1328.675232 19.882076 BFGS: 412 16:21:41 -1333.670398 20.004414 BFGS: 413 16:21:41 -1338.717359 20.134112 BFGS: 414 16:21:41 -1343.749509 20.243067 BFGS: 415 16:21:41 -1348.823759 20.355252 BFGS: 416 16:21:42 -1353.883665 20.455036 BFGS: 417 16:21:42 -1358.977857 20.555394 BFGS: 418 16:21:42 -1364.056032 20.651074 BFGS: 419 16:21:43 -1369.187611 20.762878 BFGS: 420 16:21:43 -1374.240933 20.826081 BFGS: 421 16:21:43 -1379.407404 20.911275 BFGS: 422 16:21:44 -1384.401850 20.948971 BFGS: 423 16:21:44 -1389.833514 21.093748 BFGS: 424 16:21:44 -1394.960649 21.147579 BFGS: 425 16:21:44 -1400.044324 21.182603 BFGS: 426 16:21:44 -1405.119728 21.206171 BFGS: 427 16:21:45 -1410.193037 21.218302 BFGS: 428 16:21:45 -1415.264442 21.217639 BFGS: 429 16:21:45 -1420.333184 21.205935 BFGS: 430 16:21:46 -1425.397497 21.174656 BFGS: 431 16:21:46 -1430.448677 21.131494 BFGS: 432 16:21:47 -1435.479209 21.057251 BFGS: 433 16:21:47 -1440.482473 20.957257 BFGS: 434 16:21:47 -1445.444936 20.830242 BFGS: 435 16:21:47 -1450.341058 20.665877 BFGS: 436 16:21:47 -1455.158942 20.461564 BFGS: 437 16:21:47 -1459.861153 20.200984 BFGS: 438 16:21:47 -1464.419135 19.883136 BFGS: 439 16:21:48 -1468.772350 19.494787 BFGS: 440 16:21:48 -1472.852375 19.026470 BFGS: 441 16:21:48 -1476.579569 18.456545 BFGS: 442 16:21:48 -1479.850540 17.774964 BFGS: 443 16:21:48 -1482.583166 16.979021 BFGS: 444 16:21:49 -1484.756221 16.072881 BFGS: 445 16:21:49 -1486.493656 15.110318 BFGS: 446 16:21:49 -1487.976406 14.144638 BFGS: 447 16:21:49 -1489.224569 13.175782 BFGS: 448 16:21:49 -1490.255229 12.331882 BFGS: 449 16:21:50 -1491.063593 13.285373 BFGS: 450 16:21:50 -1491.664434 14.303045 BFGS: 451 16:21:50 -1492.095408 15.474137 BFGS: 452 16:21:50 -1492.388874 16.598144 BFGS: 453 16:21:50 -1492.658656 17.711435 BFGS: 454 16:21:50 -1492.874079 18.230685 BFGS: 455 16:21:51 -1493.020561 18.142185 BFGS: 456 16:21:51 -1493.090948 17.468440 BFGS: 457 16:21:51 -1493.126422 17.009447 BFGS: 458 16:21:51 -1493.141301 16.697985 BFGS: 459 16:21:51 -1493.155249 16.187584 BFGS: 460 16:21:52 -1493.158517 16.127964 BFGS: 461 16:21:52 -1493.180907 15.906332 BFGS: 462 16:21:52 -1493.220396 15.694212 BFGS: 463 16:21:52 -1493.341763 15.305377 BFGS: 464 16:21:52 -1493.643299 14.721388 BFGS: 465 16:21:53 -1494.465829 13.746102 BFGS: 466 16:21:53 -1496.012468 12.695055 BFGS: 467 16:21:54 -1497.905423 12.735549 BFGS: 468 16:21:54 -1500.079333 13.232027 BFGS: 469 16:21:54 -1502.459715 13.577848 BFGS: 470 16:21:54 -1504.985210 13.817868 BFGS: 471 16:21:55 -1507.621869 13.984382 BFGS: 472 16:21:55 -1510.344399 14.095243 BFGS: 473 16:21:55 -1513.133065 14.165187 BFGS: 474 16:21:56 -1515.974192 14.204337 BFGS: 475 16:21:56 -1518.856977 14.220890 BFGS: 476 16:21:56 -1521.774392 14.221646 BFGS: 477 16:21:56 -1524.709516 14.221491 BFGS: 478 16:21:57 -1527.667175 14.206330 BFGS: 479 16:21:57 -1530.642435 14.197479 BFGS: 480 16:21:57 -1533.644681 14.181313 BFGS: 481 16:21:57 -1536.656220 14.169272 BFGS: 482 16:21:58 -1539.680655 14.163824 BFGS: 483 16:21:58 -1542.716786 14.169794 BFGS: 484 16:21:58 -1545.772794 14.179738 BFGS: 485 16:21:58 -1548.843886 14.200892 BFGS: 486 16:21:58 -1551.923114 14.239952 BFGS: 487 16:21:59 -1555.025291 14.287101 BFGS: 488 16:21:59 -1558.145123 14.348306 BFGS: 489 16:21:59 -1561.282448 14.424033 BFGS: 490 16:22:00 -1564.496242 14.497658 BFGS: 491 16:22:00 -1567.818543 14.560643 BFGS: 492 16:22:00 -1571.268074 14.610436 BFGS: 493 16:22:01 -1574.864705 14.639583 BFGS: 494 16:22:01 -1578.583840 14.649005 BFGS: 495 16:22:01 -1582.441502 14.646790 BFGS: 496 16:22:01 -1586.440614 14.629152 BFGS: 497 16:22:02 -1590.587884 14.589993 BFGS: 498 16:22:02 -1594.860184 14.539906 BFGS: 499 16:22:02 -1599.242484 14.476663 BFGS: 500 16:22:02 -1603.729811 14.402327 BFGS: 501 16:22:03 -1608.312551 14.318808 BFGS: 502 16:22:03 -1612.979384 14.229713 BFGS: 503 16:22:04 -1617.723553 14.130731 BFGS: 504 16:22:04 -1622.522341 14.030591 BFGS: 505 16:22:04 -1627.364990 13.929601 BFGS: 506 16:22:05 -1632.245521 13.830321 BFGS: 507 16:22:05 -1637.159088 13.724734 BFGS: 508 16:22:05 -1642.080450 13.620559 BFGS: 509 16:22:05 -1646.993567 13.523099 BFGS: 510 16:22:06 -1651.896484 13.431605 BFGS: 511 16:22:06 -1656.785185 13.339250 BFGS: 512 16:22:06 -1661.638872 13.256538 BFGS: 513 16:22:07 -1666.452906 13.182774 BFGS: 514 16:22:07 -1671.230132 13.109895 BFGS: 515 16:22:08 -1675.950592 13.044637 BFGS: 516 16:22:08 -1680.625291 12.990287 BFGS: 517 16:22:08 -1685.234619 12.941549 BFGS: 518 16:22:09 -1689.788301 12.904330 BFGS: 519 16:22:09 -1694.262771 12.876979 BFGS: 520 16:22:10 -1698.700969 12.888206 BFGS: 521 16:22:10 -1703.096340 12.947836 BFGS: 522 16:22:10 -1707.472316 13.002654 BFGS: 523 16:22:11 -1711.810727 13.049664 BFGS: 524 16:22:11 -1716.125636 13.091825 BFGS: 525 16:22:11 -1720.403536 13.127052 BFGS: 526 16:22:12 -1724.654152 13.162282 BFGS: 527 16:22:12 -1728.862375 13.188300 BFGS: 528 16:22:13 -1733.038320 13.205841 BFGS: 529 16:22:13 -1737.181835 13.225502 BFGS: 530 16:22:13 -1741.279952 13.234522 BFGS: 531 16:22:14 -1745.337462 13.238997 BFGS: 532 16:22:14 -1749.356498 13.234227 BFGS: 533 16:22:15 -1753.325896 13.222969 BFGS: 534 16:22:15 -1757.255368 13.220304 BFGS: 535 16:22:15 -1761.106350 13.191979 BFGS: 536 16:22:16 -1764.944840 13.177857 BFGS: 537 16:22:16 -1768.679932 13.138842 BFGS: 538 16:22:17 -1772.416285 13.109727 BFGS: 539 16:22:17 -1776.030081 13.055384 BFGS: 540 16:22:17 -1779.662534 13.019038 BFGS: 541 16:22:18 -1783.127007 12.951708 BFGS: 542 16:22:18 -1786.644053 12.901835 BFGS: 543 16:22:19 -1789.959619 12.817851 BFGS: 544 16:22:19 -1793.331800 12.750291 BFGS: 545 16:22:19 -1796.525554 12.843985 BFGS: 546 16:22:19 -1799.723149 13.004995 BFGS: 547 16:22:20 -1802.788185 13.330859 BFGS: 548 16:22:20 -1805.809613 13.524824 BFGS: 549 16:22:20 -1808.736016 13.809256 BFGS: 550 16:22:20 -1811.594622 14.004506 BFGS: 551 16:22:21 -1814.361771 14.258525 BFGS: 552 16:22:21 -1817.059184 14.436023 BFGS: 553 16:22:21 -1819.673523 14.659868 BFGS: 554 16:22:21 -1822.208731 14.810173 BFGS: 555 16:22:22 -1824.665730 15.004357 BFGS: 556 16:22:22 -1827.042904 15.117856 BFGS: 557 16:22:22 -1829.346863 15.265811 BFGS: 558 16:22:23 -1831.568526 15.315221 BFGS: 559 16:22:23 -1833.718875 15.432076 BFGS: 560 16:22:24 -1835.780050 15.403686 BFGS: 561 16:22:24 -1837.775152 15.489958 BFGS: 562 16:22:24 -1839.673858 15.390947 BFGS: 563 16:22:24 -1841.505826 15.419123 BFGS: 564 16:22:25 -1843.241252 15.252778 BFGS: 565 16:22:25 -1844.902461 15.185004 BFGS: 566 16:22:25 -1846.462198 14.973856 BFGS: 567 16:22:26 -1847.939658 14.803141 BFGS: 568 16:22:26 -1849.308479 14.538323 BFGS: 569 16:22:26 -1850.592846 14.261297 BFGS: 570 16:22:26 -1851.758290 13.929242 BFGS: 571 16:22:27 -1852.831525 13.552581 BFGS: 572 16:22:27 -1853.778382 13.174423 BFGS: 573 16:22:27 -1854.633735 12.660317 BFGS: 574 16:22:28 -1855.350175 12.286087 BFGS: 575 16:22:28 -1855.984901 11.549264 BFGS: 576 16:22:28 -1856.475892 11.253134 BFGS: 577 16:22:29 -1856.897051 10.331533 BFGS: 578 16:22:29 -1857.226674 9.982114 BFGS: 579 16:22:29 -1857.547960 8.921342 BFGS: 580 16:22:30 -1857.861341 9.409603 BFGS: 581 16:22:30 -1858.241523 10.175240 BFGS: 582 16:22:30 -1858.471443 10.367108 BFGS: 583 16:22:30 -1858.575288 10.230543 BFGS: 584 16:22:31 -1858.630793 9.958542 BFGS: 585 16:22:31 -1858.670840 9.613727 BFGS: 586 16:22:31 -1858.696614 9.535934 BFGS: 587 16:22:32 -1858.721181 9.762494 BFGS: 588 16:22:32 -1858.731470 9.843175 BFGS: 589 16:22:32 -1858.736977 9.883580 BFGS: 590 16:22:32 -1858.739099 9.895209 BFGS: 591 16:22:33 -1858.740118 9.910245 BFGS: 592 16:22:33 -1858.740265 9.913722 BFGS: 593 16:22:33 -1858.741662 9.945831 BFGS: 594 16:22:34 -1858.743629 9.977772 BFGS: 595 16:22:34 -1858.750010 10.047703 BFGS: 596 16:22:34 -1858.765259 10.155032 BFGS: 597 16:22:35 -1858.806507 10.341531 BFGS: 598 16:22:35 -1858.913094 10.651259 BFGS: 599 16:22:35 -1859.193460 11.181019 BFGS: 600 16:22:36 -1859.926343 12.090975 BFGS: 601 16:22:36 -1861.839508 13.667033 BFGS: 602 16:22:36 -1866.771355 16.298367 BFGS: 603 16:22:37 -1873.051404 17.687586 BFGS: 604 16:22:37 -1881.295384 16.702162 BFGS: 605 16:22:38 -1889.592152 16.113232 BFGS: 606 16:22:38 -1895.436375 14.022303 BFGS: 607 16:22:38 -1900.877739 12.377869 BFGS: 608 16:22:39 -1906.296633 9.427023 BFGS: 609 16:22:39 -1911.002445 6.156163 BFGS: 610 16:22:40 -1913.796274 0.745427 BFGS: 611 16:22:40 -1913.848136 0.462125 BFGS: 612 16:22:40 -1913.854502 0.193890 BFGS: 613 16:22:41 -1913.855918 0.033795 BFGS: 614 16:22:41 -1913.855965 0.013683 BFGS: 615 16:22:42 -1913.855979 0.001308 BFGS: 616 16:22:42 -1913.855979 0.000167 BFGS: 617 16:22:43 -1913.855979 0.000034 BFGS: 618 16:22:43 -1913.855979 0.000002 BFGS: 619 16:22:44 -1913.855979 0.000000 BFGS: 620 16:22:44 -1913.855979 0.000000 BFGS: 621 16:22:45 -1913.855979 0.000000 BFGS: 622 16:22:45 -1913.855979 0.000000 BFGS: 623 16:22:46 -1913.855979 0.000000 Minimization converged after 623 steps. Maximum force component: 4.783025974044896e-09 eV/Angstrom Maximum stress component: 1.0362194528087859e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', '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 = [[5.64999702e-01 0.00000000e+00 2.50000000e-01] [9.35000298e-01 1.42048887e-31 7.50000000e-01] [4.35000298e-01 5.00000000e-01 2.50000000e-01] [6.49997018e-02 5.00000000e-01 7.50000000e-01] [2.50000000e-01 5.64999702e-01 1.71241685e-31] [7.50000000e-01 9.35000298e-01 0.00000000e+00] [2.50000000e-01 4.35000298e-01 5.00000000e-01] [7.50000000e-01 6.49997018e-02 5.00000000e-01] [1.74618280e-16 2.50000000e-01 5.64999702e-01] [1.74618280e-16 7.50000000e-01 9.35000298e-01] [5.00000000e-01 2.50000000e-01 4.35000298e-01] [5.00000000e-01 7.50000000e-01 6.49997018e-02] [7.60754231e-01 5.57646014e-32 2.50000000e-01] [7.39245769e-01 1.83083855e-31 7.50000000e-01] [2.39245769e-01 5.00000000e-01 2.50000000e-01] [2.60754231e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 7.60754231e-01 0.00000000e+00] [7.50000000e-01 7.39245769e-01 0.00000000e+00] [2.50000000e-01 2.39245769e-01 5.00000000e-01] [7.50000000e-01 2.60754231e-01 5.00000000e-01] [1.74618280e-16 2.50000000e-01 7.60754231e-01] [1.74618280e-16 7.50000000e-01 7.39245769e-01] [5.00000000e-01 2.50000000e-01 2.39245769e-01] [5.00000000e-01 7.50000000e-01 2.60754231e-01] [3.06753687e-01 3.35361404e-01 6.63183759e-01] [1.93246313e-01 6.64638596e-01 1.63183759e-01] [6.93246313e-01 8.35361404e-01 8.36816241e-01] [8.06753687e-01 1.64638596e-01 3.36816241e-01] [6.63183759e-01 3.06753687e-01 3.35361404e-01] [1.63183759e-01 1.93246313e-01 6.64638596e-01] [8.36816241e-01 6.93246313e-01 8.35361404e-01] [3.36816241e-01 8.06753687e-01 1.64638596e-01] [3.35361404e-01 6.63183759e-01 3.06753687e-01] [6.64638596e-01 1.63183759e-01 1.93246313e-01] [8.35361404e-01 8.36816241e-01 6.93246313e-01] [1.64638596e-01 3.36816241e-01 8.06753687e-01] [8.06753687e-01 8.35361404e-01 1.63183759e-01] [6.93246313e-01 1.64638596e-01 6.63183759e-01] [1.93246313e-01 3.35361404e-01 3.36816241e-01] [3.06753687e-01 6.64638596e-01 8.36816241e-01] [1.63183759e-01 8.06753687e-01 8.35361404e-01] [6.63183759e-01 6.93246313e-01 1.64638596e-01] [3.36816241e-01 1.93246313e-01 3.35361404e-01] [8.36816241e-01 3.06753687e-01 6.64638596e-01] [8.35361404e-01 1.63183759e-01 8.06753687e-01] [1.64638596e-01 6.63183759e-01 6.93246313e-01] [3.35361404e-01 3.36816241e-01 1.93246313e-01] [6.64638596e-01 8.36816241e-01 3.06753687e-01] [8.89332161e-01 1.43048973e-01 7.35434224e-02] [6.10667839e-01 8.56951027e-01 5.73543422e-01] [1.10667839e-01 6.43048973e-01 4.26456578e-01] [3.89332161e-01 3.56951027e-01 9.26456578e-01] [7.35434224e-02 8.89332161e-01 1.43048973e-01] [5.73543422e-01 6.10667839e-01 8.56951027e-01] [4.26456578e-01 1.10667839e-01 6.43048973e-01] [9.26456578e-01 3.89332161e-01 3.56951027e-01] [1.43048973e-01 7.35434224e-02 8.89332161e-01] [8.56951027e-01 5.73543422e-01 6.10667839e-01] [6.43048973e-01 4.26456578e-01 1.10667839e-01] [3.56951027e-01 9.26456578e-01 3.89332161e-01] [3.89332161e-01 6.43048973e-01 5.73543422e-01] [1.10667839e-01 3.56951027e-01 7.35434224e-02] [6.10667839e-01 1.43048973e-01 9.26456578e-01] [8.89332161e-01 8.56951027e-01 4.26456578e-01] [5.73543422e-01 3.89332161e-01 6.43048973e-01] [7.35434224e-02 1.10667839e-01 3.56951027e-01] [9.26456578e-01 6.10667839e-01 1.43048973e-01] [4.26456578e-01 8.89332161e-01 8.56951027e-01] [6.43048973e-01 5.73543422e-01 3.89332161e-01] [3.56951027e-01 7.35434224e-02 1.10667839e-01] [1.43048973e-01 9.26456578e-01 6.10667839e-01] [8.56951027e-01 4.26456578e-01 8.89332161e-01]] cellpar = Cell([6.524844928594424, 6.524844928594424, 6.524844928594424]) forces = [[-2.11282796e-09 0.00000000e+00 0.00000000e+00] [ 2.11282796e-09 0.00000000e+00 -3.43146338e-30] [ 2.11282796e-09 0.00000000e+00 0.00000000e+00] [-2.11282796e-09 -1.37258535e-29 -3.43146338e-30] [ 0.00000000e+00 -2.11282796e-09 2.74517071e-29] [ 0.00000000e+00 2.11282796e-09 0.00000000e+00] [-2.74517071e-29 2.11282796e-09 0.00000000e+00] [-6.86292677e-30 -2.11282796e-09 5.49034142e-29] [ 2.74517071e-29 0.00000000e+00 -2.11282796e-09] [-5.14719508e-30 1.34041538e-30 2.11282796e-09] [ 5.49034142e-29 0.00000000e+00 2.11282796e-09] [ 0.00000000e+00 -6.86292677e-30 -2.11282796e-09] [-7.49239476e-10 2.74517071e-29 5.49034142e-29] [ 7.49239476e-10 2.74517071e-29 5.49034142e-29] [ 7.49239476e-10 1.09806828e-28 9.86545723e-30] [-7.49239476e-10 0.00000000e+00 9.60809748e-29] [ 8.23551212e-29 -7.49239476e-10 2.19613657e-28] [-5.49034142e-29 7.49239476e-10 0.00000000e+00] [ 2.74517071e-29 7.49239476e-10 1.09806828e-28] [-2.74517071e-29 -7.49239476e-10 -5.49034142e-29] [ 2.47065364e-28 8.23551212e-29 -7.49239476e-10] [ 2.74517071e-29 -5.49034142e-29 7.49239476e-10] [ 1.09806828e-28 1.37258535e-29 7.49239476e-10] [-5.49034142e-29 -1.88730486e-29 -7.49239476e-10] [-1.62069263e-09 -7.33534183e-10 7.18261347e-10] [ 1.62069263e-09 7.33534183e-10 7.18261347e-10] [ 1.62069263e-09 -7.33534183e-10 -7.18261347e-10] [-1.62069263e-09 7.33534183e-10 -7.18261347e-10] [ 7.18261347e-10 -1.62069263e-09 -7.33534183e-10] [ 7.18261347e-10 1.62069263e-09 7.33534183e-10] [-7.18261347e-10 1.62069263e-09 -7.33534183e-10] [-7.18261347e-10 -1.62069263e-09 7.33534183e-10] [-7.33534183e-10 7.18261347e-10 -1.62069263e-09] [ 7.33534183e-10 7.18261347e-10 1.62069263e-09] [-7.33534183e-10 -7.18261347e-10 1.62069263e-09] [ 7.33534183e-10 -7.18261347e-10 -1.62069263e-09] [-1.62069263e-09 -7.33534183e-10 7.18261347e-10] [ 1.62069263e-09 7.33534183e-10 7.18261347e-10] [ 1.62069263e-09 -7.33534183e-10 -7.18261347e-10] [-1.62069263e-09 7.33534183e-10 -7.18261347e-10] [ 7.18261347e-10 -1.62069263e-09 -7.33534183e-10] [ 7.18261347e-10 1.62069263e-09 7.33534183e-10] [-7.18261347e-10 1.62069263e-09 -7.33534183e-10] [-7.18261347e-10 -1.62069263e-09 7.33534183e-10] [-7.33534183e-10 7.18261347e-10 -1.62069263e-09] [ 7.33534183e-10 7.18261347e-10 1.62069263e-09] [-7.33534183e-10 -7.18261347e-10 1.62069263e-09] [ 7.33534183e-10 -7.18261347e-10 -1.62069263e-09] [-4.78302597e-09 -2.01153487e-09 -1.01239450e-09] [ 4.78302597e-09 2.01153487e-09 -1.01239450e-09] [ 4.78302597e-09 -2.01153487e-09 1.01239450e-09] [-4.78302597e-09 2.01153487e-09 1.01239450e-09] [-1.01239450e-09 -4.78302597e-09 -2.01153487e-09] [-1.01239450e-09 4.78302597e-09 2.01153487e-09] [ 1.01239450e-09 4.78302597e-09 -2.01153487e-09] [ 1.01239450e-09 -4.78302597e-09 2.01153487e-09] [-2.01153487e-09 -1.01239450e-09 -4.78302597e-09] [ 2.01153487e-09 -1.01239450e-09 4.78302597e-09] [-2.01153487e-09 1.01239450e-09 4.78302597e-09] [ 2.01153487e-09 1.01239450e-09 -4.78302597e-09] [-4.78302597e-09 -2.01153487e-09 -1.01239450e-09] [ 4.78302597e-09 2.01153487e-09 -1.01239450e-09] [ 4.78302597e-09 -2.01153487e-09 1.01239450e-09] [-4.78302597e-09 2.01153487e-09 1.01239450e-09] [-1.01239450e-09 -4.78302597e-09 -2.01153487e-09] [-1.01239450e-09 4.78302597e-09 2.01153487e-09] [ 1.01239450e-09 4.78302597e-09 -2.01153487e-09] [ 1.01239450e-09 -4.78302597e-09 2.01153487e-09] [-2.01153487e-09 -1.01239450e-09 -4.78302597e-09] [ 2.01153487e-09 -1.01239450e-09 4.78302597e-09] [-2.01153487e-09 1.01239450e-09 4.78302597e-09] [ 2.01153487e-09 1.01239450e-09 -4.78302597e-09]] stress = [-1.03621945e-10 -1.03621945e-10 -1.03621945e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -26.581333040876242 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0