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 15:33:44 33.517931 6.112774 BFGS: 1 15:33:44 26.374657 4.843408 BFGS: 2 15:33:44 20.442454 3.968360 BFGS: 3 15:33:44 15.590192 3.286998 BFGS: 4 15:33:44 11.595947 2.730266 BFGS: 5 15:33:44 8.284586 2.264795 BFGS: 6 15:33:44 5.538272 1.872833 BFGS: 7 15:33:44 3.270224 1.556574 BFGS: 8 15:33:44 1.397740 1.300926 BFGS: 9 15:33:44 -0.143599 1.086380 BFGS: 10 15:33:44 -1.402557 0.901310 BFGS: 11 15:33:44 -2.415514 0.751361 BFGS: 12 15:33:44 -3.211296 0.631130 BFGS: 13 15:33:44 -3.816131 0.516791 BFGS: 14 15:33:44 -4.254790 0.408933 BFGS: 15 15:33:44 -4.548742 0.308096 BFGS: 16 15:33:44 -4.720141 0.304262 BFGS: 17 15:33:44 -4.798430 0.351946 BFGS: 18 15:33:45 -4.830825 0.358287 BFGS: 19 15:33:45 -4.944547 0.343758 BFGS: 20 15:33:45 -5.073817 0.301437 BFGS: 21 15:33:45 -5.201865 0.289386 BFGS: 22 15:33:45 -5.325293 0.289152 BFGS: 23 15:33:45 -5.433952 0.299583 BFGS: 24 15:33:45 -5.512960 0.384342 BFGS: 25 15:33:45 -5.560585 0.456277 BFGS: 26 15:33:45 -5.618684 0.499331 BFGS: 27 15:33:45 -5.696867 0.517669 BFGS: 28 15:33:45 -5.785025 0.516694 BFGS: 29 15:33:45 -5.880426 0.501078 BFGS: 30 15:33:45 -5.981367 0.473063 BFGS: 31 15:33:45 -6.086606 0.434346 BFGS: 32 15:33:45 -6.194996 0.387093 BFGS: 33 15:33:45 -6.305206 0.369976 BFGS: 34 15:33:45 -6.415320 0.408816 BFGS: 35 15:33:45 -6.520245 0.439133 BFGS: 36 15:33:45 -6.608632 0.453101 BFGS: 37 15:33:45 -6.678593 0.444993 BFGS: 38 15:33:45 -6.733630 0.411329 BFGS: 39 15:33:45 -6.792152 0.367540 BFGS: 40 15:33:45 -6.896786 0.339839 BFGS: 41 15:33:45 -7.009280 0.327067 BFGS: 42 15:33:45 -7.115282 0.342526 BFGS: 43 15:33:45 -7.214349 0.355065 BFGS: 44 15:33:45 -7.306086 0.365235 BFGS: 45 15:33:45 -7.389614 0.373323 BFGS: 46 15:33:45 -7.463909 0.379485 BFGS: 47 15:33:45 -7.528147 0.383815 BFGS: 48 15:33:45 -7.582022 0.386396 BFGS: 49 15:33:45 -7.626031 0.387332 BFGS: 50 15:33:45 -7.661669 0.386785 BFGS: 51 15:33:45 -7.691443 0.385003 BFGS: 52 15:33:45 -7.718434 0.382324 BFGS: 53 15:33:45 -7.745391 0.379145 BFGS: 54 15:33:45 -7.774006 0.375854 BFGS: 55 15:33:45 -7.804932 0.372750 BFGS: 56 15:33:45 -7.838178 0.370015 BFGS: 57 15:33:45 -7.873451 0.367715 BFGS: 58 15:33:45 -7.910329 0.365838 BFGS: 59 15:33:45 -7.948344 0.364324 BFGS: 60 15:33:45 -7.987012 0.363087 BFGS: 61 15:33:45 -8.025848 0.362033 BFGS: 62 15:33:46 -8.064382 0.361072 BFGS: 63 15:33:46 -8.102163 0.360118 BFGS: 64 15:33:46 -8.138779 0.359098 BFGS: 65 15:33:46 -8.173862 0.357947 BFGS: 66 15:33:46 -8.207115 0.356619 BFGS: 67 15:33:46 -8.238326 0.355088 BFGS: 68 15:33:46 -8.267390 0.353355 BFGS: 69 15:33:46 -8.294329 0.351454 BFGS: 70 15:33:46 -8.319304 0.349445 BFGS: 71 15:33:46 -8.342612 0.347402 BFGS: 72 15:33:46 -8.364652 0.345395 BFGS: 73 15:33:46 -8.385864 0.343474 BFGS: 74 15:33:46 -8.406666 0.341662 BFGS: 75 15:33:46 -8.427397 0.339952 BFGS: 76 15:33:46 -8.448301 0.338320 BFGS: 77 15:33:46 -8.469540 0.336725 BFGS: 78 15:33:46 -8.491211 0.335123 BFGS: 79 15:33:46 -8.513370 0.333466 BFGS: 80 15:33:46 -8.536050 0.331707 BFGS: 81 15:33:46 -8.559268 0.329801 BFGS: 82 15:33:46 -8.583034 0.327709 BFGS: 83 15:33:46 -8.607352 0.325394 BFGS: 84 15:33:46 -8.632221 0.322824 BFGS: 85 15:33:46 -8.657636 0.319973 BFGS: 86 15:33:46 -8.683586 0.316818 BFGS: 87 15:33:46 -8.710050 0.313340 BFGS: 88 15:33:46 -8.737001 0.309524 BFGS: 89 15:33:46 -8.764399 0.305359 BFGS: 90 15:33:46 -8.792191 0.300835 BFGS: 91 15:33:46 -8.820312 0.295945 BFGS: 92 15:33:46 -8.848679 0.290685 BFGS: 93 15:33:46 -8.877191 0.285051 BFGS: 94 15:33:46 -8.905728 0.279040 BFGS: 95 15:33:46 -8.934149 0.272648 BFGS: 96 15:33:46 -8.962289 0.265875 BFGS: 97 15:33:46 -8.989958 0.258717 BFGS: 98 15:33:46 -9.016939 0.251173 BFGS: 99 15:33:46 -9.042990 0.243241 BFGS: 100 15:33:46 -9.067839 0.234923 BFGS: 101 15:33:46 -9.091188 0.226220 BFGS: 102 15:33:46 -9.112724 0.217143 BFGS: 103 15:33:46 -9.132134 0.207717 BFGS: 104 15:33:46 -9.149162 0.197995 BFGS: 105 15:33:46 -9.163756 0.188104 BFGS: 106 15:33:46 -9.176538 0.178371 BFGS: 107 15:33:46 -9.189833 0.173557 BFGS: 108 15:33:46 -9.208149 0.175120 BFGS: 109 15:33:46 -9.245488 0.179811 BFGS: 110 15:33:46 -9.283092 0.184254 BFGS: 111 15:33:46 -9.312409 0.187715 BFGS: 112 15:33:46 -9.332011 0.186434 BFGS: 113 15:33:46 -9.345579 0.181525 BFGS: 114 15:33:46 -9.357127 0.175530 BFGS: 115 15:33:46 -9.367515 0.169096 BFGS: 116 15:33:47 -9.377053 0.162469 BFGS: 117 15:33:47 -9.385913 0.157452 BFGS: 118 15:33:47 -9.394247 0.159730 BFGS: 119 15:33:47 -9.402218 0.165307 BFGS: 120 15:33:47 -9.410007 0.170680 BFGS: 121 15:33:47 -9.417795 0.175816 BFGS: 122 15:33:47 -9.425754 0.180690 BFGS: 123 15:33:47 -9.434031 0.185287 BFGS: 124 15:33:47 -9.442743 0.189599 BFGS: 125 15:33:47 -9.451975 0.193624 BFGS: 126 15:33:47 -9.461782 0.197365 BFGS: 127 15:33:47 -9.472197 0.200826 BFGS: 128 15:33:47 -9.483236 0.204011 BFGS: 129 15:33:47 -9.494901 0.206925 BFGS: 130 15:33:47 -9.507184 0.209570 BFGS: 131 15:33:47 -9.520073 0.211948 BFGS: 132 15:33:47 -9.533550 0.214059 BFGS: 133 15:33:47 -9.547595 0.215901 BFGS: 134 15:33:47 -9.562185 0.217468 BFGS: 135 15:33:47 -9.577295 0.218755 BFGS: 136 15:33:47 -9.592899 0.219752 BFGS: 137 15:33:47 -9.608967 0.220447 BFGS: 138 15:33:47 -9.625469 0.220827 BFGS: 139 15:33:47 -9.642372 0.220875 BFGS: 140 15:33:47 -9.659640 0.220571 BFGS: 141 15:33:47 -9.677233 0.219892 BFGS: 142 15:33:47 -9.695111 0.218811 BFGS: 143 15:33:47 -9.713227 0.217296 BFGS: 144 15:33:47 -9.731532 0.215313 BFGS: 145 15:33:47 -9.749970 0.212821 BFGS: 146 15:33:47 -9.768481 0.209772 BFGS: 147 15:33:47 -9.786999 0.206111 BFGS: 148 15:33:47 -9.805450 0.201773 BFGS: 149 15:33:47 -9.823753 0.196682 BFGS: 150 15:33:47 -9.841818 0.190739 BFGS: 151 15:33:47 -9.859547 0.183817 BFGS: 152 15:33:47 -9.876837 0.175733 BFGS: 153 15:33:47 -9.893588 0.166193 BFGS: 154 15:33:47 -9.909163 0.155138 BFGS: 155 15:33:47 -9.922172 0.145741 BFGS: 156 15:33:48 -9.933783 0.143967 BFGS: 157 15:33:48 -9.945908 0.139720 BFGS: 158 15:33:48 -9.961334 0.130868 BFGS: 159 15:33:48 -9.977671 0.117778 BFGS: 160 15:33:48 -9.991198 0.106753 BFGS: 161 15:33:48 -10.004605 0.098079 BFGS: 162 15:33:48 -10.018640 0.096314 BFGS: 163 15:33:48 -10.026225 0.098430 BFGS: 164 15:33:48 -10.033424 0.099623 BFGS: 165 15:33:48 -10.037768 0.098870 BFGS: 166 15:33:49 -10.041183 0.096935 BFGS: 167 15:33:49 -10.043941 0.094033 BFGS: 168 15:33:49 -10.046206 0.090152 BFGS: 169 15:33:49 -10.048435 0.084931 BFGS: 170 15:33:49 -10.051305 0.079268 BFGS: 171 15:33:49 -10.056686 0.071327 BFGS: 172 15:33:49 -10.063607 0.063450 BFGS: 173 15:33:49 -10.071627 0.055624 BFGS: 174 15:33:49 -10.077234 0.072083 BFGS: 175 15:33:49 -10.078867 0.073563 BFGS: 176 15:33:49 -10.079963 0.068081 BFGS: 177 15:33:49 -10.081380 0.057892 BFGS: 178 15:33:49 -10.084082 0.057833 BFGS: 179 15:33:49 -10.088917 0.058611 BFGS: 180 15:33:50 -10.093560 0.054930 BFGS: 181 15:33:50 -10.096677 0.049945 BFGS: 182 15:33:50 -10.098862 0.048136 BFGS: 183 15:33:50 -10.100225 0.051062 BFGS: 184 15:33:50 -10.100970 0.053067 BFGS: 185 15:33:50 -10.101922 0.054401 BFGS: 186 15:33:50 -10.104165 0.055796 BFGS: 187 15:33:50 -10.107284 0.056155 BFGS: 188 15:33:50 -10.111375 0.054983 BFGS: 189 15:33:50 -10.115592 0.051339 BFGS: 190 15:33:50 -10.117367 0.047627 BFGS: 191 15:33:50 -10.118054 0.045844 BFGS: 192 15:33:50 -10.118674 0.044699 BFGS: 193 15:33:50 -10.119640 0.043619 BFGS: 194 15:33:50 -10.121810 0.041737 BFGS: 195 15:33:50 -10.125321 0.039088 BFGS: 196 15:33:50 -10.127729 0.037899 BFGS: 197 15:33:51 -10.129592 0.037420 BFGS: 198 15:33:51 -10.130927 0.037310 BFGS: 199 15:33:51 -10.131701 0.037362 BFGS: 200 15:33:51 -10.132052 0.037274 BFGS: 201 15:33:51 -10.133224 0.036564 BFGS: 202 15:33:51 -10.134965 0.035018 BFGS: 203 15:33:51 -10.137275 0.032517 BFGS: 204 15:33:51 -10.138917 0.030310 BFGS: 205 15:33:51 -10.139464 0.029550 BFGS: 206 15:33:51 -10.139692 0.029392 BFGS: 207 15:33:51 -10.139980 0.029154 BFGS: 208 15:33:51 -10.140563 0.028221 BFGS: 209 15:33:51 -10.141541 0.025765 BFGS: 210 15:33:51 -10.142738 0.024338 BFGS: 211 15:33:51 -10.143546 0.017558 BFGS: 212 15:33:51 -10.143827 0.015879 BFGS: 213 15:33:51 -10.143922 0.015454 BFGS: 214 15:33:52 -10.144026 0.015072 BFGS: 215 15:33:52 -10.144225 0.014269 BFGS: 216 15:33:52 -10.144558 0.012761 BFGS: 217 15:33:52 -10.144962 0.012827 BFGS: 218 15:33:52 -10.145222 0.011663 BFGS: 219 15:33:52 -10.145304 0.010494 BFGS: 220 15:33:52 -10.145332 0.010017 BFGS: 221 15:33:52 -10.145371 0.009691 BFGS: 222 15:33:52 -10.145461 0.009511 BFGS: 223 15:33:52 -10.145635 0.008732 BFGS: 224 15:33:52 -10.145881 0.008130 BFGS: 225 15:33:52 -10.146070 0.008363 BFGS: 226 15:33:52 -10.146135 0.008995 BFGS: 227 15:33:52 -10.146151 0.009278 BFGS: 228 15:33:52 -10.146166 0.009395 BFGS: 229 15:33:52 -10.146202 0.009405 BFGS: 230 15:33:52 -10.146267 0.009050 BFGS: 231 15:33:52 -10.146351 0.008103 BFGS: 232 15:33:53 -10.146405 0.007059 BFGS: 233 15:33:53 -10.146422 0.006589 BFGS: 234 15:33:53 -10.146428 0.006461 BFGS: 235 15:33:53 -10.146437 0.006276 BFGS: 236 15:33:53 -10.146459 0.005799 BFGS: 237 15:33:53 -10.146502 0.004736 BFGS: 238 15:33:53 -10.146561 0.003401 BFGS: 239 15:33:53 -10.146604 0.002637 BFGS: 240 15:33:53 -10.146617 0.002730 BFGS: 241 15:33:53 -10.146620 0.002788 BFGS: 242 15:33:53 -10.146622 0.002729 BFGS: 243 15:33:53 -10.146628 0.002496 BFGS: 244 15:33:53 -10.146638 0.002103 BFGS: 245 15:33:53 -10.146652 0.001476 BFGS: 246 15:33:54 -10.146662 0.001168 BFGS: 247 15:33:54 -10.146664 0.000865 BFGS: 248 15:33:54 -10.146665 0.000737 BFGS: 249 15:33:54 -10.146665 0.000679 BFGS: 250 15:33:54 -10.146665 0.000563 BFGS: 251 15:33:54 -10.146666 0.000459 BFGS: 252 15:33:54 -10.146668 0.000494 BFGS: 253 15:33:54 -10.146669 0.000450 BFGS: 254 15:33:54 -10.146669 0.000446 BFGS: 255 15:33:54 -10.146669 0.000430 BFGS: 256 15:33:54 -10.146669 0.000405 BFGS: 257 15:33:54 -10.146669 0.000335 BFGS: 258 15:33:54 -10.146670 0.000210 BFGS: 259 15:33:54 -10.146670 0.000182 BFGS: 260 15:33:54 -10.146670 0.000158 BFGS: 261 15:33:54 -10.146670 0.000129 BFGS: 262 15:33:55 -10.146670 0.000120 BFGS: 263 15:33:55 -10.146670 0.000108 BFGS: 264 15:33:55 -10.146670 0.000113 BFGS: 265 15:33:55 -10.146670 0.000112 BFGS: 266 15:33:55 -10.146670 0.000088 BFGS: 267 15:33:55 -10.146670 0.000062 BFGS: 268 15:33:55 -10.146670 0.000046 BFGS: 269 15:33:55 -10.146670 0.000045 BFGS: 270 15:33:55 -10.146670 0.000045 BFGS: 271 15:33:55 -10.146670 0.000045 BFGS: 272 15:33:55 -10.146670 0.000042 BFGS: 273 15:33:55 -10.146670 0.000033 BFGS: 274 15:33:55 -10.146670 0.000019 BFGS: 275 15:33:55 -10.146670 0.000012 BFGS: 276 15:33:55 -10.146670 0.000011 BFGS: 277 15:33:55 -10.146670 0.000011 BFGS: 278 15:33:56 -10.146670 0.000012 BFGS: 279 15:33:56 -10.146670 0.000012 BFGS: 280 15:33:56 -10.146670 0.000012 BFGS: 281 15:33:56 -10.146670 0.000014 BFGS: 282 15:33:56 -10.146670 0.000016 BFGS: 283 15:33:56 -10.146670 0.000010 BFGS: 284 15:33:56 -10.146670 0.000003 BFGS: 285 15:33:56 -10.146670 0.000000 BFGS: 286 15:33:56 -10.146670 0.000000 BFGS: 287 15:33:56 -10.146670 0.000000 BFGS: 288 15:33:56 -10.146670 0.000000 Minimization converged after 288 steps. Maximum force component: 1.0085530565508788e-08 eV/Angstrom Maximum stress component: 8.687873711181684e-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 1.02059541e-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 4.27773225e-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] [6.77100061e-10 8.75000002e-01 2.50000002e-01] [6.77101387e-10 6.24999998e-01 7.50000002e-01] [9.99999999e-01 1.24999998e-01 7.49999998e-01]] cellpar = Cell([[16.571954743222474, -3.488015218528189e-18, 0.03166966873157656], [-1.8090684911654514e-18, 6.378559999572757, 3.099586903283286e-17], [-7.992359741932293, 2.7702432987987866e-17, 6.928835531822125]]) forces = [[ 1.72481542e-09 -1.68137036e-09 4.11722173e-10] [-1.72481542e-09 -1.68137036e-09 -4.11722173e-10] [-1.72481542e-09 1.68137036e-09 -4.11722173e-10] [ 1.72481542e-09 1.68137036e-09 4.11722173e-10] [ 5.80977022e-09 -6.35881103e-10 -6.23518405e-09] [-5.80977022e-09 -6.35881103e-10 6.23518405e-09] [-5.80977022e-09 6.35881103e-10 6.23518405e-09] [ 5.80977022e-09 6.35881103e-10 -6.23518405e-09] [-3.65681989e-09 -1.00855306e-08 -3.09679958e-09] [ 3.65681989e-09 -1.00855306e-08 3.09679958e-09] [ 3.65681989e-09 1.00855306e-08 3.09679958e-09] [-3.65681989e-09 1.00855306e-08 -3.09679958e-09] [ 1.20163110e-09 3.94945490e-09 1.47790597e-09] [-1.20163110e-09 3.94945490e-09 -1.47790597e-09] [-1.20163110e-09 -3.94945490e-09 -1.47790597e-09] [ 1.20163110e-09 -3.94945490e-09 1.47790597e-09] [-4.86421635e-09 -2.01106169e-09 3.44802699e-09] [ 4.86421635e-09 -2.01106169e-09 -3.44802699e-09] [ 4.86421635e-09 2.01106169e-09 -3.44802699e-09] [-4.86421635e-09 2.01106169e-09 3.44802699e-09] [-1.94032477e-10 1.51695080e-09 -3.69325903e-09] [ 1.94032477e-10 1.51695080e-09 3.69325903e-09] [ 1.94032477e-10 -1.51695080e-09 3.69325903e-09] [-1.94032477e-10 -1.51695080e-09 -3.69325903e-09] [ 6.99729925e-09 -2.00294137e-09 6.37486301e-09] [-6.99729925e-09 -2.00294137e-09 -6.37486301e-09] [-6.99729925e-09 2.00294137e-09 -6.37486301e-09] [ 6.99729925e-09 2.00294137e-09 6.37486301e-09]] stress = [ 4.88358925e-11 -4.60734199e-11 -8.68787371e-11 6.19421966e-30 1.07891488e-11 1.53342645e-29] energy per atom = -0.3623810748346522 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0