element(s): ['S'] AFLOW prototype label: A_hP18_143_6d Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.9987', '0.48694846', '0.4402226', '0.55927412', '0.93389296', '0.57133261', '0.64134763', '0.21791859', '0.39658762', '0.32772842', '0.46316615', '0.45274589', '0.375669', '0.82080451', '0.79046428', '0.95552937', '0.44982258', '0.1023207', '0.2494633', '0.12839522'] model name: SW_MX2_WenShirodkarPlechac_2017_MoS__MO_201919462778_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S', 'S'] representative atom coordinates = [[0.4402226 0.55927412 0.93389296] [0.57133261 0.64134763 0.21791859] [0.39658762 0.32772842 0.46316615] [0.45274589 0.375669 0.82080451] [0.79046428 0.95552937 0.44982258] [0.1023207 0.2494633 0.12839522]] spacegroup = 143 cell = [[10.9987, 0, 0], [-5.49935, 9.5251536086039, 0], [0, 0, 5.3558]] ========================================= Step Time Energy fmax BFGS: 0 14:36:10 20.244326 6.2915 BFGS: 1 14:36:10 15.585358 5.0396 BFGS: 2 14:36:10 11.798247 4.1553 BFGS: 3 14:36:10 8.667151 3.4294 BFGS: 4 14:36:10 6.068598 2.8007 BFGS: 5 14:36:10 3.926045 2.2544 BFGS: 6 14:36:10 2.193102 1.8197 BFGS: 7 14:36:10 0.841632 1.4412 BFGS: 8 14:36:10 -0.180878 1.1082 BFGS: 9 14:36:10 -0.920304 0.8118 BFGS: 10 14:36:10 -1.418001 0.6569 BFGS: 11 14:36:10 -1.714228 0.5956 BFGS: 12 14:36:10 -1.856025 0.5563 BFGS: 13 14:36:10 -1.914169 0.5592 BFGS: 14 14:36:10 -2.014378 0.5377 BFGS: 15 14:36:10 -2.119717 0.4808 BFGS: 16 14:36:10 -2.228213 0.4526 BFGS: 17 14:36:10 -2.335188 0.4719 BFGS: 18 14:36:10 -2.436353 0.4828 BFGS: 19 14:36:10 -2.528878 0.4830 BFGS: 20 14:36:10 -2.611572 0.4760 BFGS: 21 14:36:10 -2.684452 0.4642 BFGS: 22 14:36:10 -2.748143 0.4484 BFGS: 23 14:36:10 -2.803485 0.4287 BFGS: 24 14:36:10 -2.851426 0.4052 BFGS: 25 14:36:10 -2.893037 0.3781 BFGS: 26 14:36:10 -2.929474 0.3484 BFGS: 27 14:36:10 -2.961990 0.3173 BFGS: 28 14:36:10 -2.992012 0.2859 BFGS: 29 14:36:10 -3.021163 0.2989 BFGS: 30 14:36:10 -3.051347 0.3074 BFGS: 31 14:36:10 -3.085002 0.3094 BFGS: 32 14:36:10 -3.125879 0.3028 BFGS: 33 14:36:10 -3.181604 0.2820 BFGS: 34 14:36:10 -3.248634 0.2399 BFGS: 35 14:36:10 -3.294583 0.2348 BFGS: 36 14:36:10 -3.322921 0.2217 BFGS: 37 14:36:10 -3.334886 0.1910 BFGS: 38 14:36:10 -3.348791 0.1701 BFGS: 39 14:36:10 -3.366251 0.1656 BFGS: 40 14:36:10 -3.389564 0.1660 BFGS: 41 14:36:10 -3.416534 0.1850 BFGS: 42 14:36:10 -3.437481 0.2164 BFGS: 43 14:36:10 -3.450682 0.2348 BFGS: 44 14:36:10 -3.460182 0.2355 BFGS: 45 14:36:10 -3.470408 0.2245 BFGS: 46 14:36:10 -3.490574 0.1959 BFGS: 47 14:36:10 -3.515518 0.1625 BFGS: 48 14:36:10 -3.543160 0.1618 BFGS: 49 14:36:10 -3.571054 0.1526 BFGS: 50 14:36:10 -3.595582 0.1277 BFGS: 51 14:36:10 -3.612722 0.0904 BFGS: 52 14:36:10 -3.617951 0.0666 BFGS: 53 14:36:10 -3.619434 0.0743 BFGS: 54 14:36:10 -3.622342 0.0824 BFGS: 55 14:36:10 -3.625898 0.0847 BFGS: 56 14:36:10 -3.634303 0.0846 BFGS: 57 14:36:10 -3.645104 0.0855 BFGS: 58 14:36:10 -3.653443 0.0892 BFGS: 59 14:36:10 -3.656482 0.0864 BFGS: 60 14:36:10 -3.658062 0.0801 BFGS: 61 14:36:10 -3.660689 0.0734 BFGS: 62 14:36:10 -3.666319 0.0720 BFGS: 63 14:36:10 -3.676001 0.0630 BFGS: 64 14:36:10 -3.686339 0.0725 BFGS: 65 14:36:10 -3.694321 0.0808 BFGS: 66 14:36:10 -3.696466 0.0754 BFGS: 67 14:36:10 -3.698544 0.0788 BFGS: 68 14:36:10 -3.703394 0.0872 BFGS: 69 14:36:10 -3.714504 0.1027 BFGS: 70 14:36:10 -3.726917 0.1135 BFGS: 71 14:36:10 -3.739690 0.1202 BFGS: 72 14:36:10 -3.752568 0.1244 BFGS: 73 14:36:10 -3.765358 0.1272 BFGS: 74 14:36:10 -3.778018 0.1293 BFGS: 75 14:36:10 -3.790608 0.1423 BFGS: 76 14:36:10 -3.803124 0.1580 BFGS: 77 14:36:10 -3.815582 0.1743 BFGS: 78 14:36:10 -3.828012 0.1908 BFGS: 79 14:36:10 -3.840437 0.2072 BFGS: 80 14:36:10 -3.852850 0.2230 BFGS: 81 14:36:10 -3.865197 0.2380 BFGS: 82 14:36:10 -3.877367 0.2517 BFGS: 83 14:36:10 -3.889147 0.2640 BFGS: 84 14:36:10 -3.900222 0.2745 BFGS: 85 14:36:10 -3.910314 0.2831 BFGS: 86 14:36:10 -3.919316 0.2900 BFGS: 87 14:36:10 -3.927324 0.2949 BFGS: 88 14:36:10 -3.934572 0.2979 BFGS: 89 14:36:10 -3.941343 0.2989 BFGS: 90 14:36:10 -3.947894 0.2978 BFGS: 91 14:36:10 -3.954412 0.2945 BFGS: 92 14:36:10 -3.961002 0.2889 BFGS: 93 14:36:10 -3.967707 0.2807 BFGS: 94 14:36:10 -3.974547 0.2696 BFGS: 95 14:36:10 -3.981561 0.2553 BFGS: 96 14:36:10 -3.988930 0.2369 BFGS: 97 14:36:10 -3.997344 0.2131 BFGS: 98 14:36:10 -4.009417 0.2161 BFGS: 99 14:36:10 -4.033221 0.2367 BFGS: 100 14:36:10 -4.079216 0.2623 BFGS: 101 14:36:10 -4.151925 0.2628 BFGS: 102 14:36:10 -4.210428 0.2530 BFGS: 103 14:36:10 -4.262587 0.2837 BFGS: 104 14:36:10 -4.296321 0.2834 BFGS: 105 14:36:10 -4.329816 0.2583 BFGS: 106 14:36:10 -4.352848 0.2224 BFGS: 107 14:36:10 -4.380313 0.1878 BFGS: 108 14:36:10 -4.400194 0.1790 BFGS: 109 14:36:10 -4.414501 0.1598 BFGS: 110 14:36:10 -4.422278 0.1481 BFGS: 111 14:36:10 -4.429316 0.1410 BFGS: 112 14:36:10 -4.439843 0.1416 BFGS: 113 14:36:10 -4.460046 0.1443 BFGS: 114 14:36:10 -4.483160 0.1305 BFGS: 115 14:36:10 -4.507177 0.1039 BFGS: 116 14:36:10 -4.525374 0.0952 BFGS: 117 14:36:10 -4.531920 0.0978 BFGS: 118 14:36:10 -4.533404 0.1029 BFGS: 119 14:36:10 -4.535282 0.1042 BFGS: 120 14:36:10 -4.540592 0.1055 BFGS: 121 14:36:10 -4.551415 0.1078 BFGS: 122 14:36:10 -4.565045 0.1113 BFGS: 123 14:36:10 -4.579333 0.1138 BFGS: 124 14:36:10 -4.594434 0.1145 BFGS: 125 14:36:10 -4.610125 0.1219 BFGS: 126 14:36:10 -4.626008 0.1273 BFGS: 127 14:36:10 -4.641718 0.1311 BFGS: 128 14:36:10 -4.656939 0.1335 BFGS: 129 14:36:10 -4.671311 0.1350 BFGS: 130 14:36:10 -4.684431 0.1357 BFGS: 131 14:36:10 -4.695849 0.1359 BFGS: 132 14:36:10 -4.705134 0.1386 BFGS: 133 14:36:10 -4.712294 0.1481 BFGS: 134 14:36:10 -4.717409 0.1533 BFGS: 135 14:36:10 -4.732844 0.1738 BFGS: 136 14:36:10 -4.747708 0.1842 BFGS: 137 14:36:10 -4.764515 0.1825 BFGS: 138 14:36:10 -4.785113 0.1689 BFGS: 139 14:36:10 -4.808135 0.1463 BFGS: 140 14:36:10 -4.831024 0.1211 BFGS: 141 14:36:10 -4.845879 0.1113 BFGS: 142 14:36:10 -4.857441 0.1013 BFGS: 143 14:36:10 -4.862782 0.0917 BFGS: 144 14:36:10 -4.865611 0.0867 BFGS: 145 14:36:10 -4.869383 0.0936 BFGS: 146 14:36:10 -4.880722 0.1081 BFGS: 147 14:36:10 -4.892273 0.1154 BFGS: 148 14:36:10 -4.904634 0.1131 BFGS: 149 14:36:10 -4.912166 0.1031 BFGS: 150 14:36:10 -4.915110 0.0948 BFGS: 151 14:36:10 -4.916582 0.0913 BFGS: 152 14:36:10 -4.918269 0.0894 BFGS: 153 14:36:10 -4.921806 0.0872 BFGS: 154 14:36:10 -4.929198 0.0825 BFGS: 155 14:36:10 -4.938317 0.0773 BFGS: 156 14:36:10 -4.947089 0.0778 BFGS: 157 14:36:10 -4.955272 0.0750 BFGS: 158 14:36:10 -4.962344 0.0702 BFGS: 159 14:36:10 -4.968515 0.0671 BFGS: 160 14:36:10 -4.974785 0.0673 BFGS: 161 14:36:10 -4.983101 0.0744 BFGS: 162 14:36:10 -4.994721 0.0864 BFGS: 163 14:36:10 -5.010969 0.0973 BFGS: 164 14:36:10 -5.033191 0.1073 BFGS: 165 14:36:10 -5.062518 0.1201 BFGS: 166 14:36:10 -5.099689 0.1430 BFGS: 167 14:36:10 -5.142798 0.1619 BFGS: 168 14:36:10 -5.188827 0.1747 BFGS: 169 14:36:10 -5.236644 0.1816 BFGS: 170 14:36:10 -5.286675 0.1844 BFGS: 171 14:36:10 -5.337312 0.2018 BFGS: 172 14:36:10 -5.390129 0.2242 BFGS: 173 14:36:10 -5.451209 0.2495 BFGS: 174 14:36:10 -5.507993 0.2701 BFGS: 175 14:36:10 -5.564954 0.2929 BFGS: 176 14:36:10 -5.621848 0.3178 BFGS: 177 14:36:10 -5.676780 0.3440 BFGS: 178 14:36:10 -5.728469 0.3706 BFGS: 179 14:36:10 -5.776043 0.3959 BFGS: 180 14:36:10 -5.819379 0.4185 BFGS: 181 14:36:10 -5.858695 0.4369 BFGS: 182 14:36:10 -5.894544 0.4502 BFGS: 183 14:36:10 -5.927943 0.4585 BFGS: 184 14:36:10 -5.960389 0.4622 BFGS: 185 14:36:10 -5.993564 0.4624 BFGS: 186 14:36:10 -6.029394 0.4598 BFGS: 187 14:36:10 -6.070895 0.4548 BFGS: 188 14:36:10 -6.118483 0.4478 BFGS: 189 14:36:10 -6.166303 0.4412 BFGS: 190 14:36:10 -6.221360 0.4340 BFGS: 191 14:36:11 -6.272417 0.4281 BFGS: 192 14:36:11 -6.318834 0.4216 BFGS: 193 14:36:11 -6.366126 0.4129 BFGS: 194 14:36:11 -6.417400 0.4001 BFGS: 195 14:36:11 -6.475671 0.3839 BFGS: 196 14:36:11 -6.543931 0.3654 BFGS: 197 14:36:11 -6.601623 0.3527 BFGS: 198 14:36:11 -6.654958 0.3439 BFGS: 199 14:36:11 -6.707170 0.3518 BFGS: 200 14:36:11 -6.759643 0.3588 BFGS: 201 14:36:11 -6.812928 0.3641 BFGS: 202 14:36:11 -6.867155 0.3674 BFGS: 203 14:36:11 -6.922259 0.3685 BFGS: 204 14:36:11 -6.978030 0.3669 BFGS: 205 14:36:11 -7.034197 0.3623 BFGS: 206 14:36:11 -7.090373 0.3545 BFGS: 207 14:36:11 -7.145252 0.3433 BFGS: 208 14:36:11 -7.196068 0.3293 BFGS: 209 14:36:11 -7.242855 0.3124 BFGS: 210 14:36:11 -7.285600 0.2929 BFGS: 211 14:36:11 -7.324190 0.2707 BFGS: 212 14:36:11 -7.358445 0.2460 BFGS: 213 14:36:11 -7.388048 0.2188 BFGS: 214 14:36:11 -7.412664 0.1896 BFGS: 215 14:36:11 -7.431778 0.1582 BFGS: 216 14:36:11 -7.444968 0.1320 BFGS: 217 14:36:11 -7.451444 0.1205 BFGS: 218 14:36:11 -7.454496 0.1100 BFGS: 219 14:36:11 -7.461041 0.0982 BFGS: 220 14:36:11 -7.466347 0.0923 BFGS: 221 14:36:11 -7.471500 0.0879 BFGS: 222 14:36:11 -7.479476 0.0749 BFGS: 223 14:36:11 -7.490549 0.0680 BFGS: 224 14:36:11 -7.498071 0.0503 BFGS: 225 14:36:11 -7.501081 0.0340 BFGS: 226 14:36:11 -7.501468 0.0319 BFGS: 227 14:36:11 -7.501722 0.0327 BFGS: 228 14:36:11 -7.502118 0.0315 BFGS: 229 14:36:11 -7.502938 0.0285 BFGS: 230 14:36:11 -7.503839 0.0224 BFGS: 231 14:36:11 -7.504609 0.0188 BFGS: 232 14:36:11 -7.505012 0.0133 BFGS: 233 14:36:11 -7.505173 0.0124 BFGS: 234 14:36:11 -7.505230 0.0119 BFGS: 235 14:36:11 -7.505255 0.0123 BFGS: 236 14:36:11 -7.505278 0.0121 BFGS: 237 14:36:11 -7.505321 0.0120 BFGS: 238 14:36:11 -7.505405 0.0113 BFGS: 239 14:36:11 -7.505536 0.0094 BFGS: 240 14:36:11 -7.505658 0.0066 BFGS: 241 14:36:11 -7.505709 0.0048 BFGS: 242 14:36:11 -7.505718 0.0040 BFGS: 243 14:36:11 -7.505719 0.0036 BFGS: 244 14:36:11 -7.505722 0.0031 BFGS: 245 14:36:11 -7.505729 0.0028 BFGS: 246 14:36:11 -7.505739 0.0025 BFGS: 247 14:36:11 -7.505750 0.0018 BFGS: 248 14:36:11 -7.505755 0.0007 BFGS: 249 14:36:11 -7.505756 0.0001 BFGS: 250 14:36:11 -7.505756 0.0000 BFGS: 251 14:36:11 -7.505756 0.0000 BFGS: 252 14:36:11 -7.505756 0.0000 BFGS: 253 14:36:11 -7.505756 0.0000 BFGS: 254 14:36:11 -7.505756 0.0000 BFGS: 255 14:36:11 -7.505756 0.0000 BFGS: 256 14:36:11 -7.505756 0.0000 Minimization converged after 256 steps. Maximum force component: 8.57898310239712e-09 eV/Angstrom Maximum stress component: 1.48901902944604e-10 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'] basis = [[0.44444444 0.55555556 0.919 ] [0.44444444 0.88888889 0.919 ] [0.11111111 0.55555556 0.919 ] [0.55555556 0.77777778 0.419 ] [0.22222222 0.77777778 0.419 ] [0.22222222 0.44444444 0.419 ] [0.55555556 0.44444444 0.419 ] [0.55555556 0.11111111 0.419 ] [0.88888889 0.44444444 0.419 ] [0.44444444 0.22222222 0.919 ] [0.77777778 0.22222222 0.919 ] [0.77777778 0.55555556 0.919 ] [0.88888889 0.11111111 0.419 ] [0.88888889 0.77777778 0.419 ] [0.22222222 0.11111111 0.419 ] [0.11111111 0.22222222 0.919 ] [0.77777778 0.88888889 0.919 ] [0.11111111 0.88888889 0.919 ]] cellpar = Cell([[9.567840001235925, -1.0983205580585612e-12, 5.16758433627122e-38], [-4.783920000617008, 8.285992500415821, -4.9438406438030325e-36], [2.0292130826977012e-38, 9.878782568913385e-37, 5.208072428465978]]) forces = [[-1.20538694e-09 -1.14744882e-09 1.36056494e-09] [ 1.59641330e-09 -4.70171299e-10 1.36056494e-09] [-3.91026361e-10 1.61762012e-09 1.36056494e-09] [-4.61948180e-10 1.06917150e-09 -3.26304324e-09] [-6.94955586e-10 -9.34644608e-10 -3.26304324e-09] [ 1.15690377e-09 -1.34526889e-10 -3.26304324e-09] [ 1.70950495e-09 -1.67850325e-09 -1.64983150e-09] [ 5.98873979e-10 2.31972634e-09 -1.64983150e-09] [-2.30837893e-09 -6.41223090e-10 -1.64983150e-09] [-2.99216564e-10 -1.26704997e-09 -1.77064149e-09] [ 1.24690575e-09 3.74395841e-10 -1.77064149e-09] [-9.47689183e-10 8.92654133e-10 -1.77064149e-09] [ 4.54872467e-09 7.27994899e-09 3.45308368e-09] [-8.57898310e-09 2.99336626e-10 3.45308368e-09] [ 4.03025843e-09 -7.57928562e-09 3.45308368e-09] [-3.71551430e-09 3.11934449e-09 1.86986761e-09] [-8.43674420e-10 -4.77740202e-09 1.86986761e-09] [ 4.55918872e-09 1.65805753e-09 1.86986761e-09]] stress = [ 1.46261457e-11 1.46261457e-11 -1.48901903e-10 -6.29318730e-47 1.05231013e-47 -8.56490200e-27] energy per atom = -0.4169864422754902 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_hP18_143_6d, while relaxed is A_hP2_194_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.