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 16:03:13 -211.595754 2.885957 BFGS: 1 16:03:13 -212.391259 1.136328 BFGS: 2 16:03:13 -212.582094 0.542560 BFGS: 3 16:03:13 -212.615843 0.434711 BFGS: 4 16:03:13 -212.637065 0.379864 BFGS: 5 16:03:13 -212.686911 0.526800 BFGS: 6 16:03:13 -212.736974 0.616341 BFGS: 7 16:03:13 -212.785449 0.618621 BFGS: 8 16:03:13 -212.830296 0.545587 BFGS: 9 16:03:13 -212.870205 0.444750 BFGS: 10 16:03:13 -212.905827 0.464210 BFGS: 11 16:03:13 -212.938857 0.479193 BFGS: 12 16:03:13 -212.970834 0.483296 BFGS: 13 16:03:13 -213.002745 0.475463 BFGS: 14 16:03:13 -213.034671 0.457057 BFGS: 15 16:03:13 -213.066805 0.432021 BFGS: 16 16:03:13 -213.098962 0.407898 BFGS: 17 16:03:13 -213.130950 0.421376 BFGS: 18 16:03:13 -213.162455 0.445253 BFGS: 19 16:03:13 -213.193055 0.455045 BFGS: 20 16:03:13 -213.222711 0.452172 BFGS: 21 16:03:13 -213.251403 0.437670 BFGS: 22 16:03:13 -213.279068 0.413570 BFGS: 23 16:03:13 -213.305669 0.382297 BFGS: 24 16:03:13 -213.331445 0.346723 BFGS: 25 16:03:13 -213.356476 0.310463 BFGS: 26 16:03:13 -213.381011 0.276729 BFGS: 27 16:03:14 -213.405744 0.282640 BFGS: 28 16:03:14 -213.430121 0.317991 BFGS: 29 16:03:14 -213.454649 0.354058 BFGS: 30 16:03:14 -213.479583 0.375996 BFGS: 31 16:03:14 -213.504867 0.381234 BFGS: 32 16:03:14 -213.529590 0.368313 BFGS: 33 16:03:14 -213.553251 0.355134 BFGS: 34 16:03:14 -213.575906 0.348041 BFGS: 35 16:03:14 -213.596936 0.307216 BFGS: 36 16:03:14 -213.613846 0.217610 BFGS: 37 16:03:14 -213.622622 0.206702 BFGS: 38 16:03:14 -213.632227 0.141528 BFGS: 39 16:03:14 -213.636688 0.139023 BFGS: 40 16:03:14 -213.641369 0.182252 BFGS: 41 16:03:14 -213.646099 0.199336 BFGS: 42 16:03:14 -213.651392 0.175232 BFGS: 43 16:03:14 -213.656351 0.131380 BFGS: 44 16:03:14 -213.660748 0.121805 BFGS: 45 16:03:14 -213.664082 0.111387 BFGS: 46 16:03:14 -213.666581 0.079060 BFGS: 47 16:03:14 -213.668396 0.070815 BFGS: 48 16:03:14 -213.669699 0.062936 BFGS: 49 16:03:14 -213.670694 0.048968 BFGS: 50 16:03:14 -213.671531 0.039718 BFGS: 51 16:03:14 -213.672205 0.037551 BFGS: 52 16:03:14 -213.672648 0.036148 BFGS: 53 16:03:14 -213.672916 0.035552 BFGS: 54 16:03:14 -213.673162 0.034983 BFGS: 55 16:03:14 -213.673496 0.033604 BFGS: 56 16:03:14 -213.673926 0.032540 BFGS: 57 16:03:14 -213.674367 0.042634 BFGS: 58 16:03:14 -213.674728 0.042927 BFGS: 59 16:03:14 -213.675027 0.033995 BFGS: 60 16:03:14 -213.675314 0.032194 BFGS: 61 16:03:14 -213.675610 0.034872 BFGS: 62 16:03:14 -213.675875 0.028023 BFGS: 63 16:03:14 -213.676091 0.024186 BFGS: 64 16:03:14 -213.676253 0.022428 BFGS: 65 16:03:14 -213.676365 0.019395 BFGS: 66 16:03:14 -213.676447 0.019438 BFGS: 67 16:03:14 -213.676511 0.016343 BFGS: 68 16:03:14 -213.676565 0.012877 BFGS: 69 16:03:14 -213.676606 0.012789 BFGS: 70 16:03:14 -213.676634 0.012546 BFGS: 71 16:03:14 -213.676655 0.010136 BFGS: 72 16:03:14 -213.676675 0.008801 BFGS: 73 16:03:14 -213.676695 0.008221 BFGS: 74 16:03:14 -213.676714 0.010872 BFGS: 75 16:03:14 -213.676732 0.011393 BFGS: 76 16:03:15 -213.676750 0.009311 BFGS: 77 16:03:15 -213.676764 0.006455 BFGS: 78 16:03:15 -213.676773 0.005543 BFGS: 79 16:03:15 -213.676778 0.003925 BFGS: 80 16:03:15 -213.676781 0.002863 BFGS: 81 16:03:15 -213.676784 0.002753 BFGS: 82 16:03:15 -213.676786 0.003388 BFGS: 83 16:03:15 -213.676789 0.003665 BFGS: 84 16:03:15 -213.676792 0.003047 BFGS: 85 16:03:15 -213.676795 0.002863 BFGS: 86 16:03:15 -213.676797 0.003252 BFGS: 87 16:03:15 -213.676799 0.003401 BFGS: 88 16:03:15 -213.676802 0.003129 BFGS: 89 16:03:15 -213.676806 0.003819 BFGS: 90 16:03:15 -213.676812 0.004279 BFGS: 91 16:03:15 -213.676816 0.003820 BFGS: 92 16:03:15 -213.676819 0.002660 BFGS: 93 16:03:15 -213.676820 0.002753 BFGS: 94 16:03:15 -213.676823 0.002955 BFGS: 95 16:03:15 -213.676826 0.004509 BFGS: 96 16:03:15 -213.676830 0.005395 BFGS: 97 16:03:15 -213.676836 0.006606 BFGS: 98 16:03:15 -213.676844 0.006304 BFGS: 99 16:03:15 -213.676851 0.005699 BFGS: 100 16:03:15 -213.676856 0.004470 BFGS: 101 16:03:15 -213.676861 0.004703 BFGS: 102 16:03:15 -213.676866 0.004778 BFGS: 103 16:03:15 -213.676872 0.005053 BFGS: 104 16:03:15 -213.676879 0.004830 BFGS: 105 16:03:15 -213.676886 0.005188 BFGS: 106 16:03:15 -213.676891 0.004551 BFGS: 107 16:03:15 -213.676896 0.004156 BFGS: 108 16:03:15 -213.676899 0.004120 BFGS: 109 16:03:15 -213.676902 0.003794 BFGS: 110 16:03:15 -213.676905 0.003512 BFGS: 111 16:03:15 -213.676910 0.004459 BFGS: 112 16:03:15 -213.676918 0.005295 BFGS: 113 16:03:15 -213.676926 0.005167 BFGS: 114 16:03:15 -213.676931 0.003528 BFGS: 115 16:03:15 -213.676933 0.002551 BFGS: 116 16:03:15 -213.676934 0.001934 BFGS: 117 16:03:15 -213.676935 0.002503 BFGS: 118 16:03:16 -213.676936 0.002746 BFGS: 119 16:03:16 -213.676937 0.002158 BFGS: 120 16:03:16 -213.676938 0.001696 BFGS: 121 16:03:16 -213.676938 0.001647 BFGS: 122 16:03:16 -213.676939 0.001764 BFGS: 123 16:03:16 -213.676940 0.001818 BFGS: 124 16:03:16 -213.676940 0.002006 BFGS: 125 16:03:16 -213.676941 0.001555 BFGS: 126 16:03:16 -213.676942 0.001908 BFGS: 127 16:03:16 -213.676943 0.001802 BFGS: 128 16:03:16 -213.676943 0.001864 BFGS: 129 16:03:16 -213.676944 0.002094 BFGS: 130 16:03:16 -213.676945 0.001628 BFGS: 131 16:03:16 -213.676945 0.001610 BFGS: 132 16:03:16 -213.676946 0.001831 BFGS: 133 16:03:16 -213.676947 0.001983 BFGS: 134 16:03:16 -213.676948 0.003183 BFGS: 135 16:03:16 -213.676950 0.004244 BFGS: 136 16:03:16 -213.676952 0.004576 BFGS: 137 16:03:16 -213.676955 0.003661 BFGS: 138 16:03:16 -213.676956 0.001951 BFGS: 139 16:03:16 -213.676957 0.001823 BFGS: 140 16:03:16 -213.676958 0.001883 BFGS: 141 16:03:16 -213.676959 0.002589 BFGS: 142 16:03:16 -213.676960 0.003261 BFGS: 143 16:03:16 -213.676962 0.003551 BFGS: 144 16:03:16 -213.676965 0.005124 BFGS: 145 16:03:16 -213.676969 0.005668 BFGS: 146 16:03:16 -213.676974 0.004509 BFGS: 147 16:03:16 -213.676978 0.004030 BFGS: 148 16:03:16 -213.676983 0.007071 BFGS: 149 16:03:16 -213.676992 0.011052 BFGS: 150 16:03:16 -213.677022 0.019703 BFGS: 151 16:03:16 -213.677160 0.034359 BFGS: 152 16:03:16 -213.677814 0.044474 BFGS: 153 16:03:16 -213.678979 0.058900 BFGS: 154 16:03:16 -213.680052 0.082527 BFGS: 155 16:03:16 -213.680853 0.112096 BFGS: 156 16:03:16 -213.681601 0.128154 BFGS: 157 16:03:16 -213.682664 0.140608 BFGS: 158 16:03:17 -213.684126 0.139311 BFGS: 159 16:03:17 -213.686418 0.144828 BFGS: 160 16:03:17 -213.689155 0.138228 BFGS: 161 16:03:17 -213.692611 0.143474 BFGS: 162 16:03:17 -213.696630 0.138842 BFGS: 163 16:03:17 -213.701246 0.144282 BFGS: 164 16:03:17 -213.706025 0.134087 BFGS: 165 16:03:17 -213.710109 0.121797 BFGS: 166 16:03:17 -213.713711 0.124142 BFGS: 167 16:03:17 -213.718108 0.132980 BFGS: 168 16:03:17 -213.721732 0.134813 BFGS: 169 16:03:17 -213.725268 0.143438 BFGS: 170 16:03:17 -213.729293 0.142667 BFGS: 171 16:03:17 -213.733066 0.153042 BFGS: 172 16:03:17 -213.738096 0.146412 BFGS: 173 16:03:17 -213.743060 0.140472 BFGS: 174 16:03:17 -213.748015 0.163026 BFGS: 175 16:03:17 -213.753009 0.188505 BFGS: 176 16:03:17 -213.758107 0.212891 BFGS: 177 16:03:17 -213.763253 0.236595 BFGS: 178 16:03:17 -213.768436 0.258713 BFGS: 179 16:03:17 -213.773671 0.283023 BFGS: 180 16:03:17 -213.778962 0.305826 BFGS: 181 16:03:17 -213.784296 0.326205 BFGS: 182 16:03:17 -213.789701 0.344950 BFGS: 183 16:03:17 -213.795151 0.361066 BFGS: 184 16:03:17 -213.800704 0.375409 BFGS: 185 16:03:17 -213.806342 0.385840 BFGS: 186 16:03:17 -213.812332 0.395150 BFGS: 187 16:03:17 -213.818822 0.399529 BFGS: 188 16:03:17 -213.825976 0.408729 BFGS: 189 16:03:17 -213.833801 0.407338 BFGS: 190 16:03:17 -213.842358 0.418926 BFGS: 191 16:03:17 -213.851566 0.401788 BFGS: 192 16:03:17 -213.861543 0.493617 BFGS: 193 16:03:17 -213.871927 0.532820 BFGS: 194 16:03:17 -213.884305 0.518465 BFGS: 195 16:03:17 -213.897794 0.502991 BFGS: 196 16:03:17 -213.912368 0.486734 BFGS: 197 16:03:17 -213.927883 0.468259 BFGS: 198 16:03:17 -213.944229 0.448685 BFGS: 199 16:03:17 -213.961312 0.426707 BFGS: 200 16:03:17 -213.979152 0.401977 BFGS: 201 16:03:17 -213.997559 0.374671 BFGS: 202 16:03:18 -214.017045 0.344474 BFGS: 203 16:03:18 -214.036812 0.316717 BFGS: 204 16:03:18 -214.057076 0.287515 BFGS: 205 16:03:18 -214.077238 0.260282 BFGS: 206 16:03:18 -214.097732 0.231483 BFGS: 207 16:03:18 -214.117951 0.215809 BFGS: 208 16:03:18 -214.138429 0.222692 BFGS: 209 16:03:18 -214.158738 0.228931 BFGS: 210 16:03:18 -214.179394 0.237283 BFGS: 211 16:03:18 -214.199922 0.242683 BFGS: 212 16:03:18 -214.220596 0.250078 BFGS: 213 16:03:18 -214.241132 0.251458 BFGS: 214 16:03:18 -214.261541 0.261497 BFGS: 215 16:03:18 -214.281902 0.279118 BFGS: 216 16:03:18 -214.301868 0.306072 BFGS: 217 16:03:18 -214.322023 0.341060 BFGS: 218 16:03:18 -214.341424 0.364409 BFGS: 219 16:03:18 -214.361225 0.400228 BFGS: 220 16:03:18 -214.380330 0.420393 BFGS: 221 16:03:18 -214.399706 0.453111 BFGS: 222 16:03:18 -214.418451 0.483693 BFGS: 223 16:03:18 -214.437626 0.515743 BFGS: 224 16:03:18 -214.456244 0.543621 BFGS: 225 16:03:18 -214.475305 0.572008 BFGS: 226 16:03:18 -214.493738 0.598061 BFGS: 227 16:03:18 -214.512496 0.623153 BFGS: 228 16:03:18 -214.530529 0.645922 BFGS: 229 16:03:18 -214.548896 0.667236 BFGS: 230 16:03:18 -214.566745 0.685745 BFGS: 231 16:03:18 -214.584911 0.692953 BFGS: 232 16:03:18 -214.602508 0.698467 BFGS: 233 16:03:18 -214.620623 0.688465 BFGS: 234 16:03:18 -214.638129 0.679592 BFGS: 235 16:03:18 -214.655766 0.662378 BFGS: 236 16:03:18 -214.673751 0.640374 BFGS: 237 16:03:18 -214.692352 0.602543 BFGS: 238 16:03:18 -214.711843 0.554005 BFGS: 239 16:03:18 -214.731616 0.492415 BFGS: 240 16:03:18 -214.750865 0.446267 BFGS: 241 16:03:18 -214.768300 0.377141 BFGS: 242 16:03:18 -214.785218 0.326633 BFGS: 243 16:03:18 -214.802499 0.291466 BFGS: 244 16:03:18 -214.819875 0.293653 BFGS: 245 16:03:18 -214.839212 0.354809 BFGS: 246 16:03:19 -214.854752 0.556485 BFGS: 247 16:03:19 -214.863494 0.564533 BFGS: 248 16:03:19 -214.871245 0.616467 BFGS: 249 16:03:19 -214.877402 0.625315 BFGS: 250 16:03:19 -214.883013 0.589689 BFGS: 251 16:03:19 -214.887668 0.562759 BFGS: 252 16:03:19 -214.891418 0.472674 BFGS: 253 16:03:19 -214.898303 0.407017 BFGS: 254 16:03:19 -214.908151 0.281391 BFGS: 255 16:03:19 -214.914999 0.293146 BFGS: 256 16:03:19 -214.921691 0.323930 BFGS: 257 16:03:19 -214.927869 0.417117 BFGS: 258 16:03:19 -214.932342 0.511335 BFGS: 259 16:03:19 -214.936144 0.601322 BFGS: 260 16:03:19 -214.940008 0.650552 BFGS: 261 16:03:19 -214.942630 0.656200 BFGS: 262 16:03:19 -214.944980 0.589476 BFGS: 263 16:03:19 -214.947487 0.557432 BFGS: 264 16:03:19 -214.951461 0.488850 BFGS: 265 16:03:19 -214.955228 0.491533 BFGS: 266 16:03:19 -214.957427 0.521680 BFGS: 267 16:03:19 -214.959498 0.566721 BFGS: 268 16:03:19 -214.962372 0.609454 BFGS: 269 16:03:19 -214.966151 0.612294 BFGS: 270 16:03:19 -214.970698 0.557991 BFGS: 271 16:03:19 -214.974730 0.468750 BFGS: 272 16:03:19 -214.978053 0.398639 BFGS: 273 16:03:19 -214.980788 0.379961 BFGS: 274 16:03:19 -214.983441 0.404258 BFGS: 275 16:03:19 -214.986450 0.449525 BFGS: 276 16:03:19 -214.990203 0.486765 BFGS: 277 16:03:19 -214.994527 0.485069 BFGS: 278 16:03:19 -214.998112 0.412575 BFGS: 279 16:03:19 -215.000395 0.319755 BFGS: 280 16:03:19 -215.002198 0.230509 BFGS: 281 16:03:19 -215.004239 0.165981 BFGS: 282 16:03:19 -215.006428 0.144052 BFGS: 283 16:03:19 -215.008514 0.191882 BFGS: 284 16:03:19 -215.010380 0.252324 BFGS: 285 16:03:19 -215.012201 0.329782 BFGS: 286 16:03:19 -215.014270 0.364313 BFGS: 287 16:03:19 -215.016671 0.371881 BFGS: 288 16:03:19 -215.019264 0.305177 BFGS: 289 16:03:19 -215.022283 0.208918 BFGS: 290 16:03:19 -215.026018 0.152538 BFGS: 291 16:03:20 -215.029696 0.132545 BFGS: 292 16:03:20 -215.032789 0.128686 BFGS: 293 16:03:20 -215.035094 0.093500 BFGS: 294 16:03:20 -215.036998 0.101454 BFGS: 295 16:03:20 -215.039015 0.104668 BFGS: 296 16:03:20 -215.041185 0.119716 BFGS: 297 16:03:20 -215.043241 0.106906 BFGS: 298 16:03:20 -215.045250 0.125525 BFGS: 299 16:03:20 -215.047267 0.156924 BFGS: 300 16:03:20 -215.049382 0.149573 BFGS: 301 16:03:20 -215.051674 0.117689 BFGS: 302 16:03:20 -215.053972 0.137552 BFGS: 303 16:03:20 -215.056133 0.126642 BFGS: 304 16:03:20 -215.057885 0.106160 BFGS: 305 16:03:20 -215.058923 0.066561 BFGS: 306 16:03:20 -215.059390 0.035342 BFGS: 307 16:03:20 -215.059585 0.027740 BFGS: 308 16:03:20 -215.059686 0.018316 BFGS: 309 16:03:20 -215.059750 0.018328 BFGS: 310 16:03:20 -215.059803 0.013308 BFGS: 311 16:03:20 -215.059867 0.022006 BFGS: 312 16:03:20 -215.059949 0.025243 BFGS: 313 16:03:20 -215.060036 0.021174 BFGS: 314 16:03:20 -215.060098 0.016767 BFGS: 315 16:03:20 -215.060126 0.008130 BFGS: 316 16:03:20 -215.060137 0.006507 BFGS: 317 16:03:20 -215.060143 0.005873 BFGS: 318 16:03:20 -215.060149 0.004932 BFGS: 319 16:03:20 -215.060153 0.003835 BFGS: 320 16:03:20 -215.060156 0.003730 BFGS: 321 16:03:20 -215.060158 0.002280 BFGS: 322 16:03:20 -215.060158 0.001054 BFGS: 323 16:03:20 -215.060158 0.000607 BFGS: 324 16:03:20 -215.060158 0.000589 BFGS: 325 16:03:20 -215.060159 0.000601 BFGS: 326 16:03:20 -215.060159 0.000753 BFGS: 327 16:03:20 -215.060159 0.000836 BFGS: 328 16:03:20 -215.060159 0.000757 BFGS: 329 16:03:20 -215.060159 0.000511 BFGS: 330 16:03:20 -215.060159 0.000277 BFGS: 331 16:03:20 -215.060159 0.000114 BFGS: 332 16:03:20 -215.060159 0.000080 BFGS: 333 16:03:20 -215.060159 0.000063 BFGS: 334 16:03:21 -215.060159 0.000044 BFGS: 335 16:03:21 -215.060159 0.000036 BFGS: 336 16:03:21 -215.060159 0.000028 BFGS: 337 16:03:21 -215.060159 0.000028 BFGS: 338 16:03:21 -215.060159 0.000018 BFGS: 339 16:03:21 -215.060159 0.000006 BFGS: 340 16:03:21 -215.060159 0.000002 BFGS: 341 16:03:21 -215.060159 0.000001 BFGS: 342 16:03:21 -215.060159 0.000000 BFGS: 343 16:03:21 -215.060159 0.000000 BFGS: 344 16:03:21 -215.060159 0.000000 BFGS: 345 16:03:21 -215.060159 0.000000 BFGS: 346 16:03:21 -215.060159 0.000000 BFGS: 347 16:03:21 -215.060159 0.000000 BFGS: 348 16:03:21 -215.060159 0.000000 Minimization converged after 348 steps. Maximum force component: 8.1096298246474e-09 eV/Angstrom Maximum stress component: 1.280595930466229e-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([[2.8727790833661646, 0.03751167147647296, 0.004021625868164014], [1.2989080003701254, 10.608150314960458, -0.5628825740595541], [1.4297754927329744, -0.458078653405855, 9.174311387102884]]) forces = [[-1.89100576e-09 -7.48426269e-11 5.02902911e-09] [-2.66310362e-09 2.12549323e-09 6.47037163e-09] [-3.85598420e-10 -1.11643538e-09 6.12348794e-09] [-2.18179368e-09 -3.10693488e-09 -2.35776533e-10] [-1.51988409e-10 -2.87387195e-09 7.17726681e-10] [ 1.62813337e-09 7.08133346e-09 -4.16354823e-09] [ 5.47229341e-09 -7.51754354e-10 3.12907003e-09] [ 4.47862262e-09 -4.32397923e-09 -5.69167017e-09] [ 1.10328230e-09 2.93168035e-09 1.69417448e-09] [ 4.47095423e-09 2.14762786e-09 -5.32336820e-09] [ 5.12629777e-10 2.60019601e-09 -5.99754079e-09] [ 3.02843018e-09 2.14259167e-09 -7.88716487e-10] [ 2.26174105e-09 3.61502497e-09 4.30216967e-10] [-7.23301859e-10 -4.65848673e-09 7.91010548e-09] [-2.17535040e-09 -4.99238018e-10 -1.00072151e-09] [-9.32321701e-10 -4.77774623e-09 -1.08769704e-09] [-1.11290276e-09 1.96206001e-09 6.30823983e-10] [-2.34489041e-09 2.89433305e-10 1.35436273e-09] [-1.96086786e-09 1.32206031e-09 1.06210032e-09] [-1.04163028e-09 5.26762665e-09 1.09171623e-09] [-7.75934029e-10 -7.63481407e-10 1.60938171e-10] [-2.59384871e-09 -1.81304557e-09 -1.82068609e-09] [-1.38865620e-11 -8.10962982e-09 -6.43988493e-09] [-2.00766004e-09 1.38432831e-09 -3.25452566e-09]] stress = [-1.28059593e-10 -3.05975288e-11 -3.62670833e-11 4.37113568e-11 2.57472969e-12 3.61865551e-11] energy per atom = -8.960839961027405 =============================================== 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.