element(s): ['S'] AFLOW prototype label: A_mP28_14_7e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.8037', '0.77601192', '0.96535446', '97.3409', '0.37273041', '0.1912782', '0.55547686', '0.44767069', '0.37878627', '0.66514659', '0.22341489', '0.11024227', '0.63961418', '0.31827724', '0.56674086', '0.6096735', '0.084837467', '0.28772778', '0.58497939', '0.22067413', '0.60142018', '0.75529584', '0.069101214', '0.41862764', '0.73995732'] model name: SW_MX2_WenShirodkarPlechac_2017_MoS__MO_201919462778_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S'] representative atom coordinates = [[0.62726959 0.1912782 0.07179273] [0.55232931 0.37878627 0.88718272] [0.77658511 0.11024227 0.13697093] [0.68172276 0.56674086 0.07204926] [0.91516253 0.28772778 0.33018314] [0.77932587 0.60142018 0.02403003] [0.93089879 0.41862764 0.19094147]] spacegroup = 14 cell = [[15.9464, 0, 0], [0, 8.3838, 0], [-7.7239828817714, 0, 7.0080291667559]] ========================================= Step Time Energy fmax BFGS: 0 16:23:36 33.517931 6.1128 BFGS: 1 16:23:36 26.374657 4.8434 BFGS: 2 16:23:36 20.442454 3.9684 BFGS: 3 16:23:36 15.590192 3.2870 BFGS: 4 16:23:37 11.595947 2.7303 BFGS: 5 16:23:37 8.284586 2.2648 BFGS: 6 16:23:37 5.538272 1.8728 BFGS: 7 16:23:37 3.270224 1.5566 BFGS: 8 16:23:37 1.397740 1.3009 BFGS: 9 16:23:37 -0.143599 1.0864 BFGS: 10 16:23:37 -1.402557 0.9013 BFGS: 11 16:23:37 -2.415514 0.7514 BFGS: 12 16:23:37 -3.211296 0.6311 BFGS: 13 16:23:37 -3.816131 0.5168 BFGS: 14 16:23:37 -4.254790 0.4089 BFGS: 15 16:23:37 -4.548742 0.3081 BFGS: 16 16:23:37 -4.720141 0.3043 BFGS: 17 16:23:37 -4.798430 0.3519 BFGS: 18 16:23:37 -4.830825 0.3583 BFGS: 19 16:23:38 -4.944547 0.3438 BFGS: 20 16:23:38 -5.073817 0.3014 BFGS: 21 16:23:38 -5.201865 0.2894 BFGS: 22 16:23:38 -5.325293 0.2892 BFGS: 23 16:23:38 -5.433952 0.2996 BFGS: 24 16:23:38 -5.512960 0.3843 BFGS: 25 16:23:38 -5.560585 0.4563 BFGS: 26 16:23:38 -5.618684 0.4993 BFGS: 27 16:23:38 -5.696867 0.5177 BFGS: 28 16:23:38 -5.785025 0.5167 BFGS: 29 16:23:38 -5.880426 0.5011 BFGS: 30 16:23:38 -5.981367 0.4731 BFGS: 31 16:23:38 -6.086606 0.4343 BFGS: 32 16:23:38 -6.194996 0.3871 BFGS: 33 16:23:38 -6.305206 0.3700 BFGS: 34 16:23:38 -6.415320 0.4088 BFGS: 35 16:23:38 -6.520245 0.4391 BFGS: 36 16:23:38 -6.608632 0.4531 BFGS: 37 16:23:38 -6.678593 0.4450 BFGS: 38 16:23:38 -6.733630 0.4113 BFGS: 39 16:23:38 -6.792152 0.3675 BFGS: 40 16:23:38 -6.896786 0.3398 BFGS: 41 16:23:38 -7.009280 0.3271 BFGS: 42 16:23:38 -7.115282 0.3425 BFGS: 43 16:23:38 -7.214349 0.3551 BFGS: 44 16:23:39 -7.306086 0.3652 BFGS: 45 16:23:39 -7.389614 0.3733 BFGS: 46 16:23:39 -7.463909 0.3795 BFGS: 47 16:23:39 -7.528147 0.3838 BFGS: 48 16:23:39 -7.582022 0.3864 BFGS: 49 16:23:39 -7.626031 0.3873 BFGS: 50 16:23:39 -7.661669 0.3868 BFGS: 51 16:23:39 -7.691443 0.3850 BFGS: 52 16:23:39 -7.718434 0.3823 BFGS: 53 16:23:39 -7.745391 0.3791 BFGS: 54 16:23:39 -7.774006 0.3759 BFGS: 55 16:23:39 -7.804932 0.3728 BFGS: 56 16:23:39 -7.838178 0.3700 BFGS: 57 16:23:39 -7.873451 0.3677 BFGS: 58 16:23:39 -7.910329 0.3658 BFGS: 59 16:23:39 -7.948344 0.3643 BFGS: 60 16:23:40 -7.987012 0.3631 BFGS: 61 16:23:40 -8.025848 0.3620 BFGS: 62 16:23:40 -8.064382 0.3611 BFGS: 63 16:23:40 -8.102163 0.3601 BFGS: 64 16:23:40 -8.138779 0.3591 BFGS: 65 16:23:40 -8.173862 0.3579 BFGS: 66 16:23:40 -8.207115 0.3566 BFGS: 67 16:23:40 -8.238326 0.3551 BFGS: 68 16:23:40 -8.267390 0.3534 BFGS: 69 16:23:40 -8.294329 0.3515 BFGS: 70 16:23:40 -8.319304 0.3494 BFGS: 71 16:23:40 -8.342612 0.3474 BFGS: 72 16:23:40 -8.364652 0.3454 BFGS: 73 16:23:40 -8.385864 0.3435 BFGS: 74 16:23:40 -8.406666 0.3417 BFGS: 75 16:23:40 -8.427397 0.3400 BFGS: 76 16:23:40 -8.448301 0.3383 BFGS: 77 16:23:40 -8.469540 0.3367 BFGS: 78 16:23:40 -8.491211 0.3351 BFGS: 79 16:23:40 -8.513370 0.3335 BFGS: 80 16:23:40 -8.536050 0.3317 BFGS: 81 16:23:41 -8.559268 0.3298 BFGS: 82 16:23:41 -8.583034 0.3277 BFGS: 83 16:23:41 -8.607352 0.3254 BFGS: 84 16:23:41 -8.632221 0.3228 BFGS: 85 16:23:41 -8.657636 0.3200 BFGS: 86 16:23:41 -8.683586 0.3168 BFGS: 87 16:23:41 -8.710050 0.3133 BFGS: 88 16:23:41 -8.737001 0.3095 BFGS: 89 16:23:41 -8.764399 0.3054 BFGS: 90 16:23:41 -8.792191 0.3008 BFGS: 91 16:23:41 -8.820312 0.2959 BFGS: 92 16:23:41 -8.848679 0.2907 BFGS: 93 16:23:41 -8.877191 0.2851 BFGS: 94 16:23:41 -8.905728 0.2790 BFGS: 95 16:23:41 -8.934149 0.2726 BFGS: 96 16:23:41 -8.962289 0.2659 BFGS: 97 16:23:41 -8.989958 0.2587 BFGS: 98 16:23:41 -9.016939 0.2512 BFGS: 99 16:23:41 -9.042990 0.2432 BFGS: 100 16:23:42 -9.067839 0.2349 BFGS: 101 16:23:42 -9.091188 0.2262 BFGS: 102 16:23:42 -9.112724 0.2171 BFGS: 103 16:23:42 -9.132134 0.2077 BFGS: 104 16:23:42 -9.149162 0.1980 BFGS: 105 16:23:42 -9.163756 0.1881 BFGS: 106 16:23:42 -9.176538 0.1784 BFGS: 107 16:23:42 -9.189833 0.1736 BFGS: 108 16:23:42 -9.208149 0.1751 BFGS: 109 16:23:42 -9.245488 0.1798 BFGS: 110 16:23:42 -9.283092 0.1843 BFGS: 111 16:23:42 -9.312409 0.1877 BFGS: 112 16:23:42 -9.332011 0.1864 BFGS: 113 16:23:42 -9.345579 0.1815 BFGS: 114 16:23:42 -9.357127 0.1755 BFGS: 115 16:23:42 -9.367515 0.1691 BFGS: 116 16:23:42 -9.377053 0.1625 BFGS: 117 16:23:42 -9.385913 0.1575 BFGS: 118 16:23:42 -9.394247 0.1597 BFGS: 119 16:23:42 -9.402218 0.1653 BFGS: 120 16:23:43 -9.410007 0.1707 BFGS: 121 16:23:43 -9.417795 0.1758 BFGS: 122 16:23:43 -9.425754 0.1807 BFGS: 123 16:23:43 -9.434031 0.1853 BFGS: 124 16:23:43 -9.442743 0.1896 BFGS: 125 16:23:43 -9.451975 0.1936 BFGS: 126 16:23:43 -9.461782 0.1974 BFGS: 127 16:23:43 -9.472197 0.2008 BFGS: 128 16:23:43 -9.483236 0.2040 BFGS: 129 16:23:43 -9.494901 0.2069 BFGS: 130 16:23:43 -9.507184 0.2096 BFGS: 131 16:23:43 -9.520073 0.2119 BFGS: 132 16:23:43 -9.533550 0.2141 BFGS: 133 16:23:43 -9.547595 0.2159 BFGS: 134 16:23:43 -9.562185 0.2175 BFGS: 135 16:23:43 -9.577295 0.2188 BFGS: 136 16:23:43 -9.592899 0.2198 BFGS: 137 16:23:43 -9.608967 0.2204 BFGS: 138 16:23:43 -9.625469 0.2208 BFGS: 139 16:23:43 -9.642372 0.2209 BFGS: 140 16:23:43 -9.659640 0.2206 BFGS: 141 16:23:43 -9.677233 0.2199 BFGS: 142 16:23:44 -9.695111 0.2188 BFGS: 143 16:23:44 -9.713227 0.2173 BFGS: 144 16:23:44 -9.731532 0.2153 BFGS: 145 16:23:44 -9.749970 0.2128 BFGS: 146 16:23:44 -9.768481 0.2098 BFGS: 147 16:23:44 -9.786999 0.2061 BFGS: 148 16:23:44 -9.805450 0.2018 BFGS: 149 16:23:44 -9.823753 0.1967 BFGS: 150 16:23:44 -9.841818 0.1907 BFGS: 151 16:23:44 -9.859547 0.1838 BFGS: 152 16:23:44 -9.876837 0.1757 BFGS: 153 16:23:44 -9.893588 0.1662 BFGS: 154 16:23:44 -9.909163 0.1551 BFGS: 155 16:23:44 -9.922172 0.1457 BFGS: 156 16:23:44 -9.933783 0.1440 BFGS: 157 16:23:44 -9.945908 0.1397 BFGS: 158 16:23:45 -9.961334 0.1309 BFGS: 159 16:23:45 -9.977671 0.1178 BFGS: 160 16:23:45 -9.991198 0.1068 BFGS: 161 16:23:45 -10.004605 0.0981 BFGS: 162 16:23:45 -10.018640 0.0963 BFGS: 163 16:23:45 -10.026225 0.0984 BFGS: 164 16:23:45 -10.033424 0.0996 BFGS: 165 16:23:45 -10.037768 0.0989 BFGS: 166 16:23:45 -10.041183 0.0969 BFGS: 167 16:23:45 -10.043941 0.0940 BFGS: 168 16:23:45 -10.046206 0.0902 BFGS: 169 16:23:45 -10.048435 0.0849 BFGS: 170 16:23:45 -10.051305 0.0793 BFGS: 171 16:23:45 -10.056686 0.0713 BFGS: 172 16:23:45 -10.063607 0.0635 BFGS: 173 16:23:45 -10.071627 0.0556 BFGS: 174 16:23:45 -10.077234 0.0721 BFGS: 175 16:23:45 -10.078867 0.0736 BFGS: 176 16:23:45 -10.079963 0.0681 BFGS: 177 16:23:46 -10.081380 0.0579 BFGS: 178 16:23:46 -10.084082 0.0578 BFGS: 179 16:23:46 -10.088917 0.0586 BFGS: 180 16:23:46 -10.093560 0.0549 BFGS: 181 16:23:46 -10.096677 0.0499 BFGS: 182 16:23:46 -10.098862 0.0481 BFGS: 183 16:23:46 -10.100225 0.0511 BFGS: 184 16:23:46 -10.100970 0.0531 BFGS: 185 16:23:46 -10.101922 0.0544 BFGS: 186 16:23:46 -10.104165 0.0558 BFGS: 187 16:23:46 -10.107284 0.0562 BFGS: 188 16:23:46 -10.111375 0.0550 BFGS: 189 16:23:46 -10.115592 0.0513 BFGS: 190 16:23:46 -10.117367 0.0476 BFGS: 191 16:23:46 -10.118054 0.0458 BFGS: 192 16:23:46 -10.118674 0.0447 BFGS: 193 16:23:46 -10.119640 0.0436 BFGS: 194 16:23:46 -10.121810 0.0417 BFGS: 195 16:23:46 -10.125321 0.0391 BFGS: 196 16:23:46 -10.127729 0.0379 BFGS: 197 16:23:46 -10.129592 0.0374 BFGS: 198 16:23:46 -10.130927 0.0373 BFGS: 199 16:23:46 -10.131701 0.0374 BFGS: 200 16:23:46 -10.132052 0.0373 BFGS: 201 16:23:46 -10.133224 0.0366 BFGS: 202 16:23:46 -10.134965 0.0350 BFGS: 203 16:23:46 -10.137275 0.0325 BFGS: 204 16:23:46 -10.138917 0.0303 BFGS: 205 16:23:46 -10.139464 0.0295 BFGS: 206 16:23:46 -10.139692 0.0294 BFGS: 207 16:23:46 -10.139980 0.0292 BFGS: 208 16:23:46 -10.140563 0.0282 BFGS: 209 16:23:46 -10.141541 0.0258 BFGS: 210 16:23:46 -10.142738 0.0243 BFGS: 211 16:23:46 -10.143546 0.0176 BFGS: 212 16:23:46 -10.143827 0.0159 BFGS: 213 16:23:46 -10.143922 0.0155 BFGS: 214 16:23:46 -10.144026 0.0151 BFGS: 215 16:23:46 -10.144225 0.0143 BFGS: 216 16:23:46 -10.144558 0.0128 BFGS: 217 16:23:46 -10.144962 0.0128 BFGS: 218 16:23:46 -10.145222 0.0117 BFGS: 219 16:23:46 -10.145304 0.0105 BFGS: 220 16:23:46 -10.145332 0.0100 BFGS: 221 16:23:46 -10.145371 0.0097 BFGS: 222 16:23:46 -10.145461 0.0095 BFGS: 223 16:23:46 -10.145635 0.0087 BFGS: 224 16:23:46 -10.145881 0.0081 BFGS: 225 16:23:46 -10.146070 0.0084 BFGS: 226 16:23:46 -10.146135 0.0090 BFGS: 227 16:23:46 -10.146151 0.0093 BFGS: 228 16:23:46 -10.146166 0.0094 BFGS: 229 16:23:46 -10.146202 0.0094 BFGS: 230 16:23:46 -10.146267 0.0090 BFGS: 231 16:23:46 -10.146351 0.0081 BFGS: 232 16:23:46 -10.146405 0.0071 BFGS: 233 16:23:46 -10.146422 0.0066 BFGS: 234 16:23:46 -10.146428 0.0065 BFGS: 235 16:23:46 -10.146437 0.0063 BFGS: 236 16:23:46 -10.146459 0.0058 BFGS: 237 16:23:46 -10.146502 0.0047 BFGS: 238 16:23:46 -10.146561 0.0034 BFGS: 239 16:23:46 -10.146604 0.0026 BFGS: 240 16:23:46 -10.146617 0.0027 BFGS: 241 16:23:46 -10.146620 0.0028 BFGS: 242 16:23:46 -10.146622 0.0027 BFGS: 243 16:23:46 -10.146628 0.0025 BFGS: 244 16:23:46 -10.146638 0.0021 BFGS: 245 16:23:47 -10.146652 0.0015 BFGS: 246 16:23:47 -10.146662 0.0012 BFGS: 247 16:23:47 -10.146664 0.0009 BFGS: 248 16:23:47 -10.146665 0.0007 BFGS: 249 16:23:47 -10.146665 0.0007 BFGS: 250 16:23:47 -10.146665 0.0006 BFGS: 251 16:23:47 -10.146666 0.0005 BFGS: 252 16:23:47 -10.146668 0.0005 BFGS: 253 16:23:47 -10.146669 0.0005 BFGS: 254 16:23:47 -10.146669 0.0004 BFGS: 255 16:23:47 -10.146669 0.0004 BFGS: 256 16:23:47 -10.146669 0.0004 BFGS: 257 16:23:47 -10.146669 0.0003 BFGS: 258 16:23:47 -10.146670 0.0002 BFGS: 259 16:23:47 -10.146670 0.0002 BFGS: 260 16:23:47 -10.146670 0.0002 BFGS: 261 16:23:47 -10.146670 0.0001 BFGS: 262 16:23:47 -10.146670 0.0001 BFGS: 263 16:23:47 -10.146670 0.0001 BFGS: 264 16:23:47 -10.146670 0.0001 BFGS: 265 16:23:47 -10.146670 0.0001 BFGS: 266 16:23:47 -10.146670 0.0001 BFGS: 267 16:23:47 -10.146670 0.0001 BFGS: 268 16:23:47 -10.146670 0.0000 BFGS: 269 16:23:47 -10.146670 0.0000 BFGS: 270 16:23:47 -10.146670 0.0000 BFGS: 271 16:23:47 -10.146670 0.0000 BFGS: 272 16:23:47 -10.146670 0.0000 BFGS: 273 16:23:47 -10.146670 0.0000 BFGS: 274 16:23:47 -10.146670 0.0000 BFGS: 275 16:23:47 -10.146670 0.0000 BFGS: 276 16:23:47 -10.146670 0.0000 BFGS: 277 16:23:47 -10.146670 0.0000 BFGS: 278 16:23:47 -10.146670 0.0000 BFGS: 279 16:23:47 -10.146670 0.0000 BFGS: 280 16:23:47 -10.146670 0.0000 BFGS: 281 16:23:47 -10.146670 0.0000 BFGS: 282 16:23:47 -10.146670 0.0000 BFGS: 283 16:23:47 -10.146670 0.0000 BFGS: 284 16:23:47 -10.146670 0.0000 BFGS: 285 16:23:47 -10.146670 0.0000 BFGS: 286 16:23:47 -10.146670 0.0000 BFGS: 287 16:23:47 -10.146670 0.0000 BFGS: 288 16:23:47 -10.146670 0.0000 Minimization converged after 288 steps. Maximum force component: 1.0085531903946563e-08 eV/Angstrom Maximum stress component: 8.687872977024347e-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', 'S', 'S', 'S', 'S'] basis = [[6.25000000e-01 1.25000000e-01 1.25000000e-01] [3.75000000e-01 6.25000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 8.75000000e-01] [6.25000000e-01 3.75000000e-01 6.25000000e-01] [5.00000000e-01 3.75000001e-01 7.50000000e-01] [5.00000000e-01 8.75000001e-01 7.50000000e-01] [5.00000000e-01 6.24999999e-01 2.50000000e-01] [5.00000000e-01 1.24999999e-01 2.50000000e-01] [7.50000000e-01 1.25000002e-01 1.02079226e-12] [2.50000000e-01 6.25000002e-01 5.00000000e-01] [2.50000000e-01 8.74999998e-01 1.00000000e+00] [7.50000000e-01 3.74999998e-01 5.00000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [3.75000000e-01 3.75000000e-01 8.75000000e-01] [6.25000000e-01 8.75000000e-01 6.25000000e-01] [8.75000000e-01 3.75000001e-01 3.75000000e-01] [1.25000000e-01 8.75000001e-01 1.25000000e-01] [1.25000000e-01 6.24999999e-01 6.25000000e-01] [8.75000000e-01 1.24999999e-01 8.75000000e-01] [7.50000000e-01 6.25000002e-01 4.27773001e-10] [2.50000000e-01 1.25000002e-01 5.00000000e-01] [2.50000000e-01 3.74999998e-01 1.00000000e+00] [7.50000000e-01 8.74999998e-01 5.00000000e-01] [9.99999999e-01 3.75000002e-01 2.49999998e-01] [6.77100730e-10 8.75000002e-01 2.50000002e-01] [6.77100690e-10 6.24999998e-01 7.50000002e-01] [9.99999999e-01 1.24999998e-01 7.49999998e-01]] cellpar = Cell([[16.571954743222467, 1.161774847925896e-17, 0.03166966873735565], [7.403348336459492e-18, 6.378559999572757, 8.669750465611513e-17], [-7.992359741934712, 6.625592573879237e-17, 6.928835531819337]]) forces = [[ 1.72481755e-09 -1.68136955e-09 4.11719914e-10] [-1.72481755e-09 -1.68136955e-09 -4.11719914e-10] [-1.72481755e-09 1.68136955e-09 -4.11719914e-10] [ 1.72481755e-09 1.68136955e-09 4.11719914e-10] [ 5.80976995e-09 -6.35880544e-10 -6.23518654e-09] [-5.80976995e-09 -6.35880544e-10 6.23518654e-09] [-5.80976995e-09 6.35880544e-10 6.23518654e-09] [ 5.80976995e-09 6.35880544e-10 -6.23518654e-09] [-3.65681890e-09 -1.00855319e-08 -3.09679977e-09] [ 3.65681890e-09 -1.00855319e-08 3.09679977e-09] [ 3.65681890e-09 1.00855319e-08 3.09679977e-09] [-3.65681890e-09 1.00855319e-08 -3.09679977e-09] [ 1.20163142e-09 3.94945446e-09 1.47790641e-09] [-1.20163142e-09 3.94945446e-09 -1.47790641e-09] [-1.20163142e-09 -3.94945446e-09 -1.47790641e-09] [ 1.20163142e-09 -3.94945446e-09 1.47790641e-09] [-4.86422046e-09 -2.01106257e-09 3.44802762e-09] [ 4.86422046e-09 -2.01106257e-09 -3.44802762e-09] [ 4.86422046e-09 2.01106257e-09 -3.44802762e-09] [-4.86422046e-09 2.01106257e-09 3.44802762e-09] [-1.94032581e-10 1.51695185e-09 -3.69325873e-09] [ 1.94032581e-10 1.51695185e-09 3.69325873e-09] [ 1.94032581e-10 -1.51695185e-09 3.69325873e-09] [-1.94032581e-10 -1.51695185e-09 -3.69325873e-09] [ 6.99729951e-09 -2.00294157e-09 6.37486200e-09] [-6.99729951e-09 -2.00294157e-09 -6.37486200e-09] [-6.99729951e-09 2.00294157e-09 -6.37486200e-09] [ 6.99729951e-09 2.00294157e-09 6.37486200e-09]] stress = [ 4.88359205e-11 -4.60734259e-11 -8.68787298e-11 -2.53489286e-29 1.07891405e-11 -6.27532702e-29] energy per atom = -0.36238107483465215 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0