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 15:59:41 34.234838 5.502610 BFGS: 1 15:59:41 27.304413 4.640525 BFGS: 2 15:59:41 21.427901 3.938044 BFGS: 3 15:59:41 16.554225 3.358448 BFGS: 4 15:59:42 12.488332 2.850962 BFGS: 5 15:59:42 9.085325 2.404721 BFGS: 6 15:59:42 6.235340 2.010801 BFGS: 7 15:59:42 3.853200 1.661675 BFGS: 8 15:59:42 1.871380 1.406130 BFGS: 9 15:59:42 0.235502 1.203402 BFGS: 10 15:59:42 -1.077116 1.032759 BFGS: 11 15:59:42 -2.098421 0.888458 BFGS: 12 15:59:42 -2.873878 0.763528 BFGS: 13 15:59:42 -3.441452 0.652438 BFGS: 14 15:59:43 -3.833634 0.550995 BFGS: 15 15:59:43 -4.080412 0.456314 BFGS: 16 15:59:43 -4.214185 0.389262 BFGS: 17 15:59:43 -4.278370 0.500339 BFGS: 18 15:59:43 -4.330297 0.520629 BFGS: 19 15:59:43 -4.427705 0.482712 BFGS: 20 15:59:43 -4.539010 0.393563 BFGS: 21 15:59:43 -4.658811 0.309394 BFGS: 22 15:59:43 -4.775231 0.291069 BFGS: 23 15:59:43 -4.863334 0.264999 BFGS: 24 15:59:43 -4.927242 0.232806 BFGS: 25 15:59:43 -4.970455 0.301210 BFGS: 26 15:59:44 -4.996815 0.358910 BFGS: 27 15:59:44 -5.055873 0.417727 BFGS: 28 15:59:44 -5.130739 0.427323 BFGS: 29 15:59:44 -5.223304 0.389383 BFGS: 30 15:59:44 -5.327684 0.342012 BFGS: 31 15:59:44 -5.429719 0.292009 BFGS: 32 15:59:44 -5.495565 0.270471 BFGS: 33 15:59:44 -5.529868 0.244612 BFGS: 34 15:59:44 -5.545662 0.245060 BFGS: 35 15:59:44 -5.594390 0.314982 BFGS: 36 15:59:45 -5.654957 0.333147 BFGS: 37 15:59:45 -5.714282 0.323662 BFGS: 38 15:59:45 -5.772156 0.307225 BFGS: 39 15:59:45 -5.829055 0.288355 BFGS: 40 15:59:45 -5.884429 0.273234 BFGS: 41 15:59:45 -5.937551 0.287850 BFGS: 42 15:59:45 -5.987753 0.297899 BFGS: 43 15:59:45 -6.034522 0.304170 BFGS: 44 15:59:45 -6.077525 0.307146 BFGS: 45 15:59:45 -6.116639 0.307101 BFGS: 46 15:59:45 -6.151955 0.304194 BFGS: 47 15:59:45 -6.183797 0.298582 BFGS: 48 15:59:45 -6.212734 0.299281 BFGS: 49 15:59:45 -6.239573 0.300061 BFGS: 50 15:59:46 -6.265284 0.297951 BFGS: 51 15:59:46 -6.290891 0.292786 BFGS: 52 15:59:46 -6.317369 0.284350 BFGS: 53 15:59:46 -6.345571 0.272392 BFGS: 54 15:59:46 -6.376196 0.267186 BFGS: 55 15:59:46 -6.409780 0.275595 BFGS: 56 15:59:46 -6.446709 0.280063 BFGS: 57 15:59:46 -6.487211 0.279659 BFGS: 58 15:59:46 -6.531338 0.273200 BFGS: 59 15:59:46 -6.578904 0.259044 BFGS: 60 15:59:46 -6.629368 0.262681 BFGS: 61 15:59:46 -6.681449 0.277546 BFGS: 62 15:59:47 -6.732257 0.291652 BFGS: 63 15:59:47 -6.767124 0.305553 BFGS: 64 15:59:47 -6.792650 0.292376 BFGS: 65 15:59:47 -6.832130 0.312664 BFGS: 66 15:59:47 -6.878506 0.309776 BFGS: 67 15:59:47 -6.940929 0.301882 BFGS: 68 15:59:48 -7.012019 0.299346 BFGS: 69 15:59:48 -7.070439 0.300916 BFGS: 70 15:59:48 -7.123762 0.303642 BFGS: 71 15:59:48 -7.174016 0.306583 BFGS: 72 15:59:48 -7.221838 0.309384 BFGS: 73 15:59:48 -7.267365 0.311962 BFGS: 74 15:59:48 -7.310530 0.314382 BFGS: 75 15:59:48 -7.351176 0.316812 BFGS: 76 15:59:48 -7.389096 0.319480 BFGS: 77 15:59:48 -7.424056 0.322611 BFGS: 78 15:59:48 -7.455839 0.326323 BFGS: 79 15:59:48 -7.484348 0.330448 BFGS: 80 15:59:49 -7.509829 0.334250 BFGS: 81 15:59:49 -7.533272 0.336047 BFGS: 82 15:59:49 -7.556916 0.332914 BFGS: 83 15:59:49 -7.584146 0.321193 BFGS: 84 15:59:49 -7.618175 0.298068 BFGS: 85 15:59:49 -7.661008 0.266452 BFGS: 86 15:59:49 -7.713517 0.253561 BFGS: 87 15:59:49 -7.769506 0.224580 BFGS: 88 15:59:50 -7.823441 0.180975 BFGS: 89 15:59:50 -7.867342 0.214247 BFGS: 90 15:59:50 -7.886096 0.221675 BFGS: 91 15:59:50 -7.895533 0.205760 BFGS: 92 15:59:50 -7.909570 0.165924 BFGS: 93 15:59:50 -7.926998 0.161819 BFGS: 94 15:59:51 -7.946314 0.154193 BFGS: 95 15:59:51 -7.961739 0.146300 BFGS: 96 15:59:51 -7.975305 0.138428 BFGS: 97 15:59:51 -7.986792 0.130650 BFGS: 98 15:59:51 -7.995628 0.123066 BFGS: 99 15:59:51 -8.001500 0.115958 BFGS: 100 15:59:51 -8.004632 0.114594 BFGS: 101 15:59:51 -8.013160 0.113295 BFGS: 102 15:59:51 -8.023254 0.112006 BFGS: 103 15:59:51 -8.038754 0.107238 BFGS: 104 15:59:52 -8.052518 0.102601 BFGS: 105 15:59:52 -8.064728 0.106430 BFGS: 106 15:59:52 -8.075247 0.105688 BFGS: 107 15:59:52 -8.083902 0.101980 BFGS: 108 15:59:52 -8.090663 0.096246 BFGS: 109 15:59:52 -8.095650 0.089130 BFGS: 110 15:59:52 -8.099285 0.083032 BFGS: 111 15:59:52 -8.102583 0.093167 BFGS: 112 15:59:52 -8.107089 0.100091 BFGS: 113 15:59:53 -8.113658 0.102460 BFGS: 114 15:59:53 -8.122419 0.099745 BFGS: 115 15:59:53 -8.133118 0.091355 BFGS: 116 15:59:53 -8.145126 0.076318 BFGS: 117 15:59:53 -8.157154 0.073031 BFGS: 118 15:59:53 -8.166256 0.077749 BFGS: 119 15:59:53 -8.168277 0.077409 BFGS: 120 15:59:53 -8.171952 0.076341 BFGS: 121 15:59:53 -8.176028 0.070281 BFGS: 122 15:59:54 -8.184589 0.063939 BFGS: 123 15:59:54 -8.198349 0.081787 BFGS: 124 15:59:54 -8.209412 0.091839 BFGS: 125 15:59:54 -8.217114 0.093976 BFGS: 126 15:59:54 -8.223311 0.096717 BFGS: 127 15:59:54 -8.228396 0.103997 BFGS: 128 15:59:54 -8.232758 0.112993 BFGS: 129 15:59:54 -8.237374 0.132405 BFGS: 130 15:59:54 -8.244437 0.150869 BFGS: 131 15:59:54 -8.255296 0.162787 BFGS: 132 15:59:55 -8.269890 0.166089 BFGS: 133 15:59:55 -8.288540 0.160691 BFGS: 134 15:59:55 -8.310920 0.145587 BFGS: 135 15:59:55 -8.335581 0.126539 BFGS: 136 15:59:55 -8.353015 0.143067 BFGS: 137 15:59:55 -8.366238 0.172033 BFGS: 138 15:59:56 -8.376387 0.195993 BFGS: 139 15:59:56 -8.385262 0.212359 BFGS: 140 15:59:56 -8.395273 0.213655 BFGS: 141 15:59:56 -8.420337 0.193973 BFGS: 142 15:59:56 -8.448556 0.155923 BFGS: 143 15:59:56 -8.478020 0.151621 BFGS: 144 15:59:56 -8.503728 0.147226 BFGS: 145 15:59:56 -8.517635 0.150001 BFGS: 146 15:59:56 -8.524328 0.146944 BFGS: 147 15:59:56 -8.529982 0.141691 BFGS: 148 15:59:56 -8.544502 0.137683 BFGS: 149 15:59:56 -8.562400 0.144476 BFGS: 150 15:59:57 -8.586849 0.138813 BFGS: 151 15:59:57 -8.610174 0.155513 BFGS: 152 15:59:57 -8.635502 0.164767 BFGS: 153 15:59:57 -8.658410 0.171251 BFGS: 154 15:59:57 -8.677769 0.170955 BFGS: 155 15:59:57 -8.692568 0.167961 BFGS: 156 15:59:58 -8.702813 0.160783 BFGS: 157 15:59:58 -8.711092 0.150699 BFGS: 158 15:59:58 -8.718540 0.149623 BFGS: 159 15:59:58 -8.727934 0.150585 BFGS: 160 15:59:58 -8.740001 0.146158 BFGS: 161 15:59:58 -8.756919 0.146575 BFGS: 162 15:59:58 -8.777816 0.145209 BFGS: 163 15:59:58 -8.799271 0.137518 BFGS: 164 15:59:58 -8.819181 0.118503 BFGS: 165 15:59:59 -8.832722 0.153381 BFGS: 166 15:59:59 -8.839150 0.161968 BFGS: 167 15:59:59 -8.843968 0.148014 BFGS: 168 15:59:59 -8.851650 0.122740 BFGS: 169 15:59:59 -8.865964 0.112645 BFGS: 170 15:59:59 -8.884638 0.115142 BFGS: 171 15:59:59 -8.902436 0.122801 BFGS: 172 15:59:59 -8.919924 0.135314 BFGS: 173 15:59:59 -8.935792 0.139602 BFGS: 174 15:59:59 -8.948391 0.134964 BFGS: 175 15:59:59 -8.955925 0.119985 BFGS: 176 16:00:00 -8.959519 0.105264 BFGS: 177 16:00:00 -8.967988 0.088235 BFGS: 178 16:00:00 -8.981385 0.094074 BFGS: 179 16:00:00 -8.999301 0.106784 BFGS: 180 16:00:00 -9.018444 0.107837 BFGS: 181 16:00:00 -9.033898 0.129717 BFGS: 182 16:00:00 -9.046492 0.150314 BFGS: 183 16:00:00 -9.056604 0.188239 BFGS: 184 16:00:00 -9.066087 0.212411 BFGS: 185 16:00:00 -9.081970 0.227457 BFGS: 186 16:00:00 -9.106015 0.228129 BFGS: 187 16:00:00 -9.134833 0.214474 BFGS: 188 16:00:00 -9.178803 0.196086 BFGS: 189 16:00:00 -9.205748 0.188410 BFGS: 190 16:00:00 -9.253585 0.182088 BFGS: 191 16:00:01 -9.275380 0.176706 BFGS: 192 16:00:01 -9.304502 0.153328 BFGS: 193 16:00:01 -9.314507 0.139793 BFGS: 194 16:00:02 -9.320766 0.126775 BFGS: 195 16:00:02 -9.328065 0.112256 BFGS: 196 16:00:02 -9.342841 0.105496 BFGS: 197 16:00:02 -9.369596 0.110156 BFGS: 198 16:00:02 -9.401557 0.115489 BFGS: 199 16:00:02 -9.421905 0.105777 BFGS: 200 16:00:02 -9.431459 0.099516 BFGS: 201 16:00:03 -9.435278 0.094801 BFGS: 202 16:00:03 -9.440355 0.088493 BFGS: 203 16:00:03 -9.451099 0.092024 BFGS: 204 16:00:03 -9.471512 0.099412 BFGS: 205 16:00:03 -9.490161 0.108430 BFGS: 206 16:00:03 -9.509957 0.117292 BFGS: 207 16:00:03 -9.528161 0.126892 BFGS: 208 16:00:03 -9.542985 0.140100 BFGS: 209 16:00:04 -9.550959 0.146593 BFGS: 210 16:00:04 -9.555804 0.141037 BFGS: 211 16:00:04 -9.568332 0.117260 BFGS: 212 16:00:04 -9.583675 0.100878 BFGS: 213 16:00:04 -9.604285 0.109900 BFGS: 214 16:00:04 -9.621218 0.117503 BFGS: 215 16:00:04 -9.633996 0.112996 BFGS: 216 16:00:04 -9.637419 0.100353 BFGS: 217 16:00:04 -9.640986 0.088095 BFGS: 218 16:00:04 -9.645909 0.084072 BFGS: 219 16:00:04 -9.660203 0.088011 BFGS: 220 16:00:05 -9.680894 0.101750 BFGS: 221 16:00:05 -9.702979 0.113347 BFGS: 222 16:00:05 -9.725339 0.120379 BFGS: 223 16:00:05 -9.746824 0.121971 BFGS: 224 16:00:05 -9.766743 0.123476 BFGS: 225 16:00:05 -9.782744 0.130021 BFGS: 226 16:00:05 -9.793498 0.143015 BFGS: 227 16:00:05 -9.799470 0.150704 BFGS: 228 16:00:05 -9.816675 0.167773 BFGS: 229 16:00:05 -9.843311 0.182304 BFGS: 230 16:00:05 -9.871582 0.182187 BFGS: 231 16:00:05 -9.903414 0.170152 BFGS: 232 16:00:05 -9.935689 0.151026 BFGS: 233 16:00:05 -9.966550 0.137708 BFGS: 234 16:00:05 -9.990581 0.121416 BFGS: 235 16:00:05 -10.000488 0.119505 BFGS: 236 16:00:05 -10.005384 0.116163 BFGS: 237 16:00:05 -10.018581 0.111556 BFGS: 238 16:00:05 -10.037760 0.124975 BFGS: 239 16:00:06 -10.063520 0.144833 BFGS: 240 16:00:06 -10.091763 0.151265 BFGS: 241 16:00:06 -10.116086 0.143970 BFGS: 242 16:00:06 -10.128159 0.127090 BFGS: 243 16:00:06 -10.132657 0.118790 BFGS: 244 16:00:06 -10.139222 0.111841 BFGS: 245 16:00:06 -10.148916 0.108460 BFGS: 246 16:00:06 -10.166339 0.108109 BFGS: 247 16:00:06 -10.182796 0.105715 BFGS: 248 16:00:06 -10.198182 0.102878 BFGS: 249 16:00:06 -10.213584 0.106637 BFGS: 250 16:00:06 -10.226859 0.105734 BFGS: 251 16:00:06 -10.236969 0.116481 BFGS: 252 16:00:06 -10.244798 0.134990 BFGS: 253 16:00:06 -10.250480 0.144574 BFGS: 254 16:00:06 -10.255331 0.149358 BFGS: 255 16:00:06 -10.266137 0.137542 BFGS: 256 16:00:06 -10.281251 0.136809 BFGS: 257 16:00:06 -10.297473 0.115040 BFGS: 258 16:00:06 -10.313929 0.106195 BFGS: 259 16:00:06 -10.330773 0.088693 BFGS: 260 16:00:06 -10.339314 0.090918 BFGS: 261 16:00:06 -10.341698 0.087057 BFGS: 262 16:00:07 -10.344292 0.083258 BFGS: 263 16:00:07 -10.348183 0.083754 BFGS: 264 16:00:07 -10.356433 0.083425 BFGS: 265 16:00:07 -10.366993 0.083454 BFGS: 266 16:00:07 -10.376530 0.081848 BFGS: 267 16:00:07 -10.385871 0.079956 BFGS: 268 16:00:07 -10.393167 0.078833 BFGS: 269 16:00:07 -10.398289 0.078923 BFGS: 270 16:00:07 -10.399830 0.079840 BFGS: 271 16:00:07 -10.401400 0.079562 BFGS: 272 16:00:07 -10.405681 0.078910 BFGS: 273 16:00:07 -10.414454 0.076747 BFGS: 274 16:00:07 -10.422634 0.074164 BFGS: 275 16:00:07 -10.430700 0.071601 BFGS: 276 16:00:07 -10.438073 0.068868 BFGS: 277 16:00:07 -10.444477 0.066317 BFGS: 278 16:00:07 -10.449541 0.066439 BFGS: 279 16:00:07 -10.453169 0.065361 BFGS: 280 16:00:07 -10.455395 0.063557 BFGS: 281 16:00:07 -10.456623 0.060352 BFGS: 282 16:00:07 -10.458476 0.056627 BFGS: 283 16:00:07 -10.462291 0.058010 BFGS: 284 16:00:07 -10.467251 0.055401 BFGS: 285 16:00:07 -10.473116 0.047082 BFGS: 286 16:00:07 -10.478893 0.036798 BFGS: 287 16:00:07 -10.482053 0.044006 BFGS: 288 16:00:07 -10.482764 0.046230 BFGS: 289 16:00:08 -10.483504 0.044943 BFGS: 290 16:00:08 -10.484192 0.040939 BFGS: 291 16:00:08 -10.485957 0.030582 BFGS: 292 16:00:08 -10.488421 0.029542 BFGS: 293 16:00:08 -10.490659 0.026675 BFGS: 294 16:00:08 -10.491823 0.014413 BFGS: 295 16:00:08 -10.492022 0.012853 BFGS: 296 16:00:08 -10.492086 0.012268 BFGS: 297 16:00:08 -10.492155 0.011676 BFGS: 298 16:00:08 -10.492313 0.011282 BFGS: 299 16:00:08 -10.492567 0.010583 BFGS: 300 16:00:08 -10.492917 0.009736 BFGS: 301 16:00:08 -10.493198 0.008349 BFGS: 302 16:00:08 -10.493309 0.008862 BFGS: 303 16:00:08 -10.493337 0.008988 BFGS: 304 16:00:08 -10.493356 0.009023 BFGS: 305 16:00:08 -10.493396 0.008893 BFGS: 306 16:00:08 -10.493472 0.008415 BFGS: 307 16:00:08 -10.493590 0.007130 BFGS: 308 16:00:08 -10.493696 0.006367 BFGS: 309 16:00:08 -10.493742 0.006029 BFGS: 310 16:00:09 -10.493755 0.005579 BFGS: 311 16:00:09 -10.493764 0.005617 BFGS: 312 16:00:09 -10.493787 0.005532 BFGS: 313 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16:00:35 -10.494159 0.000000 BFGS: 926 16:00:36 -10.494159 0.000000 BFGS: 927 16:00:36 -10.494159 0.000000 BFGS: 928 16:00:36 -10.494159 0.000000 BFGS: 929 16:00:36 -10.494159 0.000000 BFGS: 930 16:00:36 -10.494159 0.000000 BFGS: 931 16:00:36 -10.494159 0.000000 BFGS: 932 16:00:36 -10.494159 0.000000 BFGS: 933 16:00:36 -10.494159 0.000000 BFGS: 934 16:00:36 -10.494159 0.000000 BFGS: 935 16:00:36 -10.494159 0.000000 BFGS: 936 16:00:36 -10.494159 0.000000 BFGS: 937 16:00:36 -10.494159 0.000000 BFGS: 938 16:00:36 -10.494159 0.000000 BFGS: 939 16:00:36 -10.494159 0.000000 BFGS: 940 16:00:36 -10.494159 0.000000 BFGS: 941 16:00:36 -10.494159 0.000000 BFGS: 942 16:00:36 -10.494159 0.000000 BFGS: 943 16:00:36 -10.494159 0.000000 BFGS: 944 16:00:36 -10.494159 0.000000 BFGS: 945 16:00:36 -10.494159 0.000000 BFGS: 946 16:00:36 -10.494159 0.000000 BFGS: 947 16:00:36 -10.494159 0.000000 BFGS: 948 16:00:36 -10.494159 0.000000 BFGS: 949 16:00:37 -10.494159 0.000000 BFGS: 950 16:00:37 -10.494159 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16:00:38 -10.494159 0.000000 BFGS: 977 16:00:38 -10.494159 0.000000 BFGS: 978 16:00:38 -10.494159 0.000000 BFGS: 979 16:00:38 -10.494159 0.000000 BFGS: 980 16:00:38 -10.494159 0.000000 BFGS: 981 16:00:38 -10.494159 0.000000 BFGS: 982 16:00:38 -10.494159 0.000000 BFGS: 983 16:00:38 -10.494159 0.000000 BFGS: 984 16:00:38 -10.494159 0.000000 BFGS: 985 16:00:38 -10.494159 0.000000 BFGS: 986 16:00:38 -10.494159 0.000000 BFGS: 987 16:00:38 -10.494159 0.000000 BFGS: 988 16:00:38 -10.494159 0.000000 BFGS: 989 16:00:38 -10.494159 0.000000 BFGS: 990 16:00:38 -10.494159 0.000000 BFGS: 991 16:00:38 -10.494159 0.000000 BFGS: 992 16:00:38 -10.494159 0.000000 BFGS: 993 16:00:38 -10.494159 0.000000 BFGS: 994 16:00:38 -10.494159 0.000000 BFGS: 995 16:00:38 -10.494159 0.000000 BFGS: 996 16:00:38 -10.494159 0.000000 BFGS: 997 16:00:38 -10.494159 0.000000 BFGS: 998 16:00:38 -10.494159 0.000000 BFGS: 999 16:00:38 -10.494159 0.000000 BFGS: 1000 16:00:38 -10.494159 0.000000 BFGS: 1001 16:00:39 -10.494159 0.000000 BFGS: 1002 16:00:39 -10.494159 0.000000 BFGS: 1003 16:00:39 -10.494159 0.000000 BFGS: 1004 16:00:39 -10.494159 0.000000 BFGS: 1005 16:00:39 -10.494159 0.000000 BFGS: 1006 16:00:39 -10.494159 0.000000 BFGS: 1007 16:00:39 -10.494159 0.000000 BFGS: 1008 16:00:39 -10.494159 0.000000 BFGS: 1009 16:00:39 -10.494159 0.000000 BFGS: 1010 16:00:39 -10.494159 0.000000 BFGS: 1011 16:00:39 -10.494159 0.000000 BFGS: 1012 16:00:39 -10.494159 0.000000 BFGS: 1013 16:00:39 -10.494159 0.000000 BFGS: 1014 16:00:39 -10.494159 0.000000 BFGS: 1015 16:00:39 -10.494159 0.000000 BFGS: 1016 16:00:39 -10.494159 0.000000 BFGS: 1017 16:00:39 -10.494159 0.000000 BFGS: 1018 16:00:39 -10.494159 0.000000 BFGS: 1019 16:00:39 -10.494159 0.000000 BFGS: 1020 16:00:39 -10.494159 0.000000 BFGS: 1021 16:00:39 -10.494159 0.000000 BFGS: 1022 16:00:39 -10.494159 0.000000 BFGS: 1023 16:00:40 -10.494159 0.000000 BFGS: 1024 16:00:40 -10.494159 0.000000 BFGS: 1025 16:00:40 -10.494159 0.000000 BFGS: 1026 16:00:40 -10.494159 0.000000 BFGS: 1027 16:00:40 -10.494159 0.000000 BFGS: 1028 16:00:40 -10.494159 0.000000 BFGS: 1029 16:00:40 -10.494159 0.000000 BFGS: 1030 16:00:40 -10.494159 0.000000 BFGS: 1031 16:00:40 -10.494159 0.000000 BFGS: 1032 16:00:40 -10.494159 0.000000 BFGS: 1033 16:00:40 -10.494159 0.000000 BFGS: 1034 16:00:40 -10.494159 0.000000 BFGS: 1035 16:00:40 -10.494159 0.000000 BFGS: 1036 16:00:40 -10.494159 0.000000 Minimization converged after 1036 steps. Maximum force component: 1.0381153684284945e-08 eV/Angstrom Maximum stress component: 2.6066155630402574e-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([[14.544007590719188, -1.108335651064495, 0.9192827402056802], [-1.3266024408175954, 5.35809180890887, -0.2133045673383434], [1.2829975787354406, 1.6386023172806243, 9.338761275709077]]) forces = [[-1.62776496e-09 -1.55979718e-09 -3.10394772e-09] [ 1.62776496e-09 1.55979718e-09 3.10394772e-09] [-1.01386126e-09 2.40259719e-09 -7.96531030e-09] [ 1.01386126e-09 -2.40259719e-09 7.96531030e-09] [-5.42582634e-09 -2.94395101e-09 -3.00602595e-09] [ 5.42582634e-09 2.94395101e-09 3.00602595e-09] [-4.55511672e-09 -1.73541660e-09 -4.80934348e-09] [ 4.55511672e-09 1.73541660e-09 4.80934348e-09] [-6.16827920e-10 3.39086006e-10 -1.73379873e-09] [ 6.16827920e-10 -3.39086006e-10 1.73379873e-09] [ 2.56863506e-09 -1.08994922e-09 -3.81191179e-09] [-2.56863506e-09 1.08994922e-09 3.81191179e-09] [ 3.50832800e-09 -3.70792278e-09 -2.92877877e-09] [-3.50832800e-09 3.70792278e-09 2.92877877e-09] [ 3.91624233e-09 -5.07943202e-09 -2.49927640e-09] [-3.91624233e-09 5.07943202e-09 2.49927640e-09] [ 3.27607897e-09 -2.21655102e-09 -6.06713241e-09] [-3.27607897e-09 2.21655102e-09 6.06713241e-09] [ 6.81001999e-09 -9.39195868e-10 -4.59592789e-09] [-6.81001999e-09 9.39195868e-10 4.59592789e-09] [-2.55025276e-10 1.28596900e-09 -3.36611083e-09] [ 2.55025276e-10 -1.28596900e-09 3.36611083e-09] [ 5.03095660e-09 1.83492424e-09 -1.03811537e-08] [-5.03095660e-09 -1.83492424e-09 1.03811537e-08] [ 1.63735892e-09 2.50211181e-09 4.39157172e-09] [-1.63735892e-09 -2.50211181e-09 -4.39157172e-09] [-9.23517191e-11 1.40509002e-09 -1.66375991e-09] [ 9.23517191e-11 -1.40509002e-09 1.66375991e-09]] stress = [ 1.68036928e-10 -1.18673174e-10 2.60661556e-10 8.27382430e-11 -1.02330213e-10 -7.17109306e-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