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 14:53:33 34.234838 5.502610 BFGS: 1 14:53:33 27.304413 4.640525 BFGS: 2 14:53:33 21.427901 3.938044 BFGS: 3 14:53:33 16.554225 3.358448 BFGS: 4 14:53:33 12.488332 2.850962 BFGS: 5 14:53:33 9.085325 2.404721 BFGS: 6 14:53:33 6.235340 2.010801 BFGS: 7 14:53:33 3.853200 1.661675 BFGS: 8 14:53:33 1.871380 1.406130 BFGS: 9 14:53:33 0.235502 1.203402 BFGS: 10 14:53:33 -1.077116 1.032759 BFGS: 11 14:53:33 -2.098421 0.888458 BFGS: 12 14:53:33 -2.873878 0.763528 BFGS: 13 14:53:33 -3.441452 0.652438 BFGS: 14 14:53:33 -3.833634 0.550995 BFGS: 15 14:53:33 -4.080412 0.456314 BFGS: 16 14:53:33 -4.214185 0.389262 BFGS: 17 14:53:34 -4.278370 0.500339 BFGS: 18 14:53:34 -4.330297 0.520629 BFGS: 19 14:53:34 -4.427705 0.482712 BFGS: 20 14:53:34 -4.539010 0.393563 BFGS: 21 14:53:34 -4.658811 0.309394 BFGS: 22 14:53:34 -4.775231 0.291069 BFGS: 23 14:53:34 -4.863334 0.264999 BFGS: 24 14:53:34 -4.927242 0.232806 BFGS: 25 14:53:34 -4.970455 0.301210 BFGS: 26 14:53:34 -4.996815 0.358910 BFGS: 27 14:53:34 -5.055873 0.417727 BFGS: 28 14:53:34 -5.130739 0.427323 BFGS: 29 14:53:34 -5.223304 0.389383 BFGS: 30 14:53:34 -5.327684 0.342012 BFGS: 31 14:53:34 -5.429719 0.292009 BFGS: 32 14:53:34 -5.495565 0.270471 BFGS: 33 14:53:34 -5.529868 0.244612 BFGS: 34 14:53:34 -5.545662 0.245060 BFGS: 35 14:53:34 -5.594390 0.314982 BFGS: 36 14:53:34 -5.654957 0.333147 BFGS: 37 14:53:34 -5.714282 0.323662 BFGS: 38 14:53:34 -5.772156 0.307225 BFGS: 39 14:53:34 -5.829055 0.288355 BFGS: 40 14:53:34 -5.884429 0.273234 BFGS: 41 14:53:34 -5.937551 0.287850 BFGS: 42 14:53:34 -5.987753 0.297899 BFGS: 43 14:53:34 -6.034522 0.304170 BFGS: 44 14:53:34 -6.077525 0.307146 BFGS: 45 14:53:34 -6.116639 0.307101 BFGS: 46 14:53:34 -6.151955 0.304194 BFGS: 47 14:53:34 -6.183797 0.298582 BFGS: 48 14:53:34 -6.212734 0.299281 BFGS: 49 14:53:34 -6.239573 0.300061 BFGS: 50 14:53:34 -6.265284 0.297951 BFGS: 51 14:53:34 -6.290891 0.292786 BFGS: 52 14:53:34 -6.317369 0.284350 BFGS: 53 14:53:34 -6.345571 0.272392 BFGS: 54 14:53:34 -6.376196 0.267186 BFGS: 55 14:53:34 -6.409780 0.275595 BFGS: 56 14:53:34 -6.446709 0.280063 BFGS: 57 14:53:34 -6.487211 0.279659 BFGS: 58 14:53:35 -6.531338 0.273200 BFGS: 59 14:53:35 -6.578904 0.259044 BFGS: 60 14:53:35 -6.629368 0.262681 BFGS: 61 14:53:35 -6.681449 0.277546 BFGS: 62 14:53:35 -6.732257 0.291652 BFGS: 63 14:53:35 -6.767124 0.305553 BFGS: 64 14:53:35 -6.792650 0.292376 BFGS: 65 14:53:35 -6.832130 0.312664 BFGS: 66 14:53:35 -6.878506 0.309776 BFGS: 67 14:53:35 -6.940929 0.301882 BFGS: 68 14:53:35 -7.012019 0.299346 BFGS: 69 14:53:35 -7.070439 0.300916 BFGS: 70 14:53:35 -7.123762 0.303642 BFGS: 71 14:53:35 -7.174016 0.306583 BFGS: 72 14:53:35 -7.221838 0.309384 BFGS: 73 14:53:35 -7.267365 0.311962 BFGS: 74 14:53:35 -7.310530 0.314382 BFGS: 75 14:53:35 -7.351176 0.316812 BFGS: 76 14:53:35 -7.389096 0.319480 BFGS: 77 14:53:35 -7.424056 0.322611 BFGS: 78 14:53:35 -7.455839 0.326323 BFGS: 79 14:53:35 -7.484348 0.330448 BFGS: 80 14:53:35 -7.509829 0.334250 BFGS: 81 14:53:35 -7.533272 0.336047 BFGS: 82 14:53:35 -7.556916 0.332914 BFGS: 83 14:53:35 -7.584146 0.321193 BFGS: 84 14:53:35 -7.618175 0.298068 BFGS: 85 14:53:35 -7.661008 0.266452 BFGS: 86 14:53:35 -7.713517 0.253561 BFGS: 87 14:53:35 -7.769506 0.224580 BFGS: 88 14:53:35 -7.823441 0.180975 BFGS: 89 14:53:35 -7.867342 0.214247 BFGS: 90 14:53:35 -7.886096 0.221675 BFGS: 91 14:53:35 -7.895533 0.205760 BFGS: 92 14:53:35 -7.909570 0.165924 BFGS: 93 14:53:35 -7.926998 0.161819 BFGS: 94 14:53:35 -7.946314 0.154193 BFGS: 95 14:53:35 -7.961739 0.146300 BFGS: 96 14:53:35 -7.975305 0.138428 BFGS: 97 14:53:36 -7.986792 0.130650 BFGS: 98 14:53:36 -7.995628 0.123066 BFGS: 99 14:53:36 -8.001500 0.115958 BFGS: 100 14:53:36 -8.004632 0.114594 BFGS: 101 14:53:36 -8.013160 0.113295 BFGS: 102 14:53:36 -8.023254 0.112006 BFGS: 103 14:53:36 -8.038754 0.107238 BFGS: 104 14:53:36 -8.052518 0.102601 BFGS: 105 14:53:36 -8.064728 0.106430 BFGS: 106 14:53:36 -8.075247 0.105688 BFGS: 107 14:53:36 -8.083902 0.101980 BFGS: 108 14:53:36 -8.090663 0.096246 BFGS: 109 14:53:36 -8.095650 0.089130 BFGS: 110 14:53:36 -8.099285 0.083032 BFGS: 111 14:53:36 -8.102583 0.093167 BFGS: 112 14:53:36 -8.107089 0.100091 BFGS: 113 14:53:36 -8.113658 0.102460 BFGS: 114 14:53:36 -8.122419 0.099745 BFGS: 115 14:53:36 -8.133118 0.091355 BFGS: 116 14:53:36 -8.145126 0.076318 BFGS: 117 14:53:36 -8.157154 0.073031 BFGS: 118 14:53:36 -8.166256 0.077749 BFGS: 119 14:53:36 -8.168277 0.077409 BFGS: 120 14:53:36 -8.171952 0.076341 BFGS: 121 14:53:36 -8.176028 0.070281 BFGS: 122 14:53:36 -8.184589 0.063939 BFGS: 123 14:53:36 -8.198349 0.081787 BFGS: 124 14:53:36 -8.209412 0.091839 BFGS: 125 14:53:36 -8.217114 0.093976 BFGS: 126 14:53:36 -8.223311 0.096717 BFGS: 127 14:53:36 -8.228396 0.103997 BFGS: 128 14:53:36 -8.232758 0.112993 BFGS: 129 14:53:36 -8.237374 0.132405 BFGS: 130 14:53:36 -8.244437 0.150869 BFGS: 131 14:53:36 -8.255296 0.162787 BFGS: 132 14:53:36 -8.269890 0.166089 BFGS: 133 14:53:36 -8.288540 0.160691 BFGS: 134 14:53:36 -8.310920 0.145587 BFGS: 135 14:53:36 -8.335581 0.126539 BFGS: 136 14:53:37 -8.353015 0.143067 BFGS: 137 14:53:37 -8.366238 0.172033 BFGS: 138 14:53:37 -8.376387 0.195993 BFGS: 139 14:53:37 -8.385262 0.212359 BFGS: 140 14:53:37 -8.395273 0.213655 BFGS: 141 14:53:37 -8.420337 0.193973 BFGS: 142 14:53:37 -8.448556 0.155923 BFGS: 143 14:53:37 -8.478020 0.151621 BFGS: 144 14:53:37 -8.503728 0.147226 BFGS: 145 14:53:37 -8.517635 0.150001 BFGS: 146 14:53:37 -8.524328 0.146944 BFGS: 147 14:53:37 -8.529982 0.141691 BFGS: 148 14:53:37 -8.544502 0.137683 BFGS: 149 14:53:37 -8.562400 0.144476 BFGS: 150 14:53:37 -8.586849 0.138813 BFGS: 151 14:53:37 -8.610174 0.155513 BFGS: 152 14:53:37 -8.635502 0.164767 BFGS: 153 14:53:37 -8.658410 0.171251 BFGS: 154 14:53:37 -8.677769 0.170955 BFGS: 155 14:53:37 -8.692568 0.167961 BFGS: 156 14:53:37 -8.702813 0.160783 BFGS: 157 14:53:37 -8.711092 0.150699 BFGS: 158 14:53:37 -8.718540 0.149623 BFGS: 159 14:53:37 -8.727934 0.150585 BFGS: 160 14:53:37 -8.740001 0.146158 BFGS: 161 14:53:37 -8.756919 0.146575 BFGS: 162 14:53:37 -8.777816 0.145209 BFGS: 163 14:53:37 -8.799271 0.137518 BFGS: 164 14:53:38 -8.819181 0.118503 BFGS: 165 14:53:38 -8.832722 0.153381 BFGS: 166 14:53:38 -8.839150 0.161968 BFGS: 167 14:53:38 -8.843968 0.148014 BFGS: 168 14:53:38 -8.851650 0.122740 BFGS: 169 14:53:38 -8.865964 0.112645 BFGS: 170 14:53:38 -8.884638 0.115142 BFGS: 171 14:53:38 -8.902436 0.122801 BFGS: 172 14:53:38 -8.919924 0.135314 BFGS: 173 14:53:38 -8.935792 0.139602 BFGS: 174 14:53:38 -8.948391 0.134964 BFGS: 175 14:53:38 -8.955925 0.119985 BFGS: 176 14:53:38 -8.959519 0.105264 BFGS: 177 14:53:38 -8.967988 0.088235 BFGS: 178 14:53:38 -8.981385 0.094074 BFGS: 179 14:53:38 -8.999301 0.106784 BFGS: 180 14:53:38 -9.018444 0.107837 BFGS: 181 14:53:38 -9.033898 0.129717 BFGS: 182 14:53:38 -9.046492 0.150314 BFGS: 183 14:53:38 -9.056604 0.188239 BFGS: 184 14:53:38 -9.066087 0.212411 BFGS: 185 14:53:38 -9.081970 0.227457 BFGS: 186 14:53:38 -9.106015 0.228129 BFGS: 187 14:53:38 -9.134833 0.214474 BFGS: 188 14:53:38 -9.178803 0.196086 BFGS: 189 14:53:38 -9.205748 0.188410 BFGS: 190 14:53:38 -9.253585 0.182088 BFGS: 191 14:53:38 -9.275380 0.176706 BFGS: 192 14:53:38 -9.304502 0.153328 BFGS: 193 14:53:39 -9.314507 0.139793 BFGS: 194 14:53:39 -9.320766 0.126775 BFGS: 195 14:53:39 -9.328065 0.112256 BFGS: 196 14:53:39 -9.342841 0.105496 BFGS: 197 14:53:39 -9.369596 0.110156 BFGS: 198 14:53:39 -9.401557 0.115489 BFGS: 199 14:53:39 -9.421905 0.105777 BFGS: 200 14:53:39 -9.431459 0.099516 BFGS: 201 14:53:39 -9.435278 0.094801 BFGS: 202 14:53:39 -9.440355 0.088493 BFGS: 203 14:53:39 -9.451099 0.092024 BFGS: 204 14:53:39 -9.471512 0.099412 BFGS: 205 14:53:39 -9.490161 0.108430 BFGS: 206 14:53:39 -9.509957 0.117292 BFGS: 207 14:53:39 -9.528161 0.126892 BFGS: 208 14:53:39 -9.542985 0.140100 BFGS: 209 14:53:39 -9.550959 0.146593 BFGS: 210 14:53:39 -9.555804 0.141037 BFGS: 211 14:53:39 -9.568332 0.117260 BFGS: 212 14:53:39 -9.583675 0.100878 BFGS: 213 14:53:39 -9.604285 0.109900 BFGS: 214 14:53:39 -9.621218 0.117503 BFGS: 215 14:53:39 -9.633996 0.112996 BFGS: 216 14:53:39 -9.637419 0.100353 BFGS: 217 14:53:39 -9.640986 0.088095 BFGS: 218 14:53:39 -9.645909 0.084072 BFGS: 219 14:53:39 -9.660203 0.088011 BFGS: 220 14:53:39 -9.680894 0.101750 BFGS: 221 14:53:39 -9.702979 0.113347 BFGS: 222 14:53:39 -9.725339 0.120379 BFGS: 223 14:53:40 -9.746824 0.121971 BFGS: 224 14:53:40 -9.766743 0.123476 BFGS: 225 14:53:40 -9.782744 0.130021 BFGS: 226 14:53:40 -9.793498 0.143015 BFGS: 227 14:53:40 -9.799470 0.150704 BFGS: 228 14:53:40 -9.816675 0.167773 BFGS: 229 14:53:40 -9.843311 0.182304 BFGS: 230 14:53:40 -9.871582 0.182187 BFGS: 231 14:53:40 -9.903414 0.170152 BFGS: 232 14:53:40 -9.935689 0.151026 BFGS: 233 14:53:40 -9.966550 0.137708 BFGS: 234 14:53:40 -9.990581 0.121416 BFGS: 235 14:53:40 -10.000488 0.119505 BFGS: 236 14:53:40 -10.005384 0.116163 BFGS: 237 14:53:40 -10.018581 0.111556 BFGS: 238 14:53:40 -10.037760 0.124975 BFGS: 239 14:53:40 -10.063520 0.144833 BFGS: 240 14:53:40 -10.091763 0.151265 BFGS: 241 14:53:40 -10.116086 0.143970 BFGS: 242 14:53:40 -10.128159 0.127090 BFGS: 243 14:53:40 -10.132657 0.118790 BFGS: 244 14:53:40 -10.139222 0.111841 BFGS: 245 14:53:40 -10.148916 0.108460 BFGS: 246 14:53:40 -10.166339 0.108109 BFGS: 247 14:53:40 -10.182796 0.105715 BFGS: 248 14:53:40 -10.198182 0.102878 BFGS: 249 14:53:40 -10.213584 0.106637 BFGS: 250 14:53:40 -10.226859 0.105734 BFGS: 251 14:53:41 -10.236969 0.116481 BFGS: 252 14:53:41 -10.244798 0.134990 BFGS: 253 14:53:41 -10.250480 0.144574 BFGS: 254 14:53:41 -10.255331 0.149358 BFGS: 255 14:53:41 -10.266137 0.137542 BFGS: 256 14:53:41 -10.281251 0.136809 BFGS: 257 14:53:41 -10.297473 0.115040 BFGS: 258 14:53:41 -10.313929 0.106195 BFGS: 259 14:53:41 -10.330773 0.088693 BFGS: 260 14:53:41 -10.339314 0.090918 BFGS: 261 14:53:41 -10.341698 0.087057 BFGS: 262 14:53:41 -10.344292 0.083258 BFGS: 263 14:53:41 -10.348183 0.083754 BFGS: 264 14:53:41 -10.356433 0.083425 BFGS: 265 14:53:41 -10.366993 0.083454 BFGS: 266 14:53:41 -10.376530 0.081848 BFGS: 267 14:53:41 -10.385871 0.079956 BFGS: 268 14:53:41 -10.393167 0.078833 BFGS: 269 14:53:41 -10.398289 0.078923 BFGS: 270 14:53:41 -10.399830 0.079840 BFGS: 271 14:53:41 -10.401400 0.079562 BFGS: 272 14:53:41 -10.405681 0.078910 BFGS: 273 14:53:41 -10.414454 0.076747 BFGS: 274 14:53:41 -10.422634 0.074164 BFGS: 275 14:53:41 -10.430700 0.071601 BFGS: 276 14:53:41 -10.438073 0.068868 BFGS: 277 14:53:41 -10.444477 0.066317 BFGS: 278 14:53:41 -10.449541 0.066439 BFGS: 279 14:53:41 -10.453169 0.065361 BFGS: 280 14:53:41 -10.455395 0.063557 BFGS: 281 14:53:41 -10.456623 0.060352 BFGS: 282 14:53:41 -10.458476 0.056627 BFGS: 283 14:53:41 -10.462291 0.058010 BFGS: 284 14:53:41 -10.467251 0.055401 BFGS: 285 14:53:41 -10.473116 0.047082 BFGS: 286 14:53:41 -10.478893 0.036798 BFGS: 287 14:53:41 -10.482053 0.044006 BFGS: 288 14:53:41 -10.482764 0.046230 BFGS: 289 14:53:41 -10.483504 0.044943 BFGS: 290 14:53:41 -10.484192 0.040939 BFGS: 291 14:53:41 -10.485957 0.030582 BFGS: 292 14:53:41 -10.488421 0.029542 BFGS: 293 14:53:41 -10.490659 0.026675 BFGS: 294 14:53:41 -10.491823 0.014413 BFGS: 295 14:53:41 -10.492022 0.012853 BFGS: 296 14:53:41 -10.492086 0.012268 BFGS: 297 14:53:41 -10.492155 0.011676 BFGS: 298 14:53:41 -10.492313 0.011282 BFGS: 299 14:53:41 -10.492567 0.010583 BFGS: 300 14:53:41 -10.492917 0.009736 BFGS: 301 14:53:42 -10.493198 0.008349 BFGS: 302 14:53:42 -10.493309 0.008862 BFGS: 303 14:53:42 -10.493337 0.008988 BFGS: 304 14:53:42 -10.493356 0.009023 BFGS: 305 14:53:42 -10.493396 0.008893 BFGS: 306 14:53:42 -10.493472 0.008415 BFGS: 307 14:53:42 -10.493590 0.007130 BFGS: 308 14:53:42 -10.493696 0.006367 BFGS: 309 14:53:42 -10.493742 0.006029 BFGS: 310 14:53:42 -10.493755 0.005579 BFGS: 311 14:53:42 -10.493764 0.005617 BFGS: 312 14:53:42 -10.493787 0.005532 BFGS: 313 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0.000000 BFGS: 798 14:53:57 -10.494159 0.000000 BFGS: 799 14:53:57 -10.494159 0.000000 BFGS: 800 14:53:57 -10.494159 0.000000 BFGS: 801 14:53:57 -10.494159 0.000000 BFGS: 802 14:53:57 -10.494159 0.000000 BFGS: 803 14:53:57 -10.494159 0.000000 BFGS: 804 14:53:57 -10.494159 0.000000 BFGS: 805 14:53:57 -10.494159 0.000000 BFGS: 806 14:53:57 -10.494159 0.000000 BFGS: 807 14:53:57 -10.494159 0.000000 BFGS: 808 14:53:57 -10.494159 0.000000 BFGS: 809 14:53:57 -10.494159 0.000000 BFGS: 810 14:53:57 -10.494159 0.000000 BFGS: 811 14:53:57 -10.494159 0.000000 BFGS: 812 14:53:57 -10.494159 0.000000 BFGS: 813 14:53:57 -10.494159 0.000000 BFGS: 814 14:53:57 -10.494159 0.000000 BFGS: 815 14:53:57 -10.494159 0.000000 BFGS: 816 14:53:58 -10.494159 0.000000 BFGS: 817 14:53:58 -10.494159 0.000000 BFGS: 818 14:53:58 -10.494159 0.000000 BFGS: 819 14:53:58 -10.494159 0.000000 BFGS: 820 14:53:58 -10.494159 0.000000 BFGS: 821 14:53:58 -10.494159 0.000000 BFGS: 822 14:53:58 -10.494159 0.000000 BFGS: 823 14:53:58 -10.494159 0.000000 BFGS: 824 14:53:58 -10.494159 0.000000 BFGS: 825 14:53:58 -10.494159 0.000000 BFGS: 826 14:53:58 -10.494159 0.000000 BFGS: 827 14:53:58 -10.494159 0.000000 BFGS: 828 14:53:58 -10.494159 0.000000 BFGS: 829 14:53:58 -10.494159 0.000000 BFGS: 830 14:53:58 -10.494159 0.000000 BFGS: 831 14:53:58 -10.494159 0.000000 BFGS: 832 14:53:58 -10.494159 0.000000 BFGS: 833 14:53:58 -10.494159 0.000000 BFGS: 834 14:53:58 -10.494159 0.000000 BFGS: 835 14:53:58 -10.494159 0.000000 BFGS: 836 14:53:58 -10.494159 0.000000 BFGS: 837 14:53:58 -10.494159 0.000000 BFGS: 838 14:53:58 -10.494159 0.000000 BFGS: 839 14:53:58 -10.494159 0.000000 BFGS: 840 14:53:58 -10.494159 0.000000 BFGS: 841 14:53:58 -10.494159 0.000000 BFGS: 842 14:53:58 -10.494159 0.000000 BFGS: 843 14:53:58 -10.494159 0.000000 BFGS: 844 14:53:58 -10.494159 0.000000 BFGS: 845 14:53:58 -10.494159 0.000000 BFGS: 846 14:53:58 -10.494159 0.000000 BFGS: 847 14:53:58 -10.494159 0.000000 BFGS: 848 14:53:58 -10.494159 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14:53:59 -10.494159 0.000000 BFGS: 875 14:53:59 -10.494159 0.000000 BFGS: 876 14:53:59 -10.494159 0.000000 BFGS: 877 14:53:59 -10.494159 0.000000 BFGS: 878 14:53:59 -10.494159 0.000000 BFGS: 879 14:53:59 -10.494159 0.000000 BFGS: 880 14:53:59 -10.494159 0.000000 BFGS: 881 14:53:59 -10.494159 0.000000 BFGS: 882 14:53:59 -10.494159 0.000000 BFGS: 883 14:53:59 -10.494159 0.000000 BFGS: 884 14:53:59 -10.494159 0.000000 BFGS: 885 14:53:59 -10.494159 0.000000 BFGS: 886 14:54:00 -10.494159 0.000000 BFGS: 887 14:54:00 -10.494159 0.000000 BFGS: 888 14:54:00 -10.494159 0.000000 BFGS: 889 14:54:00 -10.494159 0.000000 BFGS: 890 14:54:00 -10.494159 0.000000 BFGS: 891 14:54:00 -10.494159 0.000000 BFGS: 892 14:54:00 -10.494159 0.000000 BFGS: 893 14:54:00 -10.494159 0.000000 BFGS: 894 14:54:00 -10.494159 0.000000 BFGS: 895 14:54:00 -10.494159 0.000000 BFGS: 896 14:54:00 -10.494159 0.000000 BFGS: 897 14:54:00 -10.494159 0.000000 BFGS: 898 14:54:00 -10.494159 0.000000 BFGS: 899 14:54:00 -10.494159 0.000000 BFGS: 900 14:54:00 -10.494159 0.000000 BFGS: 901 14:54:00 -10.494159 0.000000 BFGS: 902 14:54:00 -10.494159 0.000000 BFGS: 903 14:54:00 -10.494159 0.000000 BFGS: 904 14:54:00 -10.494159 0.000000 BFGS: 905 14:54:00 -10.494159 0.000000 BFGS: 906 14:54:00 -10.494159 0.000000 BFGS: 907 14:54:00 -10.494159 0.000000 BFGS: 908 14:54:00 -10.494159 0.000000 BFGS: 909 14:54:00 -10.494159 0.000000 BFGS: 910 14:54:00 -10.494159 0.000000 BFGS: 911 14:54:00 -10.494159 0.000000 BFGS: 912 14:54:00 -10.494159 0.000000 BFGS: 913 14:54:00 -10.494159 0.000000 BFGS: 914 14:54:00 -10.494159 0.000000 BFGS: 915 14:54:00 -10.494159 0.000000 BFGS: 916 14:54:00 -10.494159 0.000000 BFGS: 917 14:54:00 -10.494159 0.000000 BFGS: 918 14:54:00 -10.494159 0.000000 BFGS: 919 14:54:00 -10.494159 0.000000 BFGS: 920 14:54:00 -10.494159 0.000000 BFGS: 921 14:54:00 -10.494159 0.000000 BFGS: 922 14:54:00 -10.494159 0.000000 BFGS: 923 14:54:00 -10.494159 0.000000 BFGS: 924 14:54:01 -10.494159 0.000000 BFGS: 925 14:54:01 -10.494159 0.000000 BFGS: 926 14:54:01 -10.494159 0.000000 BFGS: 927 14:54:01 -10.494159 0.000000 BFGS: 928 14:54:01 -10.494159 0.000000 BFGS: 929 14:54:01 -10.494159 0.000000 BFGS: 930 14:54:01 -10.494159 0.000000 BFGS: 931 14:54:01 -10.494159 0.000000 BFGS: 932 14:54:01 -10.494159 0.000000 BFGS: 933 14:54:01 -10.494159 0.000000 BFGS: 934 14:54:01 -10.494159 0.000000 BFGS: 935 14:54:01 -10.494159 0.000000 BFGS: 936 14:54:01 -10.494159 0.000000 BFGS: 937 14:54:01 -10.494159 0.000000 BFGS: 938 14:54:01 -10.494159 0.000000 BFGS: 939 14:54:01 -10.494159 0.000000 BFGS: 940 14:54:01 -10.494159 0.000000 BFGS: 941 14:54:01 -10.494159 0.000000 BFGS: 942 14:54:01 -10.494159 0.000000 BFGS: 943 14:54:01 -10.494159 0.000000 BFGS: 944 14:54:01 -10.494159 0.000000 BFGS: 945 14:54:01 -10.494159 0.000000 BFGS: 946 14:54:01 -10.494159 0.000000 BFGS: 947 14:54:01 -10.494159 0.000000 BFGS: 948 14:54:01 -10.494159 0.000000 BFGS: 949 14:54:01 -10.494159 0.000000 BFGS: 950 14:54:01 -10.494159 0.000000 BFGS: 951 14:54:01 -10.494159 0.000000 BFGS: 952 14:54:01 -10.494159 0.000000 BFGS: 953 14:54:01 -10.494159 0.000000 BFGS: 954 14:54:01 -10.494159 0.000000 BFGS: 955 14:54:01 -10.494159 0.000000 BFGS: 956 14:54:01 -10.494159 0.000000 BFGS: 957 14:54:01 -10.494159 0.000000 BFGS: 958 14:54:01 -10.494159 0.000000 BFGS: 959 14:54:01 -10.494159 0.000000 BFGS: 960 14:54:01 -10.494159 0.000000 BFGS: 961 14:54:01 -10.494159 0.000000 BFGS: 962 14:54:01 -10.494159 0.000000 BFGS: 963 14:54:02 -10.494159 0.000000 BFGS: 964 14:54:02 -10.494159 0.000000 BFGS: 965 14:54:02 -10.494159 0.000000 BFGS: 966 14:54:02 -10.494159 0.000000 BFGS: 967 14:54:02 -10.494159 0.000000 BFGS: 968 14:54:02 -10.494159 0.000000 BFGS: 969 14:54:02 -10.494159 0.000000 BFGS: 970 14:54:02 -10.494159 0.000000 BFGS: 971 14:54:02 -10.494159 0.000000 BFGS: 972 14:54:02 -10.494159 0.000000 BFGS: 973 14:54:02 -10.494159 0.000000 BFGS: 974 14:54:02 -10.494159 0.000000 BFGS: 975 14:54:02 -10.494159 0.000000 BFGS: 976 14:54:02 -10.494159 0.000000 BFGS: 977 14:54:02 -10.494159 0.000000 BFGS: 978 14:54:02 -10.494159 0.000000 BFGS: 979 14:54:02 -10.494159 0.000000 BFGS: 980 14:54:02 -10.494159 0.000000 BFGS: 981 14:54:02 -10.494159 0.000000 BFGS: 982 14:54:02 -10.494159 0.000000 BFGS: 983 14:54:02 -10.494159 0.000000 BFGS: 984 14:54:02 -10.494159 0.000000 BFGS: 985 14:54:02 -10.494159 0.000000 BFGS: 986 14:54:02 -10.494159 0.000000 BFGS: 987 14:54:02 -10.494159 0.000000 BFGS: 988 14:54:02 -10.494159 0.000000 BFGS: 989 14:54:02 -10.494159 0.000000 BFGS: 990 14:54:02 -10.494159 0.000000 BFGS: 991 14:54:02 -10.494159 0.000000 BFGS: 992 14:54:02 -10.494159 0.000000 BFGS: 993 14:54:02 -10.494159 0.000000 BFGS: 994 14:54:02 -10.494159 0.000000 BFGS: 995 14:54:02 -10.494159 0.000000 BFGS: 996 14:54:02 -10.494159 0.000000 BFGS: 997 14:54:02 -10.494159 0.000000 BFGS: 998 14:54:02 -10.494159 0.000000 BFGS: 999 14:54:02 -10.494159 0.000000 BFGS: 1000 14:54:02 -10.494159 0.000000 BFGS: 1001 14:54:02 -10.494159 0.000000 BFGS: 1002 14:54:02 -10.494159 0.000000 BFGS: 1003 14:54:02 -10.494159 0.000000 BFGS: 1004 14:54:02 -10.494159 0.000000 BFGS: 1005 14:54:02 -10.494159 0.000000 BFGS: 1006 14:54:02 -10.494159 0.000000 BFGS: 1007 14:54:02 -10.494159 0.000000 BFGS: 1008 14:54:02 -10.494159 0.000000 BFGS: 1009 14:54:02 -10.494159 0.000000 BFGS: 1010 14:54:02 -10.494159 0.000000 BFGS: 1011 14:54:02 -10.494159 0.000000 BFGS: 1012 14:54:03 -10.494159 0.000000 BFGS: 1013 14:54:03 -10.494159 0.000000 BFGS: 1014 14:54:03 -10.494159 0.000000 BFGS: 1015 14:54:03 -10.494159 0.000000 BFGS: 1016 14:54:03 -10.494159 0.000000 BFGS: 1017 14:54:03 -10.494159 0.000000 BFGS: 1018 14:54:03 -10.494159 0.000000 BFGS: 1019 14:54:03 -10.494159 0.000000 BFGS: 1020 14:54:03 -10.494159 0.000000 BFGS: 1021 14:54:03 -10.494159 0.000000 BFGS: 1022 14:54:03 -10.494159 0.000000 BFGS: 1023 14:54:03 -10.494159 0.000000 BFGS: 1024 14:54:03 -10.494159 0.000000 BFGS: 1025 14:54:03 -10.494159 0.000000 BFGS: 1026 14:54:03 -10.494159 0.000000 BFGS: 1027 14:54:03 -10.494159 0.000000 BFGS: 1028 14:54:03 -10.494159 0.000000 BFGS: 1029 14:54:03 -10.494159 0.000000 BFGS: 1030 14:54:03 -10.494159 0.000000 BFGS: 1031 14:54:03 -10.494159 0.000000 BFGS: 1032 14:54:03 -10.494159 0.000000 BFGS: 1033 14:54:03 -10.494159 0.000000 BFGS: 1034 14:54:03 -10.494159 0.000000 BFGS: 1035 14:54:03 -10.494159 0.000000 BFGS: 1036 14:54:03 -10.494159 0.000000 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