element(s): ['S'] AFLOW prototype label: A_oP24_58_eg2h Parameter names: ['a', 'b/a', 'c/a', 'z1', 'x2', 'y2', '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: ['5.4809', '1.755022', '2.8911128', '0.21361885', '0.79590504', '0.25766155', '0.20348772', '0.12909427', '0.13689543', '0.99787792', '0.30218923', '0.10661474'] model name: SW_MX2_KurniawanPetrieWilliams_2021_MoS__MO_677328661525_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S'] representative atom coordinates = [[0. 0. 0.21361885] [0.79590504 0.25766155 0. ] [0.20348772 0.12909427 0.13689543] [0.99787792 0.30218923 0.10661474]] spacegroup = 58 cell = [[5.4809, 0, 0], [0, 9.6191, 0], [0, 0, 15.8459]] ========================================= Step Time Energy fmax BFGS: 0 09:46:59 62.093079 4.604724 BFGS: 1 09:47:00 57.138769 4.060015 BFGS: 2 09:47:00 52.606991 3.571792 BFGS: 3 09:47:00 48.479900 3.168644 BFGS: 4 09:47:00 44.748536 2.917559 BFGS: 5 09:47:00 41.546687 2.786092 BFGS: 6 09:47:00 38.823843 2.677852 BFGS: 7 09:47:00 36.504678 2.588832 BFGS: 8 09:47:00 34.524899 2.514721 BFGS: 9 09:47:00 32.832267 2.452114 BFGS: 10 09:47:00 31.381264 2.398373 BFGS: 11 09:47:00 30.133646 2.351468 BFGS: 12 09:47:00 29.057450 2.309796 BFGS: 13 09:47:00 28.126059 2.272051 BFGS: 14 09:47:00 27.317371 2.237146 BFGS: 15 09:47:00 26.613063 2.204164 BFGS: 16 09:47:00 25.997922 2.172347 BFGS: 17 09:47:00 25.459168 2.141123 BFGS: 18 09:47:00 24.985691 2.110197 BFGS: 19 09:47:00 24.567104 2.079721 BFGS: 20 09:47:00 24.192723 2.050458 BFGS: 21 09:47:00 23.851157 2.023386 BFGS: 22 09:47:00 23.532447 1.998273 BFGS: 23 09:47:01 23.230814 1.974352 BFGS: 24 09:47:01 22.942893 1.950403 BFGS: 25 09:47:01 22.666465 1.925657 BFGS: 26 09:47:01 22.399831 1.900035 BFGS: 27 09:47:01 22.141603 1.873508 BFGS: 28 09:47:01 21.890634 1.846078 BFGS: 29 09:47:01 21.645970 1.817780 BFGS: 30 09:47:01 21.406797 1.788695 BFGS: 31 09:47:01 21.172401 1.758965 BFGS: 32 09:47:01 20.942128 1.728813 BFGS: 33 09:47:01 20.715364 1.712995 BFGS: 34 09:47:01 20.491528 1.701387 BFGS: 35 09:47:01 20.270117 1.689777 BFGS: 36 09:47:01 20.050777 1.678163 BFGS: 37 09:47:01 19.833308 1.666544 BFGS: 38 09:47:01 19.617566 1.654920 BFGS: 39 09:47:01 19.403435 1.643296 BFGS: 40 09:47:01 19.190812 1.631678 BFGS: 41 09:47:02 18.979820 1.620085 BFGS: 42 09:47:02 18.770291 1.608521 BFGS: 43 09:47:02 18.561919 1.596980 BFGS: 44 09:47:02 18.354484 1.585460 BFGS: 45 09:47:02 18.147883 1.573958 BFGS: 46 09:47:02 17.942071 1.562472 BFGS: 47 09:47:02 17.737015 1.551004 BFGS: 48 09:47:02 17.532684 1.539552 BFGS: 49 09:47:02 17.329049 1.528116 BFGS: 50 09:47:02 17.126085 1.516697 BFGS: 51 09:47:02 16.923765 1.505293 BFGS: 52 09:47:02 16.722064 1.493902 BFGS: 53 09:47:02 16.521007 1.482527 BFGS: 54 09:47:03 16.320644 1.471174 BFGS: 55 09:47:03 16.120996 1.459849 BFGS: 56 09:47:03 15.922138 1.448559 BFGS: 57 09:47:03 15.724191 1.437295 BFGS: 58 09:47:03 15.527286 1.426038 BFGS: 59 09:47:03 15.331536 1.414763 BFGS: 60 09:47:03 15.137018 1.403444 BFGS: 61 09:47:03 14.943773 1.392062 BFGS: 62 09:47:03 14.751818 1.380598 BFGS: 63 09:47:03 14.561155 1.369038 BFGS: 64 09:47:03 14.371781 1.357372 BFGS: 65 09:47:03 14.183682 1.345590 BFGS: 66 09:47:03 13.996844 1.333685 BFGS: 67 09:47:03 13.811248 1.321649 BFGS: 68 09:47:03 13.626877 1.309474 BFGS: 69 09:47:03 13.443713 1.301423 BFGS: 70 09:47:03 13.261740 1.296478 BFGS: 71 09:47:03 13.080944 1.291334 BFGS: 72 09:47:03 12.901312 1.285992 BFGS: 73 09:47:03 12.722831 1.280454 BFGS: 74 09:47:03 12.545491 1.274720 BFGS: 75 09:47:03 12.369279 1.268792 BFGS: 76 09:47:03 12.194184 1.262671 BFGS: 77 09:47:03 12.020192 1.256358 BFGS: 78 09:47:03 11.847289 1.249855 BFGS: 79 09:47:03 11.675459 1.243161 BFGS: 80 09:47:03 11.504682 1.236281 BFGS: 81 09:47:04 11.334937 1.229217 BFGS: 82 09:47:04 11.166200 1.221975 BFGS: 83 09:47:04 10.998446 1.214565 BFGS: 84 09:47:04 10.831646 1.206997 BFGS: 85 09:47:04 10.665776 1.199287 BFGS: 86 09:47:04 10.500810 1.191456 BFGS: 87 09:47:04 10.336732 1.183527 BFGS: 88 09:47:04 10.173531 1.175530 BFGS: 89 09:47:04 10.011211 1.167518 BFGS: 90 09:47:04 9.849812 1.159902 BFGS: 91 09:47:04 9.689500 1.153508 BFGS: 92 09:47:04 9.530582 1.148503 BFGS: 93 09:47:04 9.373362 1.144445 BFGS: 94 09:47:04 9.218045 1.140812 BFGS: 95 09:47:04 9.064738 1.137212 BFGS: 96 09:47:04 8.913464 1.133405 BFGS: 97 09:47:05 8.764185 1.129281 BFGS: 98 09:47:05 8.616835 1.124808 BFGS: 99 09:47:05 8.471348 1.119989 BFGS: 100 09:47:05 8.327663 1.114838 BFGS: 101 09:47:05 8.185726 1.109376 BFGS: 102 09:47:05 8.045490 1.103625 BFGS: 103 09:47:05 7.906913 1.097602 BFGS: 104 09:47:05 7.769956 1.091324 BFGS: 105 09:47:05 7.634584 1.084806 BFGS: 106 09:47:05 7.500762 1.078056 BFGS: 107 09:47:05 7.368457 1.071085 BFGS: 108 09:47:05 7.237635 1.063899 BFGS: 109 09:47:05 7.108261 1.056501 BFGS: 110 09:47:06 6.980303 1.048896 BFGS: 111 09:47:06 6.853726 1.041085 BFGS: 112 09:47:06 6.728501 1.033070 BFGS: 113 09:47:06 6.604602 1.024853 BFGS: 114 09:47:06 6.482011 1.016436 BFGS: 115 09:47:06 6.360720 1.007822 BFGS: 116 09:47:06 6.240732 0.999015 BFGS: 117 09:47:06 6.122062 0.990018 BFGS: 118 09:47:06 6.004736 0.980839 BFGS: 119 09:47:06 5.888783 0.971481 BFGS: 120 09:47:06 5.774231 0.961944 BFGS: 121 09:47:06 5.661088 0.952219 BFGS: 122 09:47:06 5.549343 0.942295 BFGS: 123 09:47:06 5.438982 0.932154 BFGS: 124 09:47:06 5.329994 0.921781 BFGS: 125 09:47:07 5.222370 0.911158 BFGS: 126 09:47:07 5.116106 0.900269 BFGS: 127 09:47:07 5.011199 0.889094 BFGS: 128 09:47:07 4.907649 0.877619 BFGS: 129 09:47:07 4.805459 0.865828 BFGS: 130 09:47:07 4.704630 0.853708 BFGS: 131 09:47:07 4.605164 0.841253 BFGS: 132 09:47:07 4.507064 0.828461 BFGS: 133 09:47:07 4.410326 0.815341 BFGS: 134 09:47:07 4.314948 0.801913 BFGS: 135 09:47:07 4.220918 0.788215 BFGS: 136 09:47:07 4.128222 0.774305 BFGS: 137 09:47:07 4.036833 0.760265 BFGS: 138 09:47:07 3.946717 0.746211 BFGS: 139 09:47:07 3.857830 0.732294 BFGS: 140 09:47:07 3.770117 0.718707 BFGS: 141 09:47:07 3.683514 0.705679 BFGS: 142 09:47:07 3.597948 0.693449 BFGS: 143 09:47:07 3.513345 0.682218 BFGS: 144 09:47:08 3.429630 0.672069 BFGS: 145 09:47:08 3.346737 0.662867 BFGS: 146 09:47:08 3.264623 0.654246 BFGS: 147 09:47:08 3.183271 0.645829 BFGS: 148 09:47:08 3.102675 0.637481 BFGS: 149 09:47:08 3.022826 0.629203 BFGS: 150 09:47:08 2.943710 0.621007 BFGS: 151 09:47:08 2.865306 0.612908 BFGS: 152 09:47:08 2.787591 0.604924 BFGS: 153 09:47:08 2.710535 0.597067 BFGS: 154 09:47:08 2.634111 0.589350 BFGS: 155 09:47:08 2.558290 0.581774 BFGS: 156 09:47:08 2.483047 0.574324 BFGS: 157 09:47:08 2.408367 0.566965 BFGS: 158 09:47:08 2.334244 0.559642 BFGS: 159 09:47:08 2.260686 0.552286 BFGS: 160 09:47:09 2.187713 0.544836 BFGS: 161 09:47:09 2.115356 0.537256 BFGS: 162 09:47:09 2.043648 0.529533 BFGS: 163 09:47:09 1.972625 0.521659 BFGS: 164 09:47:09 1.902325 0.513629 BFGS: 165 09:47:09 1.832784 0.505438 BFGS: 166 09:47:09 1.764043 0.497081 BFGS: 167 09:47:09 1.696142 0.488554 BFGS: 168 09:47:09 1.629123 0.479852 BFGS: 169 09:47:09 1.563027 0.470972 BFGS: 170 09:47:09 1.497896 0.461911 BFGS: 171 09:47:09 1.433775 0.452664 BFGS: 172 09:47:09 1.370705 0.443229 BFGS: 173 09:47:09 1.308731 0.433604 BFGS: 174 09:47:09 1.247897 0.423786 BFGS: 175 09:47:09 1.188248 0.413772 BFGS: 176 09:47:10 1.129827 0.403562 BFGS: 177 09:47:10 1.072680 0.393154 BFGS: 178 09:47:10 1.016852 0.382547 BFGS: 179 09:47:10 0.962385 0.371742 BFGS: 180 09:47:10 0.909326 0.360739 BFGS: 181 09:47:10 0.857716 0.349541 BFGS: 182 09:47:10 0.807597 0.338149 BFGS: 183 09:47:10 0.759011 0.326571 BFGS: 184 09:47:10 0.711993 0.314814 BFGS: 185 09:47:10 0.666580 0.302887 BFGS: 186 09:47:10 0.622801 0.290805 BFGS: 187 09:47:10 0.580684 0.278587 BFGS: 188 09:47:10 0.540250 0.266254 BFGS: 189 09:47:10 0.501514 0.253835 BFGS: 190 09:47:11 0.464487 0.241361 BFGS: 191 09:47:11 0.429173 0.232164 BFGS: 192 09:47:11 0.395571 0.232140 BFGS: 193 09:47:11 0.363678 0.231286 BFGS: 194 09:47:11 0.333485 0.229443 BFGS: 195 09:47:11 0.304984 0.226454 BFGS: 196 09:47:11 0.278168 0.222176 BFGS: 197 09:47:11 0.253030 0.216496 BFGS: 198 09:47:11 0.229570 0.209348 BFGS: 199 09:47:11 0.207788 0.200745 BFGS: 200 09:47:11 0.187688 0.190819 BFGS: 201 09:47:11 0.169274 0.179884 BFGS: 202 09:47:11 0.152544 0.168503 BFGS: 203 09:47:11 0.137482 0.157549 BFGS: 204 09:47:12 0.124045 0.148166 BFGS: 205 09:47:12 0.112140 0.141507 BFGS: 206 09:47:12 0.101597 0.138128 BFGS: 207 09:47:12 0.092159 0.137231 BFGS: 208 09:47:12 0.083506 0.136396 BFGS: 209 09:47:12 0.075349 0.132685 BFGS: 210 09:47:12 0.067553 0.125140 BFGS: 211 09:47:12 0.060178 0.115909 BFGS: 212 09:47:12 0.053300 0.107200 BFGS: 213 09:47:12 0.046923 0.102817 BFGS: 214 09:47:12 0.041043 0.098252 BFGS: 215 09:47:12 0.035654 0.093505 BFGS: 216 09:47:13 0.030749 0.088581 BFGS: 217 09:47:13 0.026315 0.083485 BFGS: 218 09:47:13 0.022339 0.078225 BFGS: 219 09:47:13 0.018802 0.072813 BFGS: 220 09:47:13 0.015686 0.067269 BFGS: 221 09:47:13 0.012965 0.061616 BFGS: 222 09:47:13 0.010613 0.055886 BFGS: 223 09:47:13 0.008600 0.050121 BFGS: 224 09:47:13 0.006896 0.044370 BFGS: 225 09:47:13 0.005468 0.038697 BFGS: 226 09:47:13 0.004282 0.033171 BFGS: 227 09:47:13 0.003308 0.027872 BFGS: 228 09:47:13 0.002515 0.022882 BFGS: 229 09:47:13 0.001875 0.018282 BFGS: 230 09:47:13 0.001366 0.014144 BFGS: 231 09:47:14 0.000969 0.010524 BFGS: 232 09:47:14 0.000667 0.007465 BFGS: 233 09:47:14 0.000446 0.005266 BFGS: 234 09:47:14 0.000290 0.003896 BFGS: 235 09:47:14 0.000186 0.002819 BFGS: 236 09:47:14 0.000118 0.002237 BFGS: 237 09:47:14 0.000076 0.001732 BFGS: 238 09:47:14 0.000049 0.001304 BFGS: 239 09:47:14 0.000032 0.000953 BFGS: 240 09:47:14 0.000020 0.000673 BFGS: 241 09:47:14 0.000013 0.000456 BFGS: 242 09:47:14 0.000007 0.000296 BFGS: 243 09:47:14 0.000004 0.000182 BFGS: 244 09:47:15 0.000002 0.000104 BFGS: 245 09:47:15 0.000001 0.000055 BFGS: 246 09:47:15 0.000000 0.000027 BFGS: 247 09:47:15 0.000000 0.000012 BFGS: 248 09:47:15 0.000000 0.000006 BFGS: 249 09:47:15 0.000000 0.000003 BFGS: 250 09:47:15 0.000000 0.000001 BFGS: 251 09:47:15 0.000000 0.000001 BFGS: 252 09:47:15 0.000000 0.000000 BFGS: 253 09:47:15 0.000000 0.000000 BFGS: 254 09:47:15 0.000000 0.000000 BFGS: 255 09:47:16 0.000000 0.000000 BFGS: 256 09:47:16 0.000000 0.000000 BFGS: 257 09:47:16 0.000000 0.000000 Minimization converged after 257 steps. Maximum force component: 4.77769182592043e-09 eV/Angstrom Maximum stress component: 6.266337757602425e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S'] basis = [[2.53848775e-85 0.00000000e+00 3.21493160e-01] [5.00000000e-01 5.00000000e-01 1.78506840e-01] [0.00000000e+00 0.00000000e+00 6.78506840e-01] [5.00000000e-01 5.00000000e-01 8.21493160e-01] [2.46525330e-01 4.02694801e-01 0.00000000e+00] [7.53474670e-01 5.97305199e-01 1.01607797e-36] [2.53474670e-01 9.02694801e-01 5.00000000e-01] [7.46525330e-01 9.73051993e-02 5.00000000e-01] [4.87689888e-01 1.84075394e-01 1.34513467e-01] [5.12310112e-01 8.15924606e-01 1.34513467e-01] [1.23101121e-02 6.84075394e-01 3.65486533e-01] [9.87689888e-01 3.15924606e-01 3.65486533e-01] [5.12310112e-01 8.15924606e-01 8.65486533e-01] [4.87689888e-01 1.84075394e-01 8.65486533e-01] [9.87689888e-01 3.15924606e-01 6.34513467e-01] [1.23101121e-02 6.84075394e-01 6.34513467e-01] [9.97128249e-01 3.16931807e-01 1.69483303e-01] [2.87175068e-03 6.83068193e-01 1.69483303e-01] [5.02871751e-01 8.16931807e-01 3.30516697e-01] [4.97128249e-01 1.83068193e-01 3.30516697e-01] [2.87175068e-03 6.83068193e-01 8.30516697e-01] [9.97128249e-01 3.16931807e-01 8.30516697e-01] [4.97128249e-01 1.83068193e-01 6.69483303e-01] [5.02871751e-01 8.16931807e-01 6.69483303e-01]] cellpar = Cell([[8.111219129529474, -1.7451841549800183e-35, 0.0], [-4.3725389064050024e-35, 14.658859926566185, 0.0], [0.0, 0.0, 22.952010795364625]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 7.62097708e-11 -6.12546507e-11 -4.77769183e-09] [-7.62097708e-11 6.12546507e-11 -4.77769183e-09] [-7.62097708e-11 -6.12546507e-11 4.77769183e-09] [ 7.62097708e-11 6.12546507e-11 4.77769183e-09] [-7.62097708e-11 6.12546507e-11 4.77769183e-09] [ 7.62097708e-11 -6.12546507e-11 4.77769183e-09] [ 7.62097708e-11 6.12546507e-11 -4.77769183e-09] [-7.62097708e-11 -6.12546507e-11 -4.77769183e-09] [-7.62097708e-11 9.24071301e-11 -4.71436358e-09] [ 7.62097708e-11 -9.24071301e-11 -4.71436358e-09] [ 7.62097708e-11 9.24071301e-11 4.71436358e-09] [-7.62097708e-11 -9.24071301e-11 4.71436358e-09] [ 7.62097708e-11 -9.24071301e-11 4.71436358e-09] [-7.62097708e-11 9.24071301e-11 4.71436358e-09] [-7.62097708e-11 -9.24071301e-11 -4.71436358e-09] [ 7.62097708e-11 9.24071301e-11 -4.71436358e-09]] stress = [-1.84915587e-12 -4.39307362e-13 -6.26633776e-11 0.00000000e+00 0.00000000e+00 -1.23591573e-48] energy per atom = 1.5113985635691721e-12 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0