element(s): ['S'] AFLOW prototype label: A_aP28_2_14i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['15.9495', '0.38087087', '0.66776388', '78.9845', '85.203', '99.0303', '0.34877149', '0.67012133', '0.43139547', '0.27788038', '0.92336109', '0.44455277', '0.14946637', '0.80460175', '0.44226791', '0.090202254', '0.68177284', '0.627937', '0.06821847', '0.96032517', '0.7024663', '0.16301686', '0.023608159', '0.81866969', '0.11044906', '0.88461589', '0.0060881321', '0.11921806', '0.5432287', '0.054612382', '0.22200822', '0.50493062', '0.15723622', '0.3213629', '0.43182586', '0.044584447', '0.41512629', '0.71870169', '0.98363782', '0.40407461', '0.87923222', '0.79876763', '0.46279487', '0.7075716', '0.67615922', '0.36604841', '0.50358933', '0.61304861'] 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', 'S', 'S', 'S', 'S', 'S', 'S', 'S'] representative atom coordinates = [[0.34877149 0.67012133 0.43139547] [0.27788038 0.92336109 0.44455277] [0.14946637 0.80460175 0.44226791] [0.09020225 0.68177284 0.627937 ] [0.06821847 0.96032517 0.7024663 ] [0.16301686 0.02360816 0.81866969] [0.11044906 0.88461589 0.00608813] [0.11921806 0.5432287 0.05461238] [0.22200822 0.50493062 0.15723622] [0.3213629 0.43182586 0.04458445] [0.41512629 0.71870169 0.98363782] [0.40407461 0.87923222 0.79876763] [0.46279487 0.7075716 0.67615922] [0.36604841 0.50358933 0.61304861]] spacegroup = 2 cell = [[15.9495, 0, 0], [-0.95346527292642, 5.9994069759705, 0], [0.89065516610164, 2.2021281205189, 10.382221119101]] ========================================= Step Time Energy fmax BFGS: 0 16:37:15 34.234838 5.5026 BFGS: 1 16:37:15 27.304413 4.6405 BFGS: 2 16:37:16 21.427901 3.9380 BFGS: 3 16:37:16 16.554225 3.3584 BFGS: 4 16:37:16 12.488332 2.8510 BFGS: 5 16:37:16 9.085325 2.4047 BFGS: 6 16:37:16 6.235340 2.0108 BFGS: 7 16:37:16 3.853200 1.6617 BFGS: 8 16:37:16 1.871380 1.4061 BFGS: 9 16:37:16 0.235502 1.2034 BFGS: 10 16:37:16 -1.077116 1.0328 BFGS: 11 16:37:16 -2.098421 0.8885 BFGS: 12 16:37:16 -2.873878 0.7635 BFGS: 13 16:37:16 -3.441452 0.6524 BFGS: 14 16:37:16 -3.833634 0.5510 BFGS: 15 16:37:16 -4.080412 0.4563 BFGS: 16 16:37:16 -4.214185 0.3893 BFGS: 17 16:37:16 -4.278370 0.5003 BFGS: 18 16:37:16 -4.330297 0.5206 BFGS: 19 16:37:16 -4.427705 0.4827 BFGS: 20 16:37:16 -4.539010 0.3936 BFGS: 21 16:37:16 -4.658811 0.3094 BFGS: 22 16:37:16 -4.775231 0.2911 BFGS: 23 16:37:16 -4.863334 0.2650 BFGS: 24 16:37:16 -4.927242 0.2328 BFGS: 25 16:37:16 -4.970455 0.3012 BFGS: 26 16:37:16 -4.996815 0.3589 BFGS: 27 16:37:16 -5.055873 0.4177 BFGS: 28 16:37:16 -5.130739 0.4273 BFGS: 29 16:37:16 -5.223304 0.3894 BFGS: 30 16:37:16 -5.327684 0.3420 BFGS: 31 16:37:16 -5.429719 0.2920 BFGS: 32 16:37:16 -5.495565 0.2705 BFGS: 33 16:37:16 -5.529868 0.2446 BFGS: 34 16:37:16 -5.545662 0.2451 BFGS: 35 16:37:16 -5.594390 0.3150 BFGS: 36 16:37:16 -5.654957 0.3331 BFGS: 37 16:37:16 -5.714282 0.3237 BFGS: 38 16:37:16 -5.772156 0.3072 BFGS: 39 16:37:16 -5.829055 0.2884 BFGS: 40 16:37:16 -5.884429 0.2732 BFGS: 41 16:37:16 -5.937551 0.2878 BFGS: 42 16:37:16 -5.987753 0.2979 BFGS: 43 16:37:16 -6.034522 0.3042 BFGS: 44 16:37:16 -6.077525 0.3071 BFGS: 45 16:37:16 -6.116639 0.3071 BFGS: 46 16:37:16 -6.151955 0.3042 BFGS: 47 16:37:16 -6.183797 0.2986 BFGS: 48 16:37:16 -6.212734 0.2993 BFGS: 49 16:37:16 -6.239573 0.3001 BFGS: 50 16:37:16 -6.265284 0.2980 BFGS: 51 16:37:16 -6.290891 0.2928 BFGS: 52 16:37:16 -6.317369 0.2844 BFGS: 53 16:37:16 -6.345571 0.2724 BFGS: 54 16:37:16 -6.376196 0.2672 BFGS: 55 16:37:16 -6.409780 0.2756 BFGS: 56 16:37:16 -6.446709 0.2801 BFGS: 57 16:37:16 -6.487211 0.2797 BFGS: 58 16:37:16 -6.531338 0.2732 BFGS: 59 16:37:16 -6.578904 0.2590 BFGS: 60 16:37:16 -6.629368 0.2627 BFGS: 61 16:37:16 -6.681449 0.2775 BFGS: 62 16:37:16 -6.732257 0.2917 BFGS: 63 16:37:16 -6.767124 0.3056 BFGS: 64 16:37:16 -6.792650 0.2924 BFGS: 65 16:37:16 -6.832130 0.3127 BFGS: 66 16:37:16 -6.878506 0.3098 BFGS: 67 16:37:17 -6.940929 0.3019 BFGS: 68 16:37:17 -7.012019 0.2993 BFGS: 69 16:37:17 -7.070439 0.3009 BFGS: 70 16:37:17 -7.123762 0.3036 BFGS: 71 16:37:17 -7.174016 0.3066 BFGS: 72 16:37:17 -7.221838 0.3094 BFGS: 73 16:37:17 -7.267365 0.3120 BFGS: 74 16:37:17 -7.310530 0.3144 BFGS: 75 16:37:17 -7.351176 0.3168 BFGS: 76 16:37:17 -7.389096 0.3195 BFGS: 77 16:37:17 -7.424056 0.3226 BFGS: 78 16:37:17 -7.455839 0.3263 BFGS: 79 16:37:17 -7.484348 0.3304 BFGS: 80 16:37:17 -7.509829 0.3342 BFGS: 81 16:37:17 -7.533272 0.3360 BFGS: 82 16:37:17 -7.556916 0.3329 BFGS: 83 16:37:17 -7.584146 0.3212 BFGS: 84 16:37:17 -7.618175 0.2981 BFGS: 85 16:37:17 -7.661008 0.2665 BFGS: 86 16:37:17 -7.713517 0.2536 BFGS: 87 16:37:17 -7.769506 0.2246 BFGS: 88 16:37:17 -7.823441 0.1810 BFGS: 89 16:37:17 -7.867342 0.2142 BFGS: 90 16:37:17 -7.886096 0.2217 BFGS: 91 16:37:17 -7.895533 0.2058 BFGS: 92 16:37:17 -7.909570 0.1659 BFGS: 93 16:37:17 -7.926998 0.1618 BFGS: 94 16:37:17 -7.946314 0.1542 BFGS: 95 16:37:17 -7.961739 0.1463 BFGS: 96 16:37:17 -7.975305 0.1384 BFGS: 97 16:37:17 -7.986792 0.1306 BFGS: 98 16:37:17 -7.995628 0.1231 BFGS: 99 16:37:17 -8.001500 0.1160 BFGS: 100 16:37:17 -8.004632 0.1146 BFGS: 101 16:37:17 -8.013160 0.1133 BFGS: 102 16:37:17 -8.023254 0.1120 BFGS: 103 16:37:17 -8.038754 0.1072 BFGS: 104 16:37:17 -8.052518 0.1026 BFGS: 105 16:37:18 -8.064728 0.1064 BFGS: 106 16:37:18 -8.075247 0.1057 BFGS: 107 16:37:18 -8.083902 0.1020 BFGS: 108 16:37:18 -8.090663 0.0962 BFGS: 109 16:37:18 -8.095650 0.0891 BFGS: 110 16:37:18 -8.099285 0.0830 BFGS: 111 16:37:18 -8.102583 0.0932 BFGS: 112 16:37:18 -8.107089 0.1001 BFGS: 113 16:37:18 -8.113658 0.1025 BFGS: 114 16:37:18 -8.122419 0.0997 BFGS: 115 16:37:18 -8.133118 0.0914 BFGS: 116 16:37:18 -8.145126 0.0763 BFGS: 117 16:37:18 -8.157154 0.0730 BFGS: 118 16:37:18 -8.166256 0.0777 BFGS: 119 16:37:18 -8.168277 0.0774 BFGS: 120 16:37:18 -8.171952 0.0763 BFGS: 121 16:37:18 -8.176028 0.0703 BFGS: 122 16:37:18 -8.184589 0.0639 BFGS: 123 16:37:18 -8.198349 0.0818 BFGS: 124 16:37:18 -8.209412 0.0918 BFGS: 125 16:37:18 -8.217114 0.0940 BFGS: 126 16:37:18 -8.223311 0.0967 BFGS: 127 16:37:18 -8.228396 0.1040 BFGS: 128 16:37:18 -8.232758 0.1130 BFGS: 129 16:37:18 -8.237374 0.1324 BFGS: 130 16:37:19 -8.244437 0.1509 BFGS: 131 16:37:19 -8.255296 0.1628 BFGS: 132 16:37:19 -8.269890 0.1661 BFGS: 133 16:37:19 -8.288540 0.1607 BFGS: 134 16:37:19 -8.310920 0.1456 BFGS: 135 16:37:19 -8.335581 0.1265 BFGS: 136 16:37:19 -8.353015 0.1431 BFGS: 137 16:37:19 -8.366238 0.1720 BFGS: 138 16:37:19 -8.376387 0.1960 BFGS: 139 16:37:19 -8.385262 0.2124 BFGS: 140 16:37:19 -8.395273 0.2137 BFGS: 141 16:37:19 -8.420337 0.1940 BFGS: 142 16:37:19 -8.448556 0.1559 BFGS: 143 16:37:19 -8.478020 0.1516 BFGS: 144 16:37:19 -8.503728 0.1472 BFGS: 145 16:37:19 -8.517635 0.1500 BFGS: 146 16:37:19 -8.524328 0.1469 BFGS: 147 16:37:19 -8.529982 0.1417 BFGS: 148 16:37:19 -8.544502 0.1377 BFGS: 149 16:37:19 -8.562400 0.1445 BFGS: 150 16:37:19 -8.586849 0.1388 BFGS: 151 16:37:19 -8.610174 0.1555 BFGS: 152 16:37:19 -8.635502 0.1648 BFGS: 153 16:37:19 -8.658410 0.1713 BFGS: 154 16:37:19 -8.677769 0.1710 BFGS: 155 16:37:19 -8.692568 0.1680 BFGS: 156 16:37:19 -8.702813 0.1608 BFGS: 157 16:37:19 -8.711092 0.1507 BFGS: 158 16:37:20 -8.718540 0.1496 BFGS: 159 16:37:20 -8.727934 0.1506 BFGS: 160 16:37:20 -8.740001 0.1462 BFGS: 161 16:37:20 -8.756919 0.1466 BFGS: 162 16:37:20 -8.777816 0.1452 BFGS: 163 16:37:20 -8.799271 0.1375 BFGS: 164 16:37:20 -8.819181 0.1185 BFGS: 165 16:37:20 -8.832722 0.1534 BFGS: 166 16:37:20 -8.839150 0.1620 BFGS: 167 16:37:20 -8.843968 0.1480 BFGS: 168 16:37:20 -8.851650 0.1227 BFGS: 169 16:37:20 -8.865964 0.1126 BFGS: 170 16:37:20 -8.884638 0.1151 BFGS: 171 16:37:20 -8.902436 0.1228 BFGS: 172 16:37:20 -8.919924 0.1353 BFGS: 173 16:37:20 -8.935792 0.1396 BFGS: 174 16:37:20 -8.948391 0.1350 BFGS: 175 16:37:20 -8.955925 0.1200 BFGS: 176 16:37:20 -8.959519 0.1053 BFGS: 177 16:37:20 -8.967988 0.0882 BFGS: 178 16:37:20 -8.981385 0.0941 BFGS: 179 16:37:20 -8.999301 0.1068 BFGS: 180 16:37:20 -9.018444 0.1078 BFGS: 181 16:37:20 -9.033898 0.1297 BFGS: 182 16:37:20 -9.046492 0.1503 BFGS: 183 16:37:20 -9.056604 0.1882 BFGS: 184 16:37:20 -9.066087 0.2124 BFGS: 185 16:37:20 -9.081970 0.2275 BFGS: 186 16:37:20 -9.106015 0.2281 BFGS: 187 16:37:21 -9.134833 0.2145 BFGS: 188 16:37:21 -9.178803 0.1961 BFGS: 189 16:37:21 -9.205748 0.1884 BFGS: 190 16:37:21 -9.253585 0.1821 BFGS: 191 16:37:21 -9.275380 0.1767 BFGS: 192 16:37:21 -9.304502 0.1533 BFGS: 193 16:37:21 -9.314507 0.1398 BFGS: 194 16:37:21 -9.320766 0.1268 BFGS: 195 16:37:21 -9.328065 0.1123 BFGS: 196 16:37:21 -9.342841 0.1055 BFGS: 197 16:37:21 -9.369596 0.1102 BFGS: 198 16:37:21 -9.401557 0.1155 BFGS: 199 16:37:21 -9.421905 0.1058 BFGS: 200 16:37:21 -9.431459 0.0995 BFGS: 201 16:37:21 -9.435278 0.0948 BFGS: 202 16:37:21 -9.440355 0.0885 BFGS: 203 16:37:21 -9.451099 0.0920 BFGS: 204 16:37:21 -9.471512 0.0994 BFGS: 205 16:37:21 -9.490161 0.1084 BFGS: 206 16:37:21 -9.509957 0.1173 BFGS: 207 16:37:21 -9.528161 0.1269 BFGS: 208 16:37:21 -9.542985 0.1401 BFGS: 209 16:37:21 -9.550959 0.1466 BFGS: 210 16:37:21 -9.555804 0.1410 BFGS: 211 16:37:21 -9.568332 0.1173 BFGS: 212 16:37:21 -9.583675 0.1009 BFGS: 213 16:37:21 -9.604285 0.1099 BFGS: 214 16:37:21 -9.621218 0.1175 BFGS: 215 16:37:21 -9.633996 0.1130 BFGS: 216 16:37:21 -9.637419 0.1004 BFGS: 217 16:37:21 -9.640986 0.0881 BFGS: 218 16:37:21 -9.645909 0.0841 BFGS: 219 16:37:21 -9.660203 0.0880 BFGS: 220 16:37:21 -9.680894 0.1017 BFGS: 221 16:37:21 -9.702979 0.1133 BFGS: 222 16:37:21 -9.725339 0.1204 BFGS: 223 16:37:21 -9.746824 0.1220 BFGS: 224 16:37:21 -9.766743 0.1235 BFGS: 225 16:37:21 -9.782744 0.1300 BFGS: 226 16:37:21 -9.793498 0.1430 BFGS: 227 16:37:21 -9.799470 0.1507 BFGS: 228 16:37:21 -9.816675 0.1678 BFGS: 229 16:37:21 -9.843311 0.1823 BFGS: 230 16:37:21 -9.871582 0.1822 BFGS: 231 16:37:21 -9.903414 0.1702 BFGS: 232 16:37:21 -9.935689 0.1510 BFGS: 233 16:37:21 -9.966550 0.1377 BFGS: 234 16:37:21 -9.990581 0.1214 BFGS: 235 16:37:21 -10.000488 0.1195 BFGS: 236 16:37:21 -10.005384 0.1162 BFGS: 237 16:37:21 -10.018581 0.1116 BFGS: 238 16:37:21 -10.037760 0.1250 BFGS: 239 16:37:21 -10.063520 0.1448 BFGS: 240 16:37:21 -10.091763 0.1513 BFGS: 241 16:37:21 -10.116086 0.1440 BFGS: 242 16:37:21 -10.128159 0.1271 BFGS: 243 16:37:21 -10.132657 0.1188 BFGS: 244 16:37:21 -10.139222 0.1118 BFGS: 245 16:37:21 -10.148916 0.1085 BFGS: 246 16:37:21 -10.166339 0.1081 BFGS: 247 16:37:21 -10.182796 0.1057 BFGS: 248 16:37:21 -10.198182 0.1029 BFGS: 249 16:37:21 -10.213584 0.1066 BFGS: 250 16:37:21 -10.226859 0.1057 BFGS: 251 16:37:21 -10.236969 0.1165 BFGS: 252 16:37:21 -10.244798 0.1350 BFGS: 253 16:37:21 -10.250480 0.1446 BFGS: 254 16:37:21 -10.255331 0.1494 BFGS: 255 16:37:21 -10.266137 0.1375 BFGS: 256 16:37:21 -10.281251 0.1368 BFGS: 257 16:37:21 -10.297473 0.1150 BFGS: 258 16:37:21 -10.313929 0.1062 BFGS: 259 16:37:21 -10.330773 0.0887 BFGS: 260 16:37:21 -10.339314 0.0909 BFGS: 261 16:37:21 -10.341698 0.0871 BFGS: 262 16:37:21 -10.344292 0.0833 BFGS: 263 16:37:21 -10.348183 0.0838 BFGS: 264 16:37:21 -10.356433 0.0834 BFGS: 265 16:37:21 -10.366993 0.0835 BFGS: 266 16:37:21 -10.376530 0.0818 BFGS: 267 16:37:21 -10.385871 0.0800 BFGS: 268 16:37:21 -10.393167 0.0788 BFGS: 269 16:37:22 -10.398289 0.0789 BFGS: 270 16:37:22 -10.399830 0.0798 BFGS: 271 16:37:22 -10.401400 0.0796 BFGS: 272 16:37:22 -10.405681 0.0789 BFGS: 273 16:37:22 -10.414454 0.0767 BFGS: 274 16:37:22 -10.422634 0.0742 BFGS: 275 16:37:22 -10.430700 0.0716 BFGS: 276 16:37:22 -10.438073 0.0689 BFGS: 277 16:37:22 -10.444477 0.0663 BFGS: 278 16:37:22 -10.449541 0.0664 BFGS: 279 16:37:22 -10.453169 0.0654 BFGS: 280 16:37:22 -10.455395 0.0636 BFGS: 281 16:37:22 -10.456623 0.0604 BFGS: 282 16:37:22 -10.458476 0.0566 BFGS: 283 16:37:22 -10.462291 0.0580 BFGS: 284 16:37:22 -10.467251 0.0554 BFGS: 285 16:37:22 -10.473116 0.0471 BFGS: 286 16:37:22 -10.478893 0.0368 BFGS: 287 16:37:22 -10.482053 0.0440 BFGS: 288 16:37:22 -10.482764 0.0462 BFGS: 289 16:37:22 -10.483504 0.0449 BFGS: 290 16:37:22 -10.484192 0.0409 BFGS: 291 16:37:22 -10.485957 0.0306 BFGS: 292 16:37:22 -10.488421 0.0295 BFGS: 293 16:37:22 -10.490659 0.0267 BFGS: 294 16:37:22 -10.491823 0.0144 BFGS: 295 16:37:22 -10.492022 0.0129 BFGS: 296 16:37:22 -10.492086 0.0123 BFGS: 297 16:37:22 -10.492155 0.0117 BFGS: 298 16:37:22 -10.492313 0.0113 BFGS: 299 16:37:22 -10.492567 0.0106 BFGS: 300 16:37:22 -10.492917 0.0097 BFGS: 301 16:37:22 -10.493198 0.0083 BFGS: 302 16:37:22 -10.493309 0.0089 BFGS: 303 16:37:22 -10.493337 0.0090 BFGS: 304 16:37:22 -10.493356 0.0090 BFGS: 305 16:37:22 -10.493396 0.0089 BFGS: 306 16:37:22 -10.493472 0.0084 BFGS: 307 16:37:22 -10.493590 0.0071 BFGS: 308 16:37:22 -10.493696 0.0064 BFGS: 309 16:37:22 -10.493742 0.0060 BFGS: 310 16:37:22 -10.493755 0.0056 BFGS: 311 16:37:22 -10.493764 0.0056 BFGS: 312 16:37:22 -10.493787 0.0055 BFGS: 313 16:37:22 -10.493833 0.0050 BFGS: 314 16:37:22 -10.493912 0.0052 BFGS: 315 16:37:22 -10.493997 0.0062 BFGS: 316 16:37:22 -10.494041 0.0054 BFGS: 317 16:37:22 -10.494052 0.0045 BFGS: 318 16:37:22 -10.494056 0.0039 BFGS: 319 16:37:22 -10.494062 0.0036 BFGS: 320 16:37:23 -10.494075 0.0036 BFGS: 321 16:37:23 -10.494095 0.0028 BFGS: 322 16:37:23 -10.494112 0.0019 BFGS: 323 16:37:23 -10.494120 0.0019 BFGS: 324 16:37:23 -10.494121 0.0019 BFGS: 325 16:37:23 -10.494122 0.0018 BFGS: 326 16:37:23 -10.494123 0.0018 BFGS: 327 16:37:23 -10.494126 0.0017 BFGS: 328 16:37:23 -10.494131 0.0015 BFGS: 329 16:37:23 -10.494136 0.0014 BFGS: 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BFGS: 1005 16:37:42 -10.494159 0.0000 BFGS: 1006 16:37:42 -10.494159 0.0000 BFGS: 1007 16:37:42 -10.494159 0.0000 BFGS: 1008 16:37:42 -10.494159 0.0000 BFGS: 1009 16:37:42 -10.494159 0.0000 BFGS: 1010 16:37:42 -10.494159 0.0000 BFGS: 1011 16:37:42 -10.494159 0.0000 BFGS: 1012 16:37:42 -10.494159 0.0000 BFGS: 1013 16:37:42 -10.494159 0.0000 BFGS: 1014 16:37:42 -10.494159 0.0000 BFGS: 1015 16:37:42 -10.494159 0.0000 BFGS: 1016 16:37:42 -10.494159 0.0000 BFGS: 1017 16:37:42 -10.494159 0.0000 BFGS: 1018 16:37:42 -10.494159 0.0000 BFGS: 1019 16:37:42 -10.494159 0.0000 BFGS: 1020 16:37:42 -10.494159 0.0000 BFGS: 1021 16:37:42 -10.494159 0.0000 BFGS: 1022 16:37:42 -10.494159 0.0000 BFGS: 1023 16:37:42 -10.494159 0.0000 BFGS: 1024 16:37:42 -10.494159 0.0000 BFGS: 1025 16:37:42 -10.494159 0.0000 BFGS: 1026 16:37:42 -10.494159 0.0000 BFGS: 1027 16:37:42 -10.494159 0.0000 BFGS: 1028 16:37:42 -10.494159 0.0000 BFGS: 1029 16:37:42 -10.494159 0.0000 BFGS: 1030 16:37:42 -10.494159 0.0000 BFGS: 1031 16:37:43 -10.494159 0.0000 BFGS: 1032 16:37:43 -10.494159 0.0000 BFGS: 1033 16:37:43 -10.494159 0.0000 BFGS: 1034 16:37:43 -10.494159 0.0000 BFGS: 1035 16:37:43 -10.494159 0.0000 BFGS: 1036 16:37:43 -10.494159 0.0000 Minimization converged after 1036 steps. Maximum force component: 1.038115062739031e-08 eV/Angstrom Maximum stress component: 2.6066207606276904e-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', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S'] basis = [[0.33870968 0.5483871 0.40322581] [0.66129032 0.4516129 0.59677419] [0.27419355 0.96774193 0.56451613] [0.72580645 0.03225807 0.43548387] [0.17741935 0.09677419 0.30645161] [0.82258065 0.90322581 0.69354839] [0.20967742 0.38709677 0.72580645] [0.79032258 0.61290323 0.27419355] [0.0483871 0.93548387 0.62903226] [0.9516129 0.06451613 0.37096774] [0.14516129 0.80645161 0.88709678] [0.85483871 0.19354839 0.11290322] [0.01612903 0.64516129 0.20967742] [0.98387097 0.35483871 0.79032258] [0.08064516 0.22580645 0.0483871 ] [0.91935484 0.77419355 0.9516129 ] [0.24193548 0.67741935 0.14516129] [0.75806452 0.32258065 0.85483871] [0.30645161 0.25806452 0.98387097] [0.69354839 0.74193548 0.01612903] [0.46774194 0.70967742 0.08064516] [0.53225806 0.29032258 0.91935484] [0.37096774 0.83870968 0.82258065] [0.62903226 0.16129032 0.17741935] [0.59677419 0.87096774 0.75806452] [0.40322581 0.12903226 0.24193548] [0.43548387 0.41935484 0.66129032] [0.56451613 0.58064516 0.33870968]] cellpar = Cell([[14.544007590719193, -1.1083356510646158, 0.919282740205567], [-1.326602440817536, 5.358091808908877, -0.21330456733862235], [1.2829975787355679, 1.638602317281123, 9.338761275708986]]) forces = [[-1.62776425e-09 -1.55979586e-09 -3.10395564e-09] [ 1.62776425e-09 1.55979586e-09 3.10395564e-09] [-1.01385985e-09 2.40259629e-09 -7.96531343e-09] [ 1.01385985e-09 -2.40259629e-09 7.96531343e-09] [-5.42582639e-09 -2.94394689e-09 -3.00602759e-09] [ 5.42582639e-09 2.94394689e-09 3.00602759e-09] [-4.55512295e-09 -1.73541525e-09 -4.80933905e-09] [ 4.55512295e-09 1.73541525e-09 4.80933905e-09] [-6.16828571e-10 3.39090647e-10 -1.73379953e-09] [ 6.16828571e-10 -3.39090647e-10 1.73379953e-09] [ 2.56863660e-09 -1.08995531e-09 -3.81190816e-09] [-2.56863660e-09 1.08995531e-09 3.81190816e-09] [ 3.50832658e-09 -3.70792450e-09 -2.92878987e-09] [-3.50832658e-09 3.70792450e-09 2.92878987e-09] [ 3.91624260e-09 -5.07942998e-09 -2.49929080e-09] [-3.91624260e-09 5.07942998e-09 2.49929080e-09] [ 3.27607185e-09 -2.21655206e-09 -6.06714018e-09] [-3.27607185e-09 2.21655206e-09 6.06714018e-09] [ 6.81002185e-09 -9.39197500e-10 -4.59593719e-09] [-6.81002185e-09 9.39197500e-10 4.59593719e-09] [-2.55021571e-10 1.28596985e-09 -3.36609279e-09] [ 2.55021571e-10 -1.28596985e-09 3.36609279e-09] [ 5.03095425e-09 1.83492406e-09 -1.03811506e-08] [-5.03095425e-09 -1.83492406e-09 1.03811506e-08] [ 1.63735476e-09 2.50211109e-09 4.39157157e-09] [-1.63735476e-09 -2.50211109e-09 -4.39157157e-09] [-9.23488832e-11 1.40508899e-09 -1.66374810e-09] [ 9.23488832e-11 -1.40508899e-09 1.66374810e-09]] stress = [ 1.68037239e-10 -1.18672846e-10 2.60662076e-10 8.27382072e-11 -1.02330289e-10 -7.17109486e-11] energy per atom = -0.37479138561666014 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0