element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP36_177_jk2l_n Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.865', '0.3025651', '0.70410438', '0.59847704', '0.55929149', '0.77813309', '0.094857259', '0.66576469', '0.84538633'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.70410438 0. 0. ] [0.59847704 0. 0.5 ] [0.55929149 0.44070851 0. ] [0.77813309 0.22186691 0. ] [0.09485726 0.66576469 0.84538633]] spacegroup = 177 cell = [[12.865, 0, 0], [-6.4325, 11.141416819687, 0], [0, 0, 3.8925]] ========================================= Step Time Energy fmax BFGS: 0 16:33:41 -227.376203 2.155452 BFGS: 1 16:33:42 -228.344727 1.243406 BFGS: 2 16:33:42 -228.699021 1.432531 BFGS: 3 16:33:42 -228.783301 1.469226 BFGS: 4 16:33:42 -228.926240 1.483737 BFGS: 5 16:33:42 -229.055412 1.483755 BFGS: 6 16:33:42 -229.176357 1.479609 BFGS: 7 16:33:42 -229.291932 1.474772 BFGS: 8 16:33:42 -229.403873 1.470484 BFGS: 9 16:33:42 -229.513294 1.467145 BFGS: 10 16:33:42 -229.620932 1.464831 BFGS: 11 16:33:42 -229.727282 1.463496 BFGS: 12 16:33:42 -229.832677 1.461998 BFGS: 13 16:33:42 -229.937142 1.457391 BFGS: 14 16:33:42 -230.040911 1.453280 BFGS: 15 16:33:43 -230.144060 1.449798 BFGS: 16 16:33:43 -230.246538 1.446734 BFGS: 17 16:33:43 -230.348419 1.443852 BFGS: 18 16:33:43 -230.449769 1.443051 BFGS: 19 16:33:43 -230.550708 1.443811 BFGS: 20 16:33:43 -230.651317 1.445081 BFGS: 21 16:33:43 -230.751673 1.446696 BFGS: 22 16:33:43 -230.851820 1.448653 BFGS: 23 16:33:43 -230.951803 1.450944 BFGS: 24 16:33:43 -231.051664 1.453554 BFGS: 25 16:33:43 -231.151442 1.456465 BFGS: 26 16:33:43 -231.251173 1.459659 BFGS: 27 16:33:43 -231.350893 1.463116 BFGS: 28 16:33:43 -231.450662 1.466865 BFGS: 29 16:33:43 -231.550534 1.470698 BFGS: 30 16:33:43 -231.650682 1.474517 BFGS: 31 16:33:43 -231.751146 1.478384 BFGS: 32 16:33:43 -231.851948 1.482307 BFGS: 33 16:33:43 -231.953107 1.486275 BFGS: 34 16:33:44 -232.054644 1.490280 BFGS: 35 16:33:44 -232.156579 1.494309 BFGS: 36 16:33:44 -232.258931 1.498345 BFGS: 37 16:33:44 -232.361719 1.502374 BFGS: 38 16:33:44 -232.464960 1.506319 BFGS: 39 16:33:44 -232.568618 1.509317 BFGS: 40 16:33:44 -232.672586 1.512504 BFGS: 41 16:33:44 -232.776914 1.515743 BFGS: 42 16:33:44 -232.881629 1.518959 BFGS: 43 16:33:44 -232.986749 1.522107 BFGS: 44 16:33:44 -233.092284 1.525166 BFGS: 45 16:33:44 -233.198236 1.527424 BFGS: 46 16:33:45 -233.304582 1.529200 BFGS: 47 16:33:45 -233.411287 1.529793 BFGS: 48 16:33:45 -233.518218 1.529893 BFGS: 49 16:33:45 -233.625368 1.529964 BFGS: 50 16:33:45 -233.732748 1.529946 BFGS: 51 16:33:45 -233.840365 1.529850 BFGS: 52 16:33:45 -233.948257 1.529744 BFGS: 53 16:33:45 -234.056460 1.529446 BFGS: 54 16:33:45 -234.164972 1.528941 BFGS: 55 16:33:45 -234.273790 1.528216 BFGS: 56 16:33:45 -234.382910 1.527259 BFGS: 57 16:33:45 -234.492325 1.526058 BFGS: 58 16:33:46 -234.602029 1.524599 BFGS: 59 16:33:46 -234.712016 1.522870 BFGS: 60 16:33:46 -234.822272 1.520511 BFGS: 61 16:33:46 -234.932605 1.516327 BFGS: 62 16:33:46 -235.042404 1.512720 BFGS: 63 16:33:46 -235.152224 1.508648 BFGS: 64 16:33:46 -235.261953 1.504225 BFGS: 65 16:33:47 -235.371590 1.498693 BFGS: 66 16:33:47 -235.480971 1.491152 BFGS: 67 16:33:47 -235.590106 1.482857 BFGS: 68 16:33:47 -235.698808 1.473426 BFGS: 69 16:33:47 -235.806948 1.462523 BFGS: 70 16:33:48 -235.914463 1.451135 BFGS: 71 16:33:48 -236.021287 1.439271 BFGS: 72 16:33:48 -236.127385 1.426908 BFGS: 73 16:33:49 -236.232706 1.414587 BFGS: 74 16:33:49 -236.337226 1.401865 BFGS: 75 16:33:49 -236.440853 1.388625 BFGS: 76 16:33:49 -236.543534 1.374850 BFGS: 77 16:33:49 -236.645218 1.360608 BFGS: 78 16:33:49 -236.745887 1.346120 BFGS: 79 16:33:49 -236.845512 1.331081 BFGS: 80 16:33:49 -236.944017 1.315466 BFGS: 81 16:33:49 -237.041315 1.299281 BFGS: 82 16:33:49 -237.137335 1.282538 BFGS: 83 16:33:49 -237.232002 1.265252 BFGS: 84 16:33:49 -237.325244 1.247451 BFGS: 85 16:33:49 -237.416988 1.229169 BFGS: 86 16:33:49 -237.507164 1.210447 BFGS: 87 16:33:49 -237.595706 1.191336 BFGS: 88 16:33:50 -237.682553 1.171896 BFGS: 89 16:33:50 -237.767649 1.152193 BFGS: 90 16:33:50 -237.850945 1.132302 BFGS: 91 16:33:50 -237.932448 1.112306 BFGS: 92 16:33:50 -238.012154 1.092517 BFGS: 93 16:33:50 -238.090056 1.072937 BFGS: 94 16:33:50 -238.166158 1.053582 BFGS: 95 16:33:50 -238.240461 1.034513 BFGS: 96 16:33:50 -238.312968 1.015809 BFGS: 97 16:33:50 -238.383692 0.997551 BFGS: 98 16:33:51 -238.452654 0.979825 BFGS: 99 16:33:51 -238.519884 0.962708 BFGS: 100 16:33:51 -238.585419 0.946273 BFGS: 101 16:33:51 -238.649308 0.930584 BFGS: 102 16:33:51 -238.711609 0.915937 BFGS: 103 16:33:51 -238.772377 0.902305 BFGS: 104 16:33:51 -238.831685 0.889551 BFGS: 105 16:33:51 -238.889621 0.877639 BFGS: 106 16:33:51 -238.946266 0.866515 BFGS: 107 16:33:51 -239.001708 0.856088 BFGS: 108 16:33:51 -239.056035 0.846231 BFGS: 109 16:33:51 -239.109321 0.836317 BFGS: 110 16:33:52 -239.161485 0.824552 BFGS: 111 16:33:52 -239.212658 0.812516 BFGS: 112 16:33:52 -239.262705 0.800387 BFGS: 113 16:33:52 -239.311648 0.788100 BFGS: 114 16:33:52 -239.359473 0.775668 BFGS: 115 16:33:52 -239.406167 0.763079 BFGS: 116 16:33:52 -239.451715 0.750346 BFGS: 117 16:33:52 -239.496097 0.737464 BFGS: 118 16:33:52 -239.539291 0.724443 BFGS: 119 16:33:52 -239.581273 0.711281 BFGS: 120 16:33:52 -239.622016 0.697984 BFGS: 121 16:33:52 -239.661492 0.684553 BFGS: 122 16:33:52 -239.699667 0.670992 BFGS: 123 16:33:52 -239.736509 0.657305 BFGS: 124 16:33:52 -239.771983 0.643498 BFGS: 125 16:33:53 -239.806054 0.629575 BFGS: 126 16:33:53 -239.838689 0.615545 BFGS: 127 16:33:53 -239.869917 0.603462 BFGS: 128 16:33:53 -239.900528 0.596951 BFGS: 129 16:33:53 -239.930836 0.590840 BFGS: 130 16:33:53 -239.961001 0.584681 BFGS: 131 16:33:53 -239.990982 0.578476 BFGS: 132 16:33:53 -240.020742 0.572147 BFGS: 133 16:33:53 -240.050217 0.565755 BFGS: 134 16:33:53 -240.079253 0.561349 BFGS: 135 16:33:53 -240.107614 0.557739 BFGS: 136 16:33:53 -240.135150 0.553641 BFGS: 137 16:33:53 -240.161736 0.549221 BFGS: 138 16:33:54 -240.187414 0.546733 BFGS: 139 16:33:54 -240.212635 0.546879 BFGS: 140 16:33:54 -240.237422 0.547205 BFGS: 141 16:33:54 -240.261771 0.547251 BFGS: 142 16:33:54 -240.285595 0.546992 BFGS: 143 16:33:54 -240.308830 0.546336 BFGS: 144 16:33:54 -240.331416 0.545272 BFGS: 145 16:33:54 -240.353316 0.543763 BFGS: 146 16:33:54 -240.374508 0.541806 BFGS: 147 16:33:54 -240.394995 0.539386 BFGS: 148 16:33:54 -240.414798 0.536510 BFGS: 149 16:33:54 -240.433959 0.533181 BFGS: 150 16:33:54 -240.452539 0.529412 BFGS: 151 16:33:54 -240.470613 0.528191 BFGS: 152 16:33:54 -240.488267 0.544798 BFGS: 153 16:33:54 -240.505594 0.560278 BFGS: 154 16:33:54 -240.522687 0.574619 BFGS: 155 16:33:54 -240.539640 0.587825 BFGS: 156 16:33:54 -240.556540 0.599914 BFGS: 157 16:33:55 -240.573465 0.610913 BFGS: 158 16:33:55 -240.590485 0.620849 BFGS: 159 16:33:55 -240.607669 0.629722 BFGS: 160 16:33:55 -240.625054 0.637733 BFGS: 161 16:33:55 -240.642679 0.644847 BFGS: 162 16:33:55 -240.660570 0.651135 BFGS: 163 16:33:55 -240.678751 0.656527 BFGS: 164 16:33:55 -240.697245 0.661161 BFGS: 165 16:33:55 -240.716039 0.665206 BFGS: 166 16:33:55 -240.735134 0.668627 BFGS: 167 16:33:55 -240.754525 0.671468 BFGS: 168 16:33:55 -240.774224 0.673585 BFGS: 169 16:33:55 -240.794206 0.675175 BFGS: 170 16:33:55 -240.814439 0.676328 BFGS: 171 16:33:55 -240.834912 0.677073 BFGS: 172 16:33:55 -240.855612 0.677428 BFGS: 173 16:33:55 -240.876544 0.677253 BFGS: 174 16:33:56 -240.897664 0.676830 BFGS: 175 16:33:56 -240.918952 0.676127 BFGS: 176 16:33:56 -240.940399 0.675193 BFGS: 177 16:33:56 -240.961996 0.674016 BFGS: 178 16:33:56 -240.983729 0.672619 BFGS: 179 16:33:56 -241.005589 0.670999 BFGS: 180 16:33:56 -241.027564 0.669172 BFGS: 181 16:33:56 -241.049640 0.667141 BFGS: 182 16:33:56 -241.071807 0.664917 BFGS: 183 16:33:56 -241.094053 0.662507 BFGS: 184 16:33:56 -241.116365 0.659919 BFGS: 185 16:33:56 -241.138733 0.657161 BFGS: 186 16:33:56 -241.161144 0.654241 BFGS: 187 16:33:56 -241.183587 0.651166 BFGS: 188 16:33:56 -241.206050 0.647942 BFGS: 189 16:33:56 -241.228523 0.644578 BFGS: 190 16:33:57 -241.250993 0.641080 BFGS: 191 16:33:57 -241.273451 0.637454 BFGS: 192 16:33:57 -241.295886 0.633707 BFGS: 193 16:33:57 -241.318286 0.629845 BFGS: 194 16:33:57 -241.340643 0.625873 BFGS: 195 16:33:57 -241.362945 0.621798 BFGS: 196 16:33:57 -241.385184 0.617625 BFGS: 197 16:33:57 -241.407350 0.613359 BFGS: 198 16:33:57 -241.429434 0.609006 BFGS: 199 16:33:57 -241.451427 0.604570 BFGS: 200 16:33:57 -241.473321 0.600056 BFGS: 201 16:33:57 -241.495108 0.595469 BFGS: 202 16:33:57 -241.516780 0.590813 BFGS: 203 16:33:57 -241.538330 0.586093 BFGS: 204 16:33:57 -241.559750 0.581312 BFGS: 205 16:33:57 -241.581035 0.576475 BFGS: 206 16:33:57 -241.602177 0.571585 BFGS: 207 16:33:57 -241.623171 0.566645 BFGS: 208 16:33:57 -241.644011 0.561660 BFGS: 209 16:33:57 -241.664678 0.556686 BFGS: 210 16:33:57 -241.685187 0.551293 BFGS: 211 16:33:57 -241.705770 0.544442 BFGS: 212 16:33:58 -241.726430 0.536980 BFGS: 213 16:33:58 -241.747097 0.529040 BFGS: 214 16:33:58 -241.767716 0.520662 BFGS: 215 16:33:58 -241.788233 0.511894 BFGS: 216 16:33:58 -241.808602 0.502780 BFGS: 217 16:33:58 -241.828777 0.493351 BFGS: 218 16:33:58 -241.848715 0.483638 BFGS: 219 16:33:58 -241.868378 0.473666 BFGS: 220 16:33:58 -241.887728 0.463456 BFGS: 221 16:33:58 -241.906747 0.452819 BFGS: 222 16:33:58 -241.925466 0.441128 BFGS: 223 16:33:58 -241.943758 0.429788 BFGS: 224 16:33:58 -241.961656 0.417885 BFGS: 225 16:33:58 -241.979090 0.406078 BFGS: 226 16:33:58 -241.996130 0.393496 BFGS: 227 16:33:58 -242.012739 0.380771 BFGS: 228 16:33:58 -242.028893 0.367887 BFGS: 229 16:33:58 -242.044565 0.354942 BFGS: 230 16:33:58 -242.059742 0.341878 BFGS: 231 16:33:58 -242.074404 0.328777 BFGS: 232 16:33:58 -242.088542 0.315600 BFGS: 233 16:33:58 -242.102140 0.302408 BFGS: 234 16:33:58 -242.115191 0.289172 BFGS: 235 16:33:58 -242.127686 0.275939 BFGS: 236 16:33:58 -242.139619 0.262691 BFGS: 237 16:33:58 -242.150984 0.249462 BFGS: 238 16:33:59 -242.161777 0.236241 BFGS: 239 16:33:59 -242.171995 0.223054 BFGS: 240 16:33:59 -242.181637 0.209896 BFGS: 241 16:33:59 -242.190701 0.196787 BFGS: 242 16:33:59 -242.199187 0.183724 BFGS: 243 16:33:59 -242.207095 0.170727 BFGS: 244 16:33:59 -242.214427 0.157792 BFGS: 245 16:33:59 -242.221182 0.144938 BFGS: 246 16:33:59 -242.227365 0.132163 BFGS: 247 16:33:59 -242.232977 0.119484 BFGS: 248 16:33:59 -242.238022 0.106903 BFGS: 249 16:33:59 -242.242501 0.094435 BFGS: 250 16:33:59 -242.246428 0.081947 BFGS: 251 16:33:59 -242.249885 0.068907 BFGS: 252 16:33:59 -242.252887 0.055632 BFGS: 253 16:34:00 -242.255439 0.042560 BFGS: 254 16:34:00 -242.257550 0.038149 BFGS: 255 16:34:00 -242.259231 0.034687 BFGS: 256 16:34:00 -242.260497 0.030683 BFGS: 257 16:34:00 -242.261367 0.025884 BFGS: 258 16:34:00 -242.261872 0.020193 BFGS: 259 16:34:00 -242.262064 0.026358 BFGS: 260 16:34:00 -242.262224 0.028543 BFGS: 261 16:34:00 -242.262480 0.026681 BFGS: 262 16:34:00 -242.262608 0.022155 BFGS: 263 16:34:00 -242.262665 0.019581 BFGS: 264 16:34:00 -242.262704 0.022415 BFGS: 265 16:34:00 -242.262785 0.024226 BFGS: 266 16:34:00 -242.263018 0.032609 BFGS: 267 16:34:00 -242.263672 0.051102 BFGS: 268 16:34:00 -242.264722 0.074997 BFGS: 269 16:34:00 -242.265785 0.095222 BFGS: 270 16:34:00 -242.266816 0.116264 BFGS: 271 16:34:00 -242.267902 0.137331 BFGS: 272 16:34:00 -242.269115 0.158395 BFGS: 273 16:34:00 -242.270452 0.180081 BFGS: 274 16:34:00 -242.271916 0.203014 BFGS: 275 16:34:00 -242.273515 0.227321 BFGS: 276 16:34:00 -242.275253 0.251805 BFGS: 277 16:34:00 -242.277139 0.276457 BFGS: 278 16:34:00 -242.279180 0.301269 BFGS: 279 16:34:00 -242.281385 0.326232 BFGS: 280 16:34:01 -242.283761 0.351338 BFGS: 281 16:34:01 -242.286315 0.376580 BFGS: 282 16:34:01 -242.289052 0.401950 BFGS: 283 16:34:01 -242.291978 0.427438 BFGS: 284 16:34:01 -242.295095 0.453032 BFGS: 285 16:34:01 -242.298404 0.478713 BFGS: 286 16:34:01 -242.301904 0.504460 BFGS: 287 16:34:01 -242.305591 0.530244 BFGS: 288 16:34:01 -242.309141 0.556269 BFGS: 289 16:34:01 -242.311846 0.575814 BFGS: 290 16:34:01 -242.314009 0.588996 BFGS: 291 16:34:01 -242.315871 0.597867 BFGS: 292 16:34:01 -242.317669 0.601201 BFGS: 293 16:34:01 -242.319704 0.598425 BFGS: 294 16:34:01 -242.322336 0.587188 BFGS: 295 16:34:01 -242.326014 0.563976 BFGS: 296 16:34:01 -242.331410 0.537489 BFGS: 297 16:34:01 -242.339694 0.460605 BFGS: 298 16:34:01 -242.344303 0.397184 BFGS: 299 16:34:01 -242.348230 0.345337 BFGS: 300 16:34:01 -242.351652 0.310809 BFGS: 301 16:34:01 -242.355576 0.299304 BFGS: 302 16:34:01 -242.360659 0.286176 BFGS: 303 16:34:01 -242.367779 0.268045 BFGS: 304 16:34:01 -242.378665 0.239552 BFGS: 305 16:34:01 -242.398994 0.177526 BFGS: 306 16:34:01 -242.425588 0.129557 BFGS: 307 16:34:01 -242.434173 0.119923 BFGS: 308 16:34:01 -242.441384 0.111461 BFGS: 309 16:34:01 -242.447966 0.103261 BFGS: 310 16:34:01 -242.454019 0.095127 BFGS: 311 16:34:01 -242.459554 0.087025 BFGS: 312 16:34:01 -242.464564 0.078934 BFGS: 313 16:34:01 -242.469048 0.070856 BFGS: 314 16:34:01 -242.473004 0.062786 BFGS: 315 16:34:01 -242.476434 0.054727 BFGS: 316 16:34:01 -242.479340 0.046676 BFGS: 317 16:34:01 -242.481726 0.038637 BFGS: 318 16:34:01 -242.483598 0.030611 BFGS: 319 16:34:02 -242.484963 0.022602 BFGS: 320 16:34:02 -242.485830 0.014613 BFGS: 321 16:34:02 -242.486217 0.010057 BFGS: 322 16:34:02 -242.486259 0.010495 BFGS: 323 16:34:02 -242.486291 0.010291 BFGS: 324 16:34:02 -242.486401 0.008349 BFGS: 325 16:34:02 -242.486510 0.005092 BFGS: 326 16:34:02 -242.486580 0.001886 BFGS: 327 16:34:02 -242.486594 0.001370 BFGS: 328 16:34:02 -242.486596 0.000836 BFGS: 329 16:34:02 -242.486596 0.000033 BFGS: 330 16:34:02 -242.486596 0.000014 BFGS: 331 16:34:02 -242.486596 0.000004 BFGS: 332 16:34:02 -242.486596 0.000001 BFGS: 333 16:34:02 -242.486596 0.000000 BFGS: 334 16:34:02 -242.486596 0.000000 BFGS: 335 16:34:02 -242.486596 0.000000 BFGS: 336 16:34:02 -242.486596 0.000000 BFGS: 337 16:34:02 -242.486596 0.000000 Minimization converged after 337 steps. Maximum force component: 5.9582503702298325e-09 eV/Angstrom Maximum stress component: 3.436865754354806e-11 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[6.42210464e-01 0.00000000e+00 0.00000000e+00] [1.00000000e+00 6.42210464e-01 1.21927589e-33] [3.57789536e-01 3.57789536e-01 0.00000000e+00] [3.57789536e-01 4.71862566e-33 2.07780280e-33] [1.00000000e+00 3.57789536e-01 0.00000000e+00] [6.42210464e-01 6.42210464e-01 0.00000000e+00] [6.13299298e-01 0.00000000e+00 5.00000000e-01] [1.00000000e+00 6.13299298e-01 5.00000000e-01] [3.86700702e-01 3.86700702e-01 5.00000000e-01] [3.86700702e-01 0.00000000e+00 5.00000000e-01] [1.00000000e+00 3.86700702e-01 5.00000000e-01] [6.13299298e-01 6.13299298e-01 5.00000000e-01] [5.72478409e-01 4.27521591e-01 0.00000000e+00] [5.72478409e-01 1.44956817e-01 0.00000000e+00] [8.55043183e-01 4.27521591e-01 0.00000000e+00] [4.27521591e-01 5.72478409e-01 0.00000000e+00] [4.27521591e-01 8.55043183e-01 0.00000000e+00] [1.44956817e-01 5.72478409e-01 0.00000000e+00] [7.85386335e-01 2.14613665e-01 0.00000000e+00] [7.85386335e-01 5.70772670e-01 0.00000000e+00] [4.29227330e-01 2.14613665e-01 0.00000000e+00] [2.14613665e-01 7.85386335e-01 0.00000000e+00] [2.14613665e-01 4.29227330e-01 0.00000000e+00] [5.70772670e-01 7.85386335e-01 0.00000000e+00] [1.18442509e-01 6.66553025e-01 1.28036914e-10] [3.33446975e-01 4.51889484e-01 1.28036914e-10] [5.48110516e-01 8.81557491e-01 1.28036914e-10] [8.81557491e-01 3.33446975e-01 1.28036914e-10] [6.66553025e-01 5.48110516e-01 1.28036914e-10] [4.51889484e-01 1.18442509e-01 1.28036914e-10] [6.66553025e-01 1.18442509e-01 1.00000000e+00] [4.51889484e-01 3.33446975e-01 1.00000000e+00] [8.81557491e-01 5.48110516e-01 1.00000000e+00] [3.33446975e-01 8.81557491e-01 1.00000000e+00] [5.48110516e-01 6.66553025e-01 1.00000000e+00] [1.18442509e-01 4.51889484e-01 1.00000000e+00]] cellpar = Cell([[14.233158045375355, -2.4693606105582517e-18, 1.8638569844067196e-37], [-7.116579022687677, 12.326276443373926, 9.233677066028198e-36], [1.5788889398531847e-36, -3.540816516567264e-36, 5.491646735068843]]) forces = [[ 2.79958209e-09 -5.47292880e-28 7.22024236e-31] [-1.39979105e-09 2.42450921e-09 1.81621232e-45] [-1.39979105e-09 -2.42450921e-09 1.08303635e-30] [-2.79958209e-09 4.07919595e-28 -7.22024236e-31] [ 1.39979105e-09 -2.42450921e-09 -1.81621232e-45] [ 1.39979105e-09 2.42450921e-09 3.61012118e-31] [ 2.33067077e-10 -4.04862706e-29 -3.61012118e-31] [-1.16533538e-10 2.01842009e-10 1.51200887e-46] [-1.16533538e-10 -2.01842009e-10 1.08303635e-30] [-2.33067077e-10 4.04356262e-29 1.44404847e-30] [ 1.16533538e-10 -2.01842009e-10 3.61012118e-31] [ 1.16533538e-10 2.01842009e-10 -3.61012118e-31] [ 5.15999618e-09 -2.97912519e-09 -3.61012118e-31] [-8.70132651e-25 5.95825037e-09 3.61012118e-31] [-5.15999618e-09 -2.97912519e-09 -3.61012118e-31] [-5.15999618e-09 2.97912519e-09 1.80506059e-30] [-6.92884986e-25 -5.95825037e-09 -7.22024236e-31] [ 5.15999618e-09 2.97912519e-09 2.32177273e-45] [-4.19750850e-09 2.42343266e-09 1.80506059e-30] [-1.49136111e-25 -4.84686532e-09 1.80506059e-31] [ 4.19750850e-09 2.42343266e-09 1.08303635e-30] [ 4.19750850e-09 -2.42343266e-09 7.22024236e-31] [ 1.03464317e-25 4.84686532e-09 3.66745648e-45] [-4.19750850e-09 -2.42343266e-09 -1.44404847e-30] [-3.42146411e-09 -9.94794813e-10 -4.03220930e-10] [ 2.57224963e-09 -2.46567743e-09 -4.03220930e-10] [ 8.49214474e-10 3.46047224e-09 -4.03220930e-10] [ 3.42146411e-09 9.94794813e-10 -4.03220930e-10] [-2.57224963e-09 2.46567743e-09 -4.03220930e-10] [-8.49214474e-10 -3.46047224e-09 -4.03220930e-10] [ 8.49214474e-10 -3.46047224e-09 4.03220930e-10] [-3.42146411e-09 9.94794813e-10 4.03220930e-10] [ 2.57224963e-09 2.46567743e-09 4.03220930e-10] [-8.49214474e-10 3.46047224e-09 4.03220930e-10] [ 3.42146411e-09 -9.94794813e-10 4.03220930e-10] [-2.57224963e-09 -2.46567743e-09 4.03220930e-10]] stress = [ 3.43686575e-11 3.43686575e-11 -3.34547367e-11 4.22809448e-47 -1.12419789e-47 9.57902786e-27] energy per atom = -6.735738782738288 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_hP36_177_jk2l_n, while relaxed is A2B_hP36_191_jk2l_p. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.