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 17:00:57 62.093079 4.6047 BFGS: 1 17:00:57 57.138769 4.0600 BFGS: 2 17:00:57 52.606991 3.5718 BFGS: 3 17:00:57 48.479900 3.1686 BFGS: 4 17:00:57 44.748536 2.9176 BFGS: 5 17:00:57 41.546687 2.7861 BFGS: 6 17:00:57 38.823843 2.6779 BFGS: 7 17:00:57 36.504678 2.5888 BFGS: 8 17:00:57 34.524899 2.5147 BFGS: 9 17:00:57 32.832267 2.4521 BFGS: 10 17:00:57 31.381264 2.3984 BFGS: 11 17:00:57 30.133646 2.3515 BFGS: 12 17:00:57 29.057450 2.3098 BFGS: 13 17:00:57 28.126059 2.2721 BFGS: 14 17:00:57 27.317371 2.2371 BFGS: 15 17:00:57 26.613063 2.2042 BFGS: 16 17:00:57 25.997922 2.1723 BFGS: 17 17:00:57 25.459168 2.1411 BFGS: 18 17:00:57 24.985691 2.1102 BFGS: 19 17:00:57 24.567104 2.0797 BFGS: 20 17:00:57 24.192723 2.0505 BFGS: 21 17:00:57 23.851157 2.0234 BFGS: 22 17:00:57 23.532447 1.9983 BFGS: 23 17:00:57 23.230814 1.9744 BFGS: 24 17:00:57 22.942893 1.9504 BFGS: 25 17:00:57 22.666465 1.9257 BFGS: 26 17:00:57 22.399831 1.9000 BFGS: 27 17:00:57 22.141603 1.8735 BFGS: 28 17:00:57 21.890634 1.8461 BFGS: 29 17:00:57 21.645970 1.8178 BFGS: 30 17:00:57 21.406797 1.7887 BFGS: 31 17:00:57 21.172401 1.7590 BFGS: 32 17:00:57 20.942128 1.7288 BFGS: 33 17:00:57 20.715364 1.7130 BFGS: 34 17:00:57 20.491528 1.7014 BFGS: 35 17:00:57 20.270117 1.6898 BFGS: 36 17:00:57 20.050777 1.6782 BFGS: 37 17:00:57 19.833308 1.6665 BFGS: 38 17:00:57 19.617566 1.6549 BFGS: 39 17:00:57 19.403435 1.6433 BFGS: 40 17:00:57 19.190812 1.6317 BFGS: 41 17:00:57 18.979820 1.6201 BFGS: 42 17:00:57 18.770291 1.6085 BFGS: 43 17:00:57 18.561919 1.5970 BFGS: 44 17:00:57 18.354484 1.5855 BFGS: 45 17:00:57 18.147883 1.5740 BFGS: 46 17:00:57 17.942071 1.5625 BFGS: 47 17:00:57 17.737015 1.5510 BFGS: 48 17:00:57 17.532684 1.5396 BFGS: 49 17:00:57 17.329049 1.5281 BFGS: 50 17:00:57 17.126085 1.5167 BFGS: 51 17:00:57 16.923765 1.5053 BFGS: 52 17:00:57 16.722064 1.4939 BFGS: 53 17:00:57 16.521007 1.4825 BFGS: 54 17:00:57 16.320644 1.4712 BFGS: 55 17:00:57 16.120996 1.4598 BFGS: 56 17:00:57 15.922138 1.4486 BFGS: 57 17:00:57 15.724191 1.4373 BFGS: 58 17:00:57 15.527286 1.4260 BFGS: 59 17:00:57 15.331536 1.4148 BFGS: 60 17:00:57 15.137018 1.4034 BFGS: 61 17:00:57 14.943773 1.3921 BFGS: 62 17:00:57 14.751818 1.3806 BFGS: 63 17:00:57 14.561155 1.3690 BFGS: 64 17:00:57 14.371781 1.3574 BFGS: 65 17:00:57 14.183682 1.3456 BFGS: 66 17:00:57 13.996844 1.3337 BFGS: 67 17:00:57 13.811248 1.3216 BFGS: 68 17:00:57 13.626877 1.3095 BFGS: 69 17:00:57 13.443713 1.3014 BFGS: 70 17:00:57 13.261740 1.2965 BFGS: 71 17:00:57 13.080944 1.2913 BFGS: 72 17:00:57 12.901312 1.2860 BFGS: 73 17:00:57 12.722831 1.2805 BFGS: 74 17:00:57 12.545491 1.2747 BFGS: 75 17:00:57 12.369279 1.2688 BFGS: 76 17:00:57 12.194184 1.2627 BFGS: 77 17:00:57 12.020192 1.2564 BFGS: 78 17:00:57 11.847289 1.2499 BFGS: 79 17:00:57 11.675459 1.2432 BFGS: 80 17:00:57 11.504682 1.2363 BFGS: 81 17:00:57 11.334937 1.2292 BFGS: 82 17:00:57 11.166200 1.2220 BFGS: 83 17:00:57 10.998446 1.2146 BFGS: 84 17:00:57 10.831646 1.2070 BFGS: 85 17:00:57 10.665776 1.1993 BFGS: 86 17:00:57 10.500810 1.1915 BFGS: 87 17:00:57 10.336732 1.1835 BFGS: 88 17:00:57 10.173531 1.1755 BFGS: 89 17:00:57 10.011211 1.1675 BFGS: 90 17:00:57 9.849812 1.1599 BFGS: 91 17:00:57 9.689500 1.1535 BFGS: 92 17:00:57 9.530582 1.1485 BFGS: 93 17:00:57 9.373362 1.1444 BFGS: 94 17:00:57 9.218045 1.1408 BFGS: 95 17:00:57 9.064738 1.1372 BFGS: 96 17:00:57 8.913464 1.1334 BFGS: 97 17:00:57 8.764185 1.1293 BFGS: 98 17:00:57 8.616835 1.1248 BFGS: 99 17:00:57 8.471348 1.1200 BFGS: 100 17:00:58 8.327663 1.1148 BFGS: 101 17:00:58 8.185726 1.1094 BFGS: 102 17:00:58 8.045490 1.1036 BFGS: 103 17:00:58 7.906913 1.0976 BFGS: 104 17:00:58 7.769956 1.0913 BFGS: 105 17:00:58 7.634584 1.0848 BFGS: 106 17:00:58 7.500762 1.0781 BFGS: 107 17:00:58 7.368457 1.0711 BFGS: 108 17:00:58 7.237635 1.0639 BFGS: 109 17:00:58 7.108261 1.0565 BFGS: 110 17:00:58 6.980303 1.0489 BFGS: 111 17:00:58 6.853726 1.0411 BFGS: 112 17:00:58 6.728501 1.0331 BFGS: 113 17:00:58 6.604602 1.0249 BFGS: 114 17:00:58 6.482011 1.0164 BFGS: 115 17:00:58 6.360720 1.0078 BFGS: 116 17:00:58 6.240732 0.9990 BFGS: 117 17:00:58 6.122062 0.9900 BFGS: 118 17:00:58 6.004736 0.9808 BFGS: 119 17:00:58 5.888783 0.9715 BFGS: 120 17:00:58 5.774231 0.9619 BFGS: 121 17:00:58 5.661088 0.9522 BFGS: 122 17:00:58 5.549343 0.9423 BFGS: 123 17:00:58 5.438982 0.9322 BFGS: 124 17:00:58 5.329994 0.9218 BFGS: 125 17:00:58 5.222370 0.9112 BFGS: 126 17:00:58 5.116106 0.9003 BFGS: 127 17:00:58 5.011199 0.8891 BFGS: 128 17:00:59 4.907649 0.8776 BFGS: 129 17:00:59 4.805459 0.8658 BFGS: 130 17:00:59 4.704630 0.8537 BFGS: 131 17:00:59 4.605164 0.8413 BFGS: 132 17:00:59 4.507064 0.8285 BFGS: 133 17:00:59 4.410326 0.8153 BFGS: 134 17:00:59 4.314948 0.8019 BFGS: 135 17:00:59 4.220918 0.7882 BFGS: 136 17:00:59 4.128222 0.7743 BFGS: 137 17:00:59 4.036833 0.7603 BFGS: 138 17:00:59 3.946717 0.7462 BFGS: 139 17:00:59 3.857830 0.7323 BFGS: 140 17:00:59 3.770117 0.7187 BFGS: 141 17:00:59 3.683514 0.7057 BFGS: 142 17:00:59 3.597948 0.6934 BFGS: 143 17:00:59 3.513345 0.6822 BFGS: 144 17:00:59 3.429630 0.6721 BFGS: 145 17:00:59 3.346737 0.6629 BFGS: 146 17:00:59 3.264623 0.6542 BFGS: 147 17:00:59 3.183271 0.6458 BFGS: 148 17:00:59 3.102675 0.6375 BFGS: 149 17:00:59 3.022826 0.6292 BFGS: 150 17:00:59 2.943710 0.6210 BFGS: 151 17:00:59 2.865306 0.6129 BFGS: 152 17:00:59 2.787591 0.6049 BFGS: 153 17:00:59 2.710535 0.5971 BFGS: 154 17:00:59 2.634111 0.5894 BFGS: 155 17:00:59 2.558290 0.5818 BFGS: 156 17:00:59 2.483047 0.5743 BFGS: 157 17:00:59 2.408367 0.5670 BFGS: 158 17:00:59 2.334244 0.5596 BFGS: 159 17:01:00 2.260686 0.5523 BFGS: 160 17:01:00 2.187713 0.5448 BFGS: 161 17:01:00 2.115356 0.5373 BFGS: 162 17:01:00 2.043648 0.5295 BFGS: 163 17:01:00 1.972625 0.5217 BFGS: 164 17:01:00 1.902325 0.5136 BFGS: 165 17:01:00 1.832784 0.5054 BFGS: 166 17:01:00 1.764043 0.4971 BFGS: 167 17:01:00 1.696142 0.4886 BFGS: 168 17:01:00 1.629123 0.4799 BFGS: 169 17:01:00 1.563027 0.4710 BFGS: 170 17:01:00 1.497896 0.4619 BFGS: 171 17:01:00 1.433775 0.4527 BFGS: 172 17:01:00 1.370705 0.4432 BFGS: 173 17:01:00 1.308731 0.4336 BFGS: 174 17:01:00 1.247897 0.4238 BFGS: 175 17:01:00 1.188248 0.4138 BFGS: 176 17:01:00 1.129827 0.4036 BFGS: 177 17:01:00 1.072680 0.3932 BFGS: 178 17:01:00 1.016852 0.3825 BFGS: 179 17:01:00 0.962385 0.3717 BFGS: 180 17:01:00 0.909326 0.3607 BFGS: 181 17:01:00 0.857716 0.3495 BFGS: 182 17:01:00 0.807597 0.3381 BFGS: 183 17:01:00 0.759011 0.3266 BFGS: 184 17:01:00 0.711993 0.3148 BFGS: 185 17:01:00 0.666580 0.3029 BFGS: 186 17:01:00 0.622801 0.2908 BFGS: 187 17:01:00 0.580684 0.2786 BFGS: 188 17:01:00 0.540250 0.2663 BFGS: 189 17:01:00 0.501514 0.2538 BFGS: 190 17:01:01 0.464487 0.2414 BFGS: 191 17:01:01 0.429173 0.2322 BFGS: 192 17:01:01 0.395571 0.2321 BFGS: 193 17:01:01 0.363678 0.2313 BFGS: 194 17:01:01 0.333485 0.2294 BFGS: 195 17:01:01 0.304984 0.2265 BFGS: 196 17:01:01 0.278168 0.2222 BFGS: 197 17:01:01 0.253030 0.2165 BFGS: 198 17:01:01 0.229570 0.2093 BFGS: 199 17:01:01 0.207788 0.2007 BFGS: 200 17:01:01 0.187688 0.1908 BFGS: 201 17:01:01 0.169274 0.1799 BFGS: 202 17:01:01 0.152544 0.1685 BFGS: 203 17:01:01 0.137482 0.1575 BFGS: 204 17:01:01 0.124045 0.1482 BFGS: 205 17:01:01 0.112140 0.1415 BFGS: 206 17:01:01 0.101597 0.1381 BFGS: 207 17:01:01 0.092159 0.1372 BFGS: 208 17:01:01 0.083506 0.1364 BFGS: 209 17:01:01 0.075349 0.1327 BFGS: 210 17:01:01 0.067553 0.1251 BFGS: 211 17:01:01 0.060178 0.1159 BFGS: 212 17:01:01 0.053300 0.1072 BFGS: 213 17:01:01 0.046923 0.1028 BFGS: 214 17:01:01 0.041043 0.0983 BFGS: 215 17:01:01 0.035654 0.0935 BFGS: 216 17:01:01 0.030749 0.0886 BFGS: 217 17:01:01 0.026315 0.0835 BFGS: 218 17:01:01 0.022339 0.0782 BFGS: 219 17:01:01 0.018802 0.0728 BFGS: 220 17:01:02 0.015686 0.0673 BFGS: 221 17:01:02 0.012965 0.0616 BFGS: 222 17:01:02 0.010613 0.0559 BFGS: 223 17:01:02 0.008600 0.0501 BFGS: 224 17:01:02 0.006896 0.0444 BFGS: 225 17:01:02 0.005468 0.0387 BFGS: 226 17:01:02 0.004282 0.0332 BFGS: 227 17:01:02 0.003308 0.0279 BFGS: 228 17:01:02 0.002515 0.0229 BFGS: 229 17:01:02 0.001875 0.0183 BFGS: 230 17:01:02 0.001366 0.0141 BFGS: 231 17:01:02 0.000969 0.0105 BFGS: 232 17:01:02 0.000667 0.0075 BFGS: 233 17:01:02 0.000446 0.0053 BFGS: 234 17:01:02 0.000290 0.0039 BFGS: 235 17:01:02 0.000186 0.0028 BFGS: 236 17:01:02 0.000118 0.0022 BFGS: 237 17:01:02 0.000076 0.0017 BFGS: 238 17:01:02 0.000049 0.0013 BFGS: 239 17:01:02 0.000032 0.0010 BFGS: 240 17:01:02 0.000020 0.0007 BFGS: 241 17:01:03 0.000013 0.0005 BFGS: 242 17:01:03 0.000007 0.0003 BFGS: 243 17:01:03 0.000004 0.0002 BFGS: 244 17:01:03 0.000002 0.0001 BFGS: 245 17:01:03 0.000001 0.0001 BFGS: 246 17:01:03 0.000000 0.0000 BFGS: 247 17:01:03 0.000000 0.0000 BFGS: 248 17:01:03 0.000000 0.0000 BFGS: 249 17:01:03 0.000000 0.0000 BFGS: 250 17:01:03 0.000000 0.0000 BFGS: 251 17:01:03 0.000000 0.0000 BFGS: 252 17:01:03 0.000000 0.0000 BFGS: 253 17:01:03 0.000000 0.0000 BFGS: 254 17:01:03 0.000000 0.0000 BFGS: 255 17:01:03 0.000000 0.0000 BFGS: 256 17:01:03 0.000000 0.0000 BFGS: 257 17:01:03 0.000000 0.0000 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