element(s): ['O', 'Si'] AFLOW prototype label: A2B_aP24_1_16a_8a Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21', 'x22', 'y22', 'z22', 'x23', 'y23', 'z23', 'x24', 'y24', 'z24'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.8215', '4.2236399', '4.1878433', '89.1933', '83.3937', '84.6739', '0.2043295', '0.088942776', '0.57447236', '0.97819114', '0.35395728', '0.75737962', '0.04680046', '0.64753587', '0.21450843', '0.8027175', '0.22863735', '0.34421514', '0.33291893', '0.77471343', '0.62485469', '0.74138487', '0.75751151', '0.81546994', '0.3720041', '0.22221791', '0.1514872', '0.57197545', '0.1639884', '0.75055041', '0.47209035', '0.83577502', '0.23041548', '0.41954618', '0.2834376', '0.93638494', '0.59335149', '0.72603733', '0.038095454', '0.7236541', '0.94796845', '0.70319933', '0.391345', '0.047253492', '0.28581551', '0.23710695', '0.59096889', '0.90380192', '0.81236058', '0.39948492', '0.087101354', '0.87519661', '0.90170124', '0.40848631', '0.40494091', '0.92096678', '0.33754481', '0.67479818', '0.07296891', '0.647619', '0.34895939', '0.18381507', '0.28503095', '0.78757421', '0.81148042', '0.68868476', '0.54107124', '0.71048161', '0.17594135', '0.48227273', '0.29256365', '0.79812131', '0.70340176', '0.66291467', '0.91489766', '0.34989836', '0.32990743', '0.065612077'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.2043295 0.08894278 0.57447236] [0.97819114 0.35395728 0.75737962] [0.04680046 0.64753587 0.21450843] [0.8027175 0.22863735 0.34421514] [0.33291893 0.77471343 0.62485469] [0.74138487 0.75751151 0.81546994] [0.3720041 0.22221791 0.1514872 ] [0.57197545 0.1639884 0.75055041] [0.47209035 0.83577502 0.23041548] [0.41954618 0.2834376 0.93638494] [0.59335149 0.72603733 0.03809545] [0.7236541 0.94796845 0.70319933] [0.391345 0.04725349 0.28581551] [0.23710695 0.59096889 0.90380192] [0.81236058 0.39948492 0.08710135] [0.87519661 0.90170124 0.40848631] [0.40494091 0.92096678 0.33754481] [0.67479818 0.07296891 0.647619 ] [0.34895939 0.18381507 0.28503095] [0.78757421 0.81148042 0.68868476] [0.54107124 0.71048161 0.17594135] [0.48227273 0.29256365 0.79812131] [0.70340176 0.66291467 0.91489766] [0.34989836 0.32990743 0.06561208]] spacegroup = 1 cell = [[2.8215, 0, 0], [1.1061855296112, 11.865548557655, 0], [1.3593879887205, 0.040348871060928, 11.737473845114]] ========================================= Step Time Energy fmax BFGS: 0 15:59:31 -211.595754 2.885957 BFGS: 1 15:59:31 -212.391259 1.136328 BFGS: 2 15:59:31 -212.582094 0.542560 BFGS: 3 15:59:32 -212.615843 0.434711 BFGS: 4 15:59:32 -212.637065 0.379864 BFGS: 5 15:59:32 -212.686911 0.526800 BFGS: 6 15:59:32 -212.736974 0.616341 BFGS: 7 15:59:32 -212.785449 0.618621 BFGS: 8 15:59:32 -212.830296 0.545587 BFGS: 9 15:59:33 -212.870205 0.444750 BFGS: 10 15:59:33 -212.905827 0.464210 BFGS: 11 15:59:33 -212.938857 0.479193 BFGS: 12 15:59:33 -212.970834 0.483296 BFGS: 13 15:59:34 -213.002745 0.475463 BFGS: 14 15:59:34 -213.034671 0.457057 BFGS: 15 15:59:34 -213.066805 0.432021 BFGS: 16 15:59:34 -213.098962 0.407898 BFGS: 17 15:59:34 -213.130950 0.421376 BFGS: 18 15:59:35 -213.162455 0.445253 BFGS: 19 15:59:35 -213.193055 0.455045 BFGS: 20 15:59:35 -213.222711 0.452172 BFGS: 21 15:59:35 -213.251403 0.437670 BFGS: 22 15:59:35 -213.279068 0.413570 BFGS: 23 15:59:36 -213.305669 0.382297 BFGS: 24 15:59:36 -213.331445 0.346723 BFGS: 25 15:59:36 -213.356476 0.310463 BFGS: 26 15:59:36 -213.381011 0.276729 BFGS: 27 15:59:36 -213.405744 0.282640 BFGS: 28 15:59:37 -213.430121 0.317991 BFGS: 29 15:59:37 -213.454649 0.354058 BFGS: 30 15:59:37 -213.479583 0.375996 BFGS: 31 15:59:37 -213.504867 0.381234 BFGS: 32 15:59:37 -213.529590 0.368313 BFGS: 33 15:59:37 -213.553251 0.355134 BFGS: 34 15:59:38 -213.575906 0.348041 BFGS: 35 15:59:38 -213.596936 0.307216 BFGS: 36 15:59:38 -213.613846 0.217610 BFGS: 37 15:59:39 -213.622622 0.206702 BFGS: 38 15:59:39 -213.632227 0.141528 BFGS: 39 15:59:39 -213.636688 0.139023 BFGS: 40 15:59:39 -213.641369 0.182252 BFGS: 41 15:59:40 -213.646099 0.199336 BFGS: 42 15:59:40 -213.651392 0.175232 BFGS: 43 15:59:40 -213.656351 0.131380 BFGS: 44 15:59:40 -213.660748 0.121805 BFGS: 45 15:59:40 -213.664082 0.111387 BFGS: 46 15:59:41 -213.666581 0.079060 BFGS: 47 15:59:41 -213.668396 0.070815 BFGS: 48 15:59:41 -213.669699 0.062936 BFGS: 49 15:59:41 -213.670694 0.048968 BFGS: 50 15:59:41 -213.671531 0.039718 BFGS: 51 15:59:41 -213.672205 0.037551 BFGS: 52 15:59:42 -213.672648 0.036148 BFGS: 53 15:59:42 -213.672916 0.035552 BFGS: 54 15:59:42 -213.673162 0.034983 BFGS: 55 15:59:42 -213.673496 0.033604 BFGS: 56 15:59:42 -213.673926 0.032540 BFGS: 57 15:59:43 -213.674367 0.042634 BFGS: 58 15:59:43 -213.674728 0.042927 BFGS: 59 15:59:43 -213.675027 0.033995 BFGS: 60 15:59:43 -213.675314 0.032194 BFGS: 61 15:59:43 -213.675610 0.034872 BFGS: 62 15:59:44 -213.675875 0.028023 BFGS: 63 15:59:44 -213.676091 0.024186 BFGS: 64 15:59:44 -213.676253 0.022428 BFGS: 65 15:59:44 -213.676365 0.019395 BFGS: 66 15:59:44 -213.676447 0.019438 BFGS: 67 15:59:45 -213.676511 0.016343 BFGS: 68 15:59:45 -213.676565 0.012877 BFGS: 69 15:59:45 -213.676606 0.012789 BFGS: 70 15:59:45 -213.676634 0.012546 BFGS: 71 15:59:45 -213.676655 0.010136 BFGS: 72 15:59:45 -213.676675 0.008801 BFGS: 73 15:59:45 -213.676695 0.008221 BFGS: 74 15:59:46 -213.676714 0.010872 BFGS: 75 15:59:46 -213.676732 0.011393 BFGS: 76 15:59:46 -213.676750 0.009311 BFGS: 77 15:59:46 -213.676764 0.006455 BFGS: 78 15:59:46 -213.676773 0.005543 BFGS: 79 15:59:47 -213.676778 0.003925 BFGS: 80 15:59:47 -213.676781 0.002863 BFGS: 81 15:59:47 -213.676784 0.002753 BFGS: 82 15:59:47 -213.676786 0.003388 BFGS: 83 15:59:47 -213.676789 0.003665 BFGS: 84 15:59:47 -213.676792 0.003047 BFGS: 85 15:59:48 -213.676795 0.002863 BFGS: 86 15:59:48 -213.676797 0.003252 BFGS: 87 15:59:48 -213.676799 0.003401 BFGS: 88 15:59:49 -213.676802 0.003129 BFGS: 89 15:59:49 -213.676806 0.003819 BFGS: 90 15:59:49 -213.676812 0.004279 BFGS: 91 15:59:49 -213.676816 0.003820 BFGS: 92 15:59:50 -213.676819 0.002660 BFGS: 93 15:59:50 -213.676820 0.002753 BFGS: 94 15:59:50 -213.676823 0.002955 BFGS: 95 15:59:51 -213.676826 0.004509 BFGS: 96 15:59:51 -213.676830 0.005395 BFGS: 97 15:59:51 -213.676836 0.006606 BFGS: 98 15:59:51 -213.676844 0.006304 BFGS: 99 15:59:52 -213.676851 0.005699 BFGS: 100 15:59:52 -213.676856 0.004470 BFGS: 101 15:59:52 -213.676861 0.004703 BFGS: 102 15:59:53 -213.676866 0.004778 BFGS: 103 15:59:53 -213.676872 0.005053 BFGS: 104 15:59:53 -213.676879 0.004830 BFGS: 105 15:59:53 -213.676886 0.005188 BFGS: 106 15:59:53 -213.676891 0.004551 BFGS: 107 15:59:53 -213.676896 0.004156 BFGS: 108 15:59:53 -213.676899 0.004120 BFGS: 109 15:59:54 -213.676902 0.003794 BFGS: 110 15:59:54 -213.676905 0.003512 BFGS: 111 15:59:54 -213.676910 0.004459 BFGS: 112 15:59:54 -213.676918 0.005295 BFGS: 113 15:59:54 -213.676926 0.005167 BFGS: 114 15:59:55 -213.676931 0.003528 BFGS: 115 15:59:55 -213.676933 0.002551 BFGS: 116 15:59:55 -213.676934 0.001934 BFGS: 117 15:59:55 -213.676935 0.002503 BFGS: 118 15:59:55 -213.676936 0.002746 BFGS: 119 15:59:56 -213.676937 0.002158 BFGS: 120 15:59:56 -213.676938 0.001696 BFGS: 121 15:59:56 -213.676938 0.001647 BFGS: 122 15:59:56 -213.676939 0.001764 BFGS: 123 15:59:56 -213.676940 0.001818 BFGS: 124 15:59:57 -213.676940 0.002006 BFGS: 125 15:59:57 -213.676941 0.001555 BFGS: 126 15:59:57 -213.676942 0.001908 BFGS: 127 15:59:57 -213.676943 0.001802 BFGS: 128 15:59:57 -213.676943 0.001864 BFGS: 129 15:59:57 -213.676944 0.002094 BFGS: 130 15:59:57 -213.676945 0.001628 BFGS: 131 15:59:58 -213.676945 0.001610 BFGS: 132 15:59:58 -213.676946 0.001831 BFGS: 133 15:59:58 -213.676947 0.001983 BFGS: 134 15:59:58 -213.676948 0.003183 BFGS: 135 15:59:58 -213.676950 0.004244 BFGS: 136 15:59:58 -213.676952 0.004576 BFGS: 137 15:59:58 -213.676955 0.003661 BFGS: 138 15:59:59 -213.676956 0.001951 BFGS: 139 15:59:59 -213.676957 0.001823 BFGS: 140 15:59:59 -213.676958 0.001883 BFGS: 141 15:59:59 -213.676959 0.002589 BFGS: 142 15:59:59 -213.676960 0.003261 BFGS: 143 15:59:59 -213.676962 0.003551 BFGS: 144 16:00:00 -213.676965 0.005124 BFGS: 145 16:00:00 -213.676969 0.005668 BFGS: 146 16:00:00 -213.676974 0.004509 BFGS: 147 16:00:00 -213.676978 0.004030 BFGS: 148 16:00:01 -213.676983 0.007071 BFGS: 149 16:00:01 -213.676992 0.011052 BFGS: 150 16:00:01 -213.677022 0.019703 BFGS: 151 16:00:01 -213.677160 0.034359 BFGS: 152 16:00:01 -213.677814 0.044474 BFGS: 153 16:00:01 -213.678979 0.058900 BFGS: 154 16:00:02 -213.680052 0.082527 BFGS: 155 16:00:02 -213.680853 0.112096 BFGS: 156 16:00:02 -213.681601 0.128154 BFGS: 157 16:00:02 -213.682664 0.140608 BFGS: 158 16:00:03 -213.684126 0.139311 BFGS: 159 16:00:03 -213.686418 0.144828 BFGS: 160 16:00:03 -213.689155 0.138228 BFGS: 161 16:00:03 -213.692611 0.143474 BFGS: 162 16:00:04 -213.696630 0.138842 BFGS: 163 16:00:04 -213.701246 0.144282 BFGS: 164 16:00:04 -213.706025 0.134087 BFGS: 165 16:00:04 -213.710109 0.121797 BFGS: 166 16:00:04 -213.713711 0.124142 BFGS: 167 16:00:04 -213.718108 0.132980 BFGS: 168 16:00:05 -213.721732 0.134813 BFGS: 169 16:00:05 -213.725268 0.143438 BFGS: 170 16:00:05 -213.729293 0.142667 BFGS: 171 16:00:05 -213.733066 0.153041 BFGS: 172 16:00:05 -213.738096 0.146412 BFGS: 173 16:00:05 -213.743060 0.140471 BFGS: 174 16:00:06 -213.748015 0.163034 BFGS: 175 16:00:06 -213.753009 0.188517 BFGS: 176 16:00:06 -213.758107 0.212907 BFGS: 177 16:00:06 -213.763254 0.236616 BFGS: 178 16:00:06 -213.768436 0.258739 BFGS: 179 16:00:06 -213.773671 0.283060 BFGS: 180 16:00:07 -213.778962 0.305871 BFGS: 181 16:00:07 -213.784296 0.326259 BFGS: 182 16:00:07 -213.789701 0.345014 BFGS: 183 16:00:07 -213.795151 0.361141 BFGS: 184 16:00:07 -213.800703 0.375494 BFGS: 185 16:00:08 -213.806341 0.385934 BFGS: 186 16:00:08 -213.812331 0.395254 BFGS: 187 16:00:08 -213.818821 0.399642 BFGS: 188 16:00:08 -213.825975 0.408852 BFGS: 189 16:00:08 -213.833800 0.407470 BFGS: 190 16:00:09 -213.842356 0.419068 BFGS: 191 16:00:09 -213.851564 0.401915 BFGS: 192 16:00:09 -213.861540 0.493787 BFGS: 193 16:00:09 -213.871924 0.533004 BFGS: 194 16:00:09 -213.884302 0.518654 BFGS: 195 16:00:09 -213.897791 0.503186 BFGS: 196 16:00:09 -213.912364 0.486934 BFGS: 197 16:00:10 -213.927879 0.468463 BFGS: 198 16:00:10 -213.944225 0.448893 BFGS: 199 16:00:10 -213.961308 0.426916 BFGS: 200 16:00:10 -213.979147 0.402186 BFGS: 201 16:00:10 -213.997554 0.374878 BFGS: 202 16:00:10 -214.017040 0.344676 BFGS: 203 16:00:10 -214.036807 0.316911 BFGS: 204 16:00:10 -214.057070 0.287698 BFGS: 205 16:00:11 -214.077232 0.260450 BFGS: 206 16:00:11 -214.097725 0.231632 BFGS: 207 16:00:11 -214.117944 0.215800 BFGS: 208 16:00:11 -214.138422 0.222686 BFGS: 209 16:00:11 -214.158731 0.228924 BFGS: 210 16:00:11 -214.179387 0.237278 BFGS: 211 16:00:12 -214.199913 0.242677 BFGS: 212 16:00:12 -214.220587 0.250074 BFGS: 213 16:00:12 -214.241123 0.251456 BFGS: 214 16:00:12 -214.261532 0.261493 BFGS: 215 16:00:12 -214.281892 0.279002 BFGS: 216 16:00:12 -214.301857 0.305966 BFGS: 217 16:00:12 -214.322012 0.340962 BFGS: 218 16:00:13 -214.341412 0.364320 BFGS: 219 16:00:13 -214.361213 0.400152 BFGS: 220 16:00:13 -214.380317 0.420324 BFGS: 221 16:00:13 -214.399692 0.453062 BFGS: 222 16:00:13 -214.418436 0.483658 BFGS: 223 16:00:14 -214.437611 0.515724 BFGS: 224 16:00:14 -214.456228 0.543615 BFGS: 225 16:00:14 -214.475288 0.572016 BFGS: 226 16:00:14 -214.493720 0.598081 BFGS: 227 16:00:14 -214.512477 0.623188 BFGS: 228 16:00:15 -214.530510 0.645969 BFGS: 229 16:00:15 -214.548876 0.667296 BFGS: 230 16:00:15 -214.566724 0.685820 BFGS: 231 16:00:15 -214.584889 0.693043 BFGS: 232 16:00:15 -214.602486 0.698573 BFGS: 233 16:00:16 -214.620600 0.688581 BFGS: 234 16:00:16 -214.638106 0.679718 BFGS: 235 16:00:16 -214.655742 0.662511 BFGS: 236 16:00:16 -214.673728 0.640516 BFGS: 237 16:00:16 -214.692329 0.602691 BFGS: 238 16:00:17 -214.711821 0.554155 BFGS: 239 16:00:17 -214.731595 0.492563 BFGS: 240 16:00:17 -214.750844 0.446360 BFGS: 241 16:00:17 -214.768279 0.377226 BFGS: 242 16:00:17 -214.785197 0.326661 BFGS: 243 16:00:18 -214.802479 0.291484 BFGS: 244 16:00:18 -214.819853 0.293680 BFGS: 245 16:00:18 -214.839194 0.354671 BFGS: 246 16:00:18 -214.854739 0.556636 BFGS: 247 16:00:18 -214.863479 0.564597 BFGS: 248 16:00:18 -214.871230 0.616512 BFGS: 249 16:00:18 -214.877387 0.625414 BFGS: 250 16:00:19 -214.882998 0.589744 BFGS: 251 16:00:19 -214.887654 0.562838 BFGS: 252 16:00:19 -214.891401 0.472708 BFGS: 253 16:00:19 -214.898287 0.407063 BFGS: 254 16:00:19 -214.908126 0.281483 BFGS: 255 16:00:19 -214.914970 0.293228 BFGS: 256 16:00:19 -214.921659 0.324108 BFGS: 257 16:00:19 -214.927834 0.417391 BFGS: 258 16:00:20 -214.932301 0.511584 BFGS: 259 16:00:20 -214.936101 0.601596 BFGS: 260 16:00:20 -214.939959 0.650683 BFGS: 261 16:00:20 -214.942577 0.656318 BFGS: 262 16:00:20 -214.944922 0.589538 BFGS: 263 16:00:20 -214.947427 0.557459 BFGS: 264 16:00:20 -214.951399 0.488980 BFGS: 265 16:00:21 -214.955155 0.491845 BFGS: 266 16:00:21 -214.957348 0.521899 BFGS: 267 16:00:21 -214.959416 0.567212 BFGS: 268 16:00:21 -214.962284 0.609894 BFGS: 269 16:00:21 -214.966059 0.612649 BFGS: 270 16:00:21 -214.970598 0.558346 BFGS: 271 16:00:21 -214.974623 0.469106 BFGS: 272 16:00:22 -214.977942 0.399174 BFGS: 273 16:00:22 -214.980675 0.380484 BFGS: 274 16:00:22 -214.983324 0.404681 BFGS: 275 16:00:22 -214.986333 0.450155 BFGS: 276 16:00:22 -214.990087 0.487595 BFGS: 277 16:00:22 -214.994407 0.485767 BFGS: 278 16:00:22 -214.997995 0.413322 BFGS: 279 16:00:23 -215.000276 0.320279 BFGS: 280 16:00:23 -215.002080 0.231222 BFGS: 281 16:00:23 -215.004123 0.166287 BFGS: 282 16:00:23 -215.006312 0.144948 BFGS: 283 16:00:23 -215.008397 0.191928 BFGS: 284 16:00:23 -215.010261 0.253097 BFGS: 285 16:00:23 -215.012087 0.329818 BFGS: 286 16:00:24 -215.014155 0.364608 BFGS: 287 16:00:24 -215.016556 0.372535 BFGS: 288 16:00:24 -215.019146 0.305012 BFGS: 289 16:00:24 -215.022158 0.210402 BFGS: 290 16:00:24 -215.025890 0.152821 BFGS: 291 16:00:24 -215.029577 0.132366 BFGS: 292 16:00:24 -215.032668 0.129011 BFGS: 293 16:00:24 -215.034981 0.093665 BFGS: 294 16:00:25 -215.036892 0.101791 BFGS: 295 16:00:25 -215.038916 0.104769 BFGS: 296 16:00:25 -215.041095 0.119998 BFGS: 297 16:00:25 -215.043158 0.107136 BFGS: 298 16:00:25 -215.045173 0.125868 BFGS: 299 16:00:25 -215.047199 0.157404 BFGS: 300 16:00:25 -215.049325 0.150098 BFGS: 301 16:00:25 -215.051627 0.117743 BFGS: 302 16:00:26 -215.053937 0.138296 BFGS: 303 16:00:26 -215.056108 0.126787 BFGS: 304 16:00:26 -215.057872 0.106976 BFGS: 305 16:00:26 -215.058915 0.066447 BFGS: 306 16:00:26 -215.059386 0.035360 BFGS: 307 16:00:26 -215.059582 0.027811 BFGS: 308 16:00:26 -215.059683 0.018432 BFGS: 309 16:00:26 -215.059747 0.018378 BFGS: 310 16:00:27 -215.059801 0.013407 BFGS: 311 16:00:27 -215.059865 0.022070 BFGS: 312 16:00:27 -215.059948 0.025356 BFGS: 313 16:00:27 -215.060035 0.021204 BFGS: 314 16:00:27 -215.060098 0.016786 BFGS: 315 16:00:27 -215.060126 0.008166 BFGS: 316 16:00:27 -215.060137 0.006518 BFGS: 317 16:00:28 -215.060143 0.005890 BFGS: 318 16:00:28 -215.060149 0.004952 BFGS: 319 16:00:28 -215.060153 0.003851 BFGS: 320 16:00:28 -215.060156 0.003736 BFGS: 321 16:00:28 -215.060158 0.002284 BFGS: 322 16:00:28 -215.060158 0.001059 BFGS: 323 16:00:28 -215.060158 0.000609 BFGS: 324 16:00:29 -215.060158 0.000590 BFGS: 325 16:00:29 -215.060159 0.000604 BFGS: 326 16:00:29 -215.060159 0.000756 BFGS: 327 16:00:29 -215.060159 0.000839 BFGS: 328 16:00:29 -215.060159 0.000760 BFGS: 329 16:00:29 -215.060159 0.000512 BFGS: 330 16:00:29 -215.060159 0.000278 BFGS: 331 16:00:29 -215.060159 0.000115 BFGS: 332 16:00:30 -215.060159 0.000080 BFGS: 333 16:00:30 -215.060159 0.000063 BFGS: 334 16:00:30 -215.060159 0.000044 BFGS: 335 16:00:30 -215.060159 0.000036 BFGS: 336 16:00:30 -215.060159 0.000028 BFGS: 337 16:00:30 -215.060159 0.000029 BFGS: 338 16:00:31 -215.060159 0.000018 BFGS: 339 16:00:31 -215.060159 0.000006 BFGS: 340 16:00:31 -215.060159 0.000003 BFGS: 341 16:00:31 -215.060159 0.000001 BFGS: 342 16:00:31 -215.060159 0.000000 BFGS: 343 16:00:31 -215.060159 0.000000 BFGS: 344 16:00:31 -215.060159 0.000000 BFGS: 345 16:00:32 -215.060159 0.000000 BFGS: 346 16:00:32 -215.060159 0.000000 BFGS: 347 16:00:32 -215.060159 0.000000 BFGS: 348 16:00:32 -215.060159 0.000000 Minimization converged after 348 steps. Maximum force component: 8.119715060422451e-09 eV/Angstrom Maximum stress component: 1.2828155264125216e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.20229166 0.04652556 0.60850363] [0.98116461 0.28088481 0.81639847] [0.09115956 0.71538435 0.16190903] [0.63900707 0.27562551 0.50597286] [0.4333171 0.72064366 0.47233464] [0.89708329 0.61045443 0.65499149] [0.17524088 0.38581474 0.32331601] [0.56960459 0.08471047 0.83569285] [0.50271958 0.9115587 0.14261465] [0.36397077 0.28327175 0.04839922] [0.7083534 0.71299742 0.92990828] [0.76876137 0.85662096 0.6654688 ] [0.3035628 0.13964821 0.3128387 ] [0.34567529 0.51756682 0.85069511] [0.72664888 0.47870235 0.12761239] [0.87003251 0.94974361 0.36980387] [0.38331377 0.98747159 0.30551337] [0.6890104 0.00879757 0.67279413] [0.18290214 0.26971222 0.42409601] [0.88942203 0.72655695 0.55421149] [0.59921831 0.75864092 0.10253496] [0.47310585 0.23762825 0.87577255] [0.82773316 0.58052948 0.8236167 ] [0.24459101 0.41573968 0.1546908 ]] cellpar = Cell([[2.8727791129570184, 0.037510250293244125, 0.0040137361760500334], [1.2989117111515782, 10.608149449744493, -0.5628903169378985], [1.4298004146169163, -0.4580757445272704, 9.174307648345753]]) forces = [[-1.89452903e-09 -6.55952023e-11 5.04148790e-09] [-2.66003028e-09 2.11806048e-09 6.50168569e-09] [-3.81928181e-10 -1.11873628e-09 6.14886916e-09] [-2.18300734e-09 -3.11200383e-09 -2.37100759e-10] [-1.47432639e-10 -2.88151689e-09 7.25797493e-10] [ 1.62516732e-09 7.10910103e-09 -4.15556444e-09] [ 5.46724887e-09 -7.47366396e-10 3.14447209e-09] [ 4.47278115e-09 -4.32547645e-09 -5.69593559e-09] [ 1.09954993e-09 2.94138521e-09 1.71077301e-09] [ 4.46337641e-09 2.15911044e-09 -5.35641286e-09] [ 5.14091699e-10 2.59375922e-09 -6.04192822e-09] [ 3.02388450e-09 2.13891958e-09 -7.82525868e-10] [ 2.25671786e-09 3.63694927e-09 4.42396279e-10] [-7.46381631e-10 -4.67481168e-09 7.93107941e-09] [-2.16115899e-09 -5.02591516e-10 -9.95337162e-10] [-9.25434072e-10 -4.79884612e-09 -1.09927574e-09] [-1.11978469e-09 1.96149400e-09 6.19107217e-10] [-2.33431326e-09 3.01548901e-10 1.35777835e-09] [-1.95431295e-09 1.31192984e-09 1.04838111e-09] [-1.04241716e-09 5.28154727e-09 1.08062897e-09] [-7.76929698e-10 -7.57116130e-10 1.66462687e-10] [-2.59176481e-09 -1.81842990e-09 -1.82738112e-09] [ 1.12245808e-11 -8.11971506e-09 -6.45887696e-09] [-2.01460894e-09 1.36838872e-09 -3.26858598e-09]] stress = [-1.28281553e-10 -3.03309486e-11 -3.61400382e-11 4.39300453e-11 2.69083150e-12 3.61773077e-11] energy per atom = -8.960839961027386 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_aP24_1_16a_8a, while relaxed is A2B_mC48_12_8i_4i. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.