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 09:38:57 33.517931 6.112774 BFGS: 1 09:38:57 26.374657 4.843408 BFGS: 2 09:38:57 20.442454 3.968360 BFGS: 3 09:38:57 15.590192 3.286998 BFGS: 4 09:38:57 11.595947 2.730266 BFGS: 5 09:38:57 8.284586 2.264795 BFGS: 6 09:38:57 5.538272 1.872833 BFGS: 7 09:38:57 3.270224 1.556574 BFGS: 8 09:38:57 1.397740 1.300926 BFGS: 9 09:38:57 -0.143599 1.086380 BFGS: 10 09:38:57 -1.402557 0.901310 BFGS: 11 09:38:57 -2.415514 0.751361 BFGS: 12 09:38:57 -3.211296 0.631130 BFGS: 13 09:38:57 -3.816131 0.516791 BFGS: 14 09:38:57 -4.254790 0.408933 BFGS: 15 09:38:57 -4.548742 0.308096 BFGS: 16 09:38:57 -4.720141 0.304262 BFGS: 17 09:38:57 -4.798430 0.351946 BFGS: 18 09:38:57 -4.830825 0.358287 BFGS: 19 09:38:57 -4.944547 0.343758 BFGS: 20 09:38:57 -5.073817 0.301437 BFGS: 21 09:38:57 -5.201865 0.289386 BFGS: 22 09:38:57 -5.325293 0.289152 BFGS: 23 09:38:57 -5.433952 0.299583 BFGS: 24 09:38:57 -5.512960 0.384342 BFGS: 25 09:38:57 -5.560585 0.456277 BFGS: 26 09:38:57 -5.618684 0.499331 BFGS: 27 09:38:57 -5.696867 0.517669 BFGS: 28 09:38:57 -5.785025 0.516694 BFGS: 29 09:38:57 -5.880426 0.501078 BFGS: 30 09:38:57 -5.981367 0.473063 BFGS: 31 09:38:57 -6.086606 0.434346 BFGS: 32 09:38:57 -6.194996 0.387093 BFGS: 33 09:38:57 -6.305206 0.369976 BFGS: 34 09:38:57 -6.415320 0.408816 BFGS: 35 09:38:57 -6.520245 0.439133 BFGS: 36 09:38:57 -6.608632 0.453101 BFGS: 37 09:38:57 -6.678593 0.444993 BFGS: 38 09:38:57 -6.733630 0.411329 BFGS: 39 09:38:57 -6.792152 0.367540 BFGS: 40 09:38:57 -6.896786 0.339839 BFGS: 41 09:38:57 -7.009280 0.327067 BFGS: 42 09:38:57 -7.115282 0.342526 BFGS: 43 09:38:57 -7.214349 0.355065 BFGS: 44 09:38:57 -7.306086 0.365235 BFGS: 45 09:38:57 -7.389614 0.373323 BFGS: 46 09:38:57 -7.463909 0.379485 BFGS: 47 09:38:58 -7.528147 0.383815 BFGS: 48 09:38:58 -7.582022 0.386396 BFGS: 49 09:38:58 -7.626031 0.387332 BFGS: 50 09:38:58 -7.661669 0.386785 BFGS: 51 09:38:58 -7.691443 0.385003 BFGS: 52 09:38:58 -7.718434 0.382324 BFGS: 53 09:38:58 -7.745391 0.379145 BFGS: 54 09:38:58 -7.774006 0.375854 BFGS: 55 09:38:58 -7.804932 0.372750 BFGS: 56 09:38:58 -7.838178 0.370015 BFGS: 57 09:38:58 -7.873451 0.367715 BFGS: 58 09:38:58 -7.910329 0.365838 BFGS: 59 09:38:58 -7.948344 0.364324 BFGS: 60 09:38:58 -7.987012 0.363087 BFGS: 61 09:38:58 -8.025848 0.362033 BFGS: 62 09:38:58 -8.064382 0.361072 BFGS: 63 09:38:58 -8.102163 0.360118 BFGS: 64 09:38:58 -8.138779 0.359098 BFGS: 65 09:38:58 -8.173862 0.357947 BFGS: 66 09:38:58 -8.207115 0.356619 BFGS: 67 09:38:58 -8.238326 0.355088 BFGS: 68 09:38:58 -8.267390 0.353355 BFGS: 69 09:38:58 -8.294329 0.351454 BFGS: 70 09:38:59 -8.319304 0.349445 BFGS: 71 09:38:59 -8.342612 0.347402 BFGS: 72 09:38:59 -8.364652 0.345395 BFGS: 73 09:38:59 -8.385864 0.343474 BFGS: 74 09:38:59 -8.406666 0.341662 BFGS: 75 09:38:59 -8.427397 0.339952 BFGS: 76 09:38:59 -8.448301 0.338320 BFGS: 77 09:38:59 -8.469540 0.336725 BFGS: 78 09:38:59 -8.491211 0.335123 BFGS: 79 09:38:59 -8.513370 0.333466 BFGS: 80 09:38:59 -8.536050 0.331707 BFGS: 81 09:38:59 -8.559268 0.329801 BFGS: 82 09:38:59 -8.583034 0.327709 BFGS: 83 09:38:59 -8.607352 0.325394 BFGS: 84 09:39:00 -8.632221 0.322824 BFGS: 85 09:39:00 -8.657636 0.319973 BFGS: 86 09:39:00 -8.683586 0.316818 BFGS: 87 09:39:00 -8.710050 0.313340 BFGS: 88 09:39:00 -8.737001 0.309524 BFGS: 89 09:39:00 -8.764399 0.305359 BFGS: 90 09:39:00 -8.792191 0.300835 BFGS: 91 09:39:00 -8.820312 0.295945 BFGS: 92 09:39:00 -8.848679 0.290685 BFGS: 93 09:39:00 -8.877191 0.285051 BFGS: 94 09:39:00 -8.905728 0.279040 BFGS: 95 09:39:01 -8.934149 0.272648 BFGS: 96 09:39:01 -8.962289 0.265875 BFGS: 97 09:39:01 -8.989958 0.258717 BFGS: 98 09:39:01 -9.016939 0.251173 BFGS: 99 09:39:01 -9.042990 0.243241 BFGS: 100 09:39:01 -9.067839 0.234923 BFGS: 101 09:39:01 -9.091188 0.226220 BFGS: 102 09:39:01 -9.112724 0.217143 BFGS: 103 09:39:01 -9.132134 0.207717 BFGS: 104 09:39:01 -9.149162 0.197995 BFGS: 105 09:39:01 -9.163756 0.188104 BFGS: 106 09:39:01 -9.176538 0.178371 BFGS: 107 09:39:01 -9.189833 0.173557 BFGS: 108 09:39:01 -9.208149 0.175120 BFGS: 109 09:39:02 -9.245488 0.179811 BFGS: 110 09:39:02 -9.283092 0.184254 BFGS: 111 09:39:02 -9.312409 0.187715 BFGS: 112 09:39:02 -9.332011 0.186434 BFGS: 113 09:39:02 -9.345579 0.181525 BFGS: 114 09:39:02 -9.357127 0.175530 BFGS: 115 09:39:02 -9.367515 0.169096 BFGS: 116 09:39:02 -9.377053 0.162469 BFGS: 117 09:39:02 -9.385913 0.157452 BFGS: 118 09:39:02 -9.394247 0.159730 BFGS: 119 09:39:03 -9.402218 0.165307 BFGS: 120 09:39:03 -9.410007 0.170680 BFGS: 121 09:39:03 -9.417795 0.175816 BFGS: 122 09:39:03 -9.425754 0.180690 BFGS: 123 09:39:03 -9.434031 0.185287 BFGS: 124 09:39:03 -9.442743 0.189599 BFGS: 125 09:39:03 -9.451975 0.193624 BFGS: 126 09:39:03 -9.461782 0.197365 BFGS: 127 09:39:03 -9.472197 0.200826 BFGS: 128 09:39:03 -9.483236 0.204011 BFGS: 129 09:39:04 -9.494901 0.206925 BFGS: 130 09:39:04 -9.507184 0.209570 BFGS: 131 09:39:04 -9.520073 0.211948 BFGS: 132 09:39:04 -9.533550 0.214059 BFGS: 133 09:39:04 -9.547595 0.215901 BFGS: 134 09:39:04 -9.562185 0.217468 BFGS: 135 09:39:04 -9.577295 0.218755 BFGS: 136 09:39:04 -9.592899 0.219752 BFGS: 137 09:39:04 -9.608967 0.220447 BFGS: 138 09:39:04 -9.625469 0.220827 BFGS: 139 09:39:04 -9.642372 0.220875 BFGS: 140 09:39:05 -9.659640 0.220571 BFGS: 141 09:39:05 -9.677233 0.219892 BFGS: 142 09:39:05 -9.695111 0.218811 BFGS: 143 09:39:05 -9.713227 0.217296 BFGS: 144 09:39:05 -9.731532 0.215313 BFGS: 145 09:39:05 -9.749970 0.212821 BFGS: 146 09:39:05 -9.768481 0.209772 BFGS: 147 09:39:05 -9.786999 0.206111 BFGS: 148 09:39:05 -9.805450 0.201773 BFGS: 149 09:39:05 -9.823753 0.196682 BFGS: 150 09:39:05 -9.841818 0.190739 BFGS: 151 09:39:05 -9.859547 0.183817 BFGS: 152 09:39:06 -9.876837 0.175733 BFGS: 153 09:39:06 -9.893588 0.166193 BFGS: 154 09:39:06 -9.909163 0.155138 BFGS: 155 09:39:06 -9.922172 0.145741 BFGS: 156 09:39:06 -9.933783 0.143967 BFGS: 157 09:39:06 -9.945908 0.139720 BFGS: 158 09:39:06 -9.961334 0.130868 BFGS: 159 09:39:06 -9.977671 0.117778 BFGS: 160 09:39:06 -9.991198 0.106753 BFGS: 161 09:39:06 -10.004605 0.098079 BFGS: 162 09:39:07 -10.018640 0.096314 BFGS: 163 09:39:07 -10.026225 0.098430 BFGS: 164 09:39:07 -10.033424 0.099623 BFGS: 165 09:39:07 -10.037768 0.098870 BFGS: 166 09:39:07 -10.041183 0.096935 BFGS: 167 09:39:07 -10.043941 0.094033 BFGS: 168 09:39:07 -10.046206 0.090152 BFGS: 169 09:39:07 -10.048435 0.084931 BFGS: 170 09:39:07 -10.051305 0.079268 BFGS: 171 09:39:07 -10.056686 0.071327 BFGS: 172 09:39:07 -10.063607 0.063450 BFGS: 173 09:39:07 -10.071627 0.055624 BFGS: 174 09:39:08 -10.077234 0.072083 BFGS: 175 09:39:08 -10.078867 0.073563 BFGS: 176 09:39:08 -10.079963 0.068081 BFGS: 177 09:39:08 -10.081380 0.057892 BFGS: 178 09:39:08 -10.084082 0.057833 BFGS: 179 09:39:08 -10.088917 0.058611 BFGS: 180 09:39:08 -10.093560 0.054930 BFGS: 181 09:39:08 -10.096677 0.049945 BFGS: 182 09:39:08 -10.098862 0.048136 BFGS: 183 09:39:08 -10.100225 0.051062 BFGS: 184 09:39:09 -10.100970 0.053067 BFGS: 185 09:39:09 -10.101922 0.054401 BFGS: 186 09:39:09 -10.104165 0.055796 BFGS: 187 09:39:09 -10.107284 0.056155 BFGS: 188 09:39:09 -10.111375 0.054983 BFGS: 189 09:39:09 -10.115592 0.051339 BFGS: 190 09:39:09 -10.117367 0.047627 BFGS: 191 09:39:09 -10.118054 0.045844 BFGS: 192 09:39:10 -10.118674 0.044699 BFGS: 193 09:39:10 -10.119640 0.043619 BFGS: 194 09:39:10 -10.121810 0.041737 BFGS: 195 09:39:10 -10.125321 0.039088 BFGS: 196 09:39:10 -10.127729 0.037899 BFGS: 197 09:39:10 -10.129592 0.037420 BFGS: 198 09:39:10 -10.130927 0.037310 BFGS: 199 09:39:11 -10.131701 0.037362 BFGS: 200 09:39:11 -10.132052 0.037274 BFGS: 201 09:39:11 -10.133224 0.036564 BFGS: 202 09:39:11 -10.134965 0.035018 BFGS: 203 09:39:11 -10.137275 0.032517 BFGS: 204 09:39:11 -10.138917 0.030310 BFGS: 205 09:39:11 -10.139464 0.029550 BFGS: 206 09:39:11 -10.139692 0.029392 BFGS: 207 09:39:11 -10.139980 0.029154 BFGS: 208 09:39:11 -10.140563 0.028221 BFGS: 209 09:39:12 -10.141541 0.025765 BFGS: 210 09:39:12 -10.142738 0.024338 BFGS: 211 09:39:12 -10.143546 0.017558 BFGS: 212 09:39:12 -10.143827 0.015879 BFGS: 213 09:39:12 -10.143922 0.015454 BFGS: 214 09:39:12 -10.144026 0.015072 BFGS: 215 09:39:12 -10.144225 0.014269 BFGS: 216 09:39:12 -10.144558 0.012761 BFGS: 217 09:39:12 -10.144962 0.012827 BFGS: 218 09:39:12 -10.145222 0.011663 BFGS: 219 09:39:13 -10.145304 0.010494 BFGS: 220 09:39:13 -10.145332 0.010017 BFGS: 221 09:39:13 -10.145371 0.009691 BFGS: 222 09:39:13 -10.145461 0.009511 BFGS: 223 09:39:13 -10.145635 0.008732 BFGS: 224 09:39:13 -10.145881 0.008130 BFGS: 225 09:39:13 -10.146070 0.008363 BFGS: 226 09:39:13 -10.146135 0.008995 BFGS: 227 09:39:13 -10.146151 0.009278 BFGS: 228 09:39:13 -10.146166 0.009395 BFGS: 229 09:39:13 -10.146202 0.009405 BFGS: 230 09:39:14 -10.146267 0.009050 BFGS: 231 09:39:14 -10.146351 0.008103 BFGS: 232 09:39:14 -10.146405 0.007059 BFGS: 233 09:39:14 -10.146422 0.006589 BFGS: 234 09:39:14 -10.146428 0.006461 BFGS: 235 09:39:14 -10.146437 0.006276 BFGS: 236 09:39:14 -10.146459 0.005799 BFGS: 237 09:39:14 -10.146502 0.004736 BFGS: 238 09:39:14 -10.146561 0.003401 BFGS: 239 09:39:15 -10.146604 0.002637 BFGS: 240 09:39:15 -10.146617 0.002730 BFGS: 241 09:39:15 -10.146620 0.002788 BFGS: 242 09:39:15 -10.146622 0.002729 BFGS: 243 09:39:15 -10.146628 0.002496 BFGS: 244 09:39:15 -10.146638 0.002103 BFGS: 245 09:39:15 -10.146652 0.001476 BFGS: 246 09:39:15 -10.146662 0.001168 BFGS: 247 09:39:15 -10.146664 0.000865 BFGS: 248 09:39:15 -10.146665 0.000737 BFGS: 249 09:39:15 -10.146665 0.000679 BFGS: 250 09:39:16 -10.146665 0.000563 BFGS: 251 09:39:16 -10.146666 0.000459 BFGS: 252 09:39:16 -10.146668 0.000494 BFGS: 253 09:39:16 -10.146669 0.000450 BFGS: 254 09:39:16 -10.146669 0.000446 BFGS: 255 09:39:16 -10.146669 0.000430 BFGS: 256 09:39:16 -10.146669 0.000405 BFGS: 257 09:39:16 -10.146669 0.000335 BFGS: 258 09:39:16 -10.146670 0.000210 BFGS: 259 09:39:16 -10.146670 0.000182 BFGS: 260 09:39:16 -10.146670 0.000158 BFGS: 261 09:39:17 -10.146670 0.000129 BFGS: 262 09:39:17 -10.146670 0.000120 BFGS: 263 09:39:17 -10.146670 0.000108 BFGS: 264 09:39:17 -10.146670 0.000113 BFGS: 265 09:39:17 -10.146670 0.000112 BFGS: 266 09:39:17 -10.146670 0.000088 BFGS: 267 09:39:17 -10.146670 0.000062 BFGS: 268 09:39:17 -10.146670 0.000046 BFGS: 269 09:39:18 -10.146670 0.000045 BFGS: 270 09:39:18 -10.146670 0.000045 BFGS: 271 09:39:18 -10.146670 0.000045 BFGS: 272 09:39:18 -10.146670 0.000042 BFGS: 273 09:39:18 -10.146670 0.000033 BFGS: 274 09:39:18 -10.146670 0.000019 BFGS: 275 09:39:18 -10.146670 0.000012 BFGS: 276 09:39:18 -10.146670 0.000011 BFGS: 277 09:39:18 -10.146670 0.000011 BFGS: 278 09:39:19 -10.146670 0.000012 BFGS: 279 09:39:19 -10.146670 0.000012 BFGS: 280 09:39:19 -10.146670 0.000012 BFGS: 281 09:39:19 -10.146670 0.000014 BFGS: 282 09:39:19 -10.146670 0.000016 BFGS: 283 09:39:19 -10.146670 0.000010 BFGS: 284 09:39:19 -10.146670 0.000003 BFGS: 285 09:39:19 -10.146670 0.000000 BFGS: 286 09:39:19 -10.146670 0.000000 BFGS: 287 09:39:20 -10.146670 0.000000 BFGS: 288 09:39:20 -10.146670 0.000000 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