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: Sim_LAMMPS_ReaxFF_IslamOstadhosseinBorodin_2015_LiS__SM_058492438145_000 ==== 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 14:53:13 -72.498574 2.550794 BFGS: 1 14:53:13 -75.004963 2.686073 BFGS: 2 14:53:13 -78.933350 2.707411 BFGS: 3 14:53:13 -74.586399 4.527504 BFGS: 4 14:53:13 -78.282739 4.569138 BFGS: 5 14:53:13 -76.653203 2.911135 BFGS: 6 14:53:13 -78.129197 3.547011 BFGS: 7 14:53:13 -76.135304 4.536887 BFGS: 8 14:53:13 -78.921104 3.952229 BFGS: 9 14:53:13 -77.806865 3.656903 BFGS: 10 14:53:13 -78.459398 3.522428 BFGS: 11 14:53:13 -77.012446 4.582184 BFGS: 12 14:53:13 -79.115432 3.275456 BFGS: 13 14:53:13 -78.785510 2.660272 BFGS: 14 14:53:13 -79.033799 3.031214 BFGS: 15 14:53:13 -78.064562 4.671272 BFGS: 16 14:53:13 -79.356278 1.685208 BFGS: 17 14:53:13 -79.126667 2.828539 BFGS: 18 14:53:13 -79.377168 1.028092 BFGS: 19 14:53:13 -79.185767 3.308598 BFGS: 20 14:53:13 -79.423376 0.845051 BFGS: 21 14:53:13 -79.403299 1.491675 BFGS: 22 14:53:13 -79.449097 1.392085 BFGS: 23 14:53:13 -79.320316 3.360199 BFGS: 24 14:53:13 -79.500484 0.652711 BFGS: 25 14:53:13 -79.524351 1.095307 BFGS: 26 14:53:13 -79.574584 1.331677 BFGS: 27 14:53:13 -79.657475 0.885138 BFGS: 28 14:53:13 -79.674794 0.806921 BFGS: 29 14:53:13 -79.686618 0.798258 BFGS: 30 14:53:13 -79.695798 0.464998 BFGS: 31 14:53:13 -79.705925 0.395910 BFGS: 32 14:53:13 -79.725840 0.700785 BFGS: 33 14:53:13 -79.738398 0.355646 BFGS: 34 14:53:13 -79.745640 0.186079 BFGS: 35 14:53:13 -79.751437 0.238708 BFGS: 36 14:53:13 -79.755665 0.188816 BFGS: 37 14:53:13 -79.760973 0.188615 BFGS: 38 14:53:13 -79.769180 0.244463 BFGS: 39 14:53:14 -79.777990 0.299107 BFGS: 40 14:53:14 -79.783899 0.185846 BFGS: 41 14:53:14 -79.786912 0.113792 BFGS: 42 14:53:14 -79.789878 0.203123 BFGS: 43 14:53:14 -79.797938 0.491368 BFGS: 44 14:53:14 -79.809302 0.732301 BFGS: 45 14:53:14 -79.822211 0.891321 BFGS: 46 14:53:14 -79.836113 0.996142 BFGS: 47 14:53:14 -79.850925 1.066254 BFGS: 48 14:53:14 -79.866058 1.129829 BFGS: 49 14:53:14 -79.883326 1.162940 BFGS: 50 14:53:14 -79.899479 1.164996 BFGS: 51 14:53:14 -79.918621 1.103413 BFGS: 52 14:53:14 -79.935664 1.003009 BFGS: 53 14:53:14 -79.953224 0.758024 BFGS: 54 14:53:14 -79.966101 0.483642 BFGS: 55 14:53:14 -79.975802 0.127814 BFGS: 56 14:53:14 -79.980809 0.359463 BFGS: 57 14:53:14 -79.985687 0.302100 BFGS: 58 14:53:14 -79.994176 0.363192 BFGS: 59 14:53:14 -80.001280 0.260688 BFGS: 60 14:53:14 -80.008362 0.219763 BFGS: 61 14:53:14 -80.017575 0.272768 BFGS: 62 14:53:14 -80.026196 0.383106 BFGS: 63 14:53:14 -80.034641 0.413516 BFGS: 64 14:53:14 -80.043718 0.396433 BFGS: 65 14:53:14 -80.051650 0.372646 BFGS: 66 14:53:14 -80.060416 0.304572 BFGS: 67 14:53:14 -80.070984 0.308782 BFGS: 68 14:53:14 -80.079239 0.315678 BFGS: 69 14:53:14 -80.090139 0.339171 BFGS: 70 14:53:14 -80.101319 0.349128 BFGS: 71 14:53:14 -80.114658 0.363868 BFGS: 72 14:53:15 -80.126899 0.373587 BFGS: 73 14:53:15 -80.141577 0.369192 BFGS: 74 14:53:15 -80.156896 0.366495 BFGS: 75 14:53:15 -80.173875 0.399026 BFGS: 76 14:53:15 -80.191355 0.418899 BFGS: 77 14:53:15 -80.208883 0.428441 BFGS: 78 14:53:15 -80.225616 0.425859 BFGS: 79 14:53:15 -80.243564 0.423075 BFGS: 80 14:53:15 -80.259178 0.376472 BFGS: 81 14:53:15 -80.277771 0.737426 BFGS: 82 14:53:15 -80.288995 0.606305 BFGS: 83 14:53:15 -80.302303 0.277182 BFGS: 84 14:53:15 -80.315348 0.249574 BFGS: 85 14:53:15 -80.326643 0.282885 BFGS: 86 14:53:15 -80.341680 0.335880 BFGS: 87 14:53:15 -80.351196 0.485959 BFGS: 88 14:53:15 -80.358940 0.448198 BFGS: 89 14:53:15 -80.363363 0.300793 BFGS: 90 14:53:15 -80.370529 0.227222 BFGS: 91 14:53:15 -80.376745 0.228118 BFGS: 92 14:53:15 -80.381574 0.171994 BFGS: 93 14:53:15 -80.386008 0.141272 BFGS: 94 14:53:15 -80.390627 0.201567 BFGS: 95 14:53:15 -80.397293 0.311813 BFGS: 96 14:53:15 -80.407127 0.427389 BFGS: 97 14:53:15 -80.420277 0.461483 BFGS: 98 14:53:15 -80.431347 0.395090 BFGS: 99 14:53:15 -80.448643 0.448753 BFGS: 100 14:53:15 -80.458820 0.483417 BFGS: 101 14:53:15 -80.468182 0.421491 BFGS: 102 14:53:15 -80.478421 0.475817 BFGS: 103 14:53:15 -80.488326 0.389871 BFGS: 104 14:53:15 -80.498718 0.257402 BFGS: 105 14:53:16 -80.505877 0.223929 BFGS: 106 14:53:16 -80.508167 0.258438 BFGS: 107 14:53:16 -80.512223 0.214636 BFGS: 108 14:53:16 -80.514056 0.170996 BFGS: 109 14:53:16 -80.518921 0.251356 BFGS: 110 14:53:16 -80.521260 0.204920 BFGS: 111 14:53:16 -80.526657 0.166328 BFGS: 112 14:53:16 -80.526270 0.272133 BFGS: 113 14:53:16 -80.533193 0.289490 BFGS: 114 14:53:16 -80.537866 0.199257 BFGS: 115 14:53:16 -80.538236 0.198297 BFGS: 116 14:53:16 -80.543772 0.195715 BFGS: 117 14:53:16 -80.546435 0.201539 BFGS: 118 14:53:16 -80.550582 0.191574 BFGS: 119 14:53:16 -80.555285 0.139211 BFGS: 120 14:53:16 -80.561247 0.179205 BFGS: 121 14:53:16 -80.566064 0.130627 BFGS: 122 14:53:16 -80.565935 0.151133 BFGS: 123 14:53:16 -80.567814 0.144734 BFGS: 124 14:53:16 -80.569595 0.100808 BFGS: 125 14:53:16 -80.571776 0.128872 BFGS: 126 14:53:16 -80.576450 0.169611 BFGS: 127 14:53:16 -80.579147 0.190003 BFGS: 128 14:53:16 -80.583107 0.188313 BFGS: 129 14:53:16 -80.586804 0.219615 BFGS: 130 14:53:16 -80.591589 0.185203 BFGS: 131 14:53:16 -80.594342 0.223556 BFGS: 132 14:53:16 -80.595808 0.158277 BFGS: 133 14:53:16 -80.598678 0.182687 BFGS: 134 14:53:16 -80.600918 0.165388 BFGS: 135 14:53:16 -80.604645 0.220836 BFGS: 136 14:53:16 -80.606985 0.214991 BFGS: 137 14:53:16 -80.610504 0.154648 BFGS: 138 14:53:16 -80.611614 0.099778 BFGS: 139 14:53:16 -80.612996 0.103123 BFGS: 140 14:53:16 -80.614147 0.116085 BFGS: 141 14:53:16 -80.615478 0.113478 BFGS: 142 14:53:16 -80.616421 0.082783 BFGS: 143 14:53:16 -80.617684 0.083219 BFGS: 144 14:53:16 -80.618612 0.098066 BFGS: 145 14:53:16 -80.620032 0.075179 BFGS: 146 14:53:17 -80.621365 0.083640 BFGS: 147 14:53:17 -80.622096 0.093841 BFGS: 148 14:53:17 -80.622939 0.060973 BFGS: 149 14:53:17 -80.621835 0.078174 BFGS: 150 14:53:17 -80.624196 0.119151 BFGS: 151 14:53:17 -80.623374 0.133151 BFGS: 152 14:53:17 -80.624648 0.134796 BFGS: 153 14:53:17 -80.627075 0.107676 BFGS: 154 14:53:17 -80.628050 0.132122 BFGS: 155 14:53:17 -80.627439 0.130599 BFGS: 156 14:53:17 -80.632937 0.103464 BFGS: 157 14:53:17 -80.633619 0.078445 BFGS: 158 14:53:17 -80.633635 0.144038 BFGS: 159 14:53:17 -80.636659 0.105896 BFGS: 160 14:53:17 -80.636519 0.135347 BFGS: 161 14:53:17 -80.636102 0.088973 BFGS: 162 14:53:17 -80.639895 0.120844 BFGS: 163 14:53:17 -80.639188 0.109026 BFGS: 164 14:53:17 -80.641074 0.136417 BFGS: 165 14:53:17 -80.642610 0.112756 BFGS: 166 14:53:17 -80.643863 0.087923 BFGS: 167 14:53:17 -80.645359 0.109360 BFGS: 168 14:53:17 -80.646606 0.122768 BFGS: 169 14:53:17 -80.648868 0.157889 BFGS: 170 14:53:17 -80.651505 0.160669 BFGS: 171 14:53:17 -80.654955 0.229612 BFGS: 172 14:53:17 -80.658592 0.216910 BFGS: 173 14:53:17 -80.662633 0.147311 BFGS: 174 14:53:17 -80.652962 0.144133 BFGS: 175 14:53:17 -80.658275 0.191867 BFGS: 176 14:53:17 -80.659895 0.111264 BFGS: 177 14:53:17 -80.662521 0.119753 BFGS: 178 14:53:17 -80.661370 0.075263 BFGS: 179 14:53:17 -80.662193 0.048286 BFGS: 180 14:53:17 -80.664003 0.115779 BFGS: 181 14:53:18 -80.665055 0.118736 BFGS: 182 14:53:18 -80.665483 0.135483 BFGS: 183 14:53:18 -80.667414 0.098040 BFGS: 184 14:53:18 -80.668658 0.094291 BFGS: 185 14:53:18 -80.669737 0.080414 BFGS: 186 14:53:18 -80.670817 0.095786 BFGS: 187 14:53:18 -80.672332 0.117487 BFGS: 188 14:53:18 -80.674457 0.118816 BFGS: 189 14:53:18 -80.676085 0.114842 BFGS: 190 14:53:18 -80.676539 0.081791 BFGS: 191 14:53:18 -80.677459 0.051473 BFGS: 192 14:53:18 -80.677870 0.069643 BFGS: 193 14:53:18 -80.681475 0.057631 BFGS: 194 14:53:18 -80.682088 0.038054 BFGS: 195 14:53:18 -80.683217 0.067045 BFGS: 196 14:53:18 -80.683780 0.080558 BFGS: 197 14:53:18 -80.684338 0.076160 BFGS: 198 14:53:18 -80.680634 0.050896 BFGS: 199 14:53:18 -80.682911 0.051495 BFGS: 200 14:53:18 -80.686997 0.064315 BFGS: 201 14:53:18 -80.684647 0.058124 BFGS: 202 14:53:18 -80.685307 0.046211 BFGS: 203 14:53:18 -80.687274 0.132890 BFGS: 204 14:53:18 -80.685020 0.176304 BFGS: 205 14:53:18 -80.688487 0.189401 BFGS: 206 14:53:18 -80.690532 0.172269 BFGS: 207 14:53:18 -80.692100 0.123028 BFGS: 208 14:53:19 -80.693324 0.090880 BFGS: 209 14:53:19 -80.694026 0.080792 BFGS: 210 14:53:19 -80.694731 0.076747 BFGS: 211 14:53:19 -80.696071 0.095759 BFGS: 212 14:53:19 -80.696733 0.105800 BFGS: 213 14:53:19 -80.697782 0.102832 BFGS: 214 14:53:19 -80.698932 0.125025 BFGS: 215 14:53:19 -80.699619 0.071055 BFGS: 216 14:53:19 -80.702496 0.076623 BFGS: 217 14:53:19 -80.700372 0.055690 BFGS: 218 14:53:19 -80.703293 0.060419 BFGS: 219 14:53:19 -80.703896 0.091383 BFGS: 220 14:53:19 -80.704699 0.073758 BFGS: 221 14:53:19 -80.705435 0.051200 BFGS: 222 14:53:19 -80.707351 0.056046 BFGS: 223 14:53:19 -80.707100 0.046983 BFGS: 224 14:53:19 -80.708486 0.049970 BFGS: 225 14:53:19 -80.704058 0.060970 BFGS: 226 14:53:19 -80.704556 0.055832 BFGS: 227 14:53:19 -80.707368 0.058546 BFGS: 228 14:53:19 -80.707793 0.064880 BFGS: 229 14:53:19 -80.708429 0.078333 BFGS: 230 14:53:19 -80.711111 0.136803 BFGS: 231 14:53:19 -80.708471 0.103732 BFGS: 232 14:53:19 -80.708510 0.095929 BFGS: 233 14:53:20 -80.712619 0.078175 BFGS: 234 14:53:20 -80.709640 0.079649 BFGS: 235 14:53:20 -80.713466 0.080192 BFGS: 236 14:53:20 -80.714006 0.055641 BFGS: 237 14:53:20 -80.714307 0.078748 BFGS: 238 14:53:20 -80.711561 0.049708 BFGS: 239 14:53:20 -80.714855 0.065323 BFGS: 240 14:53:20 -80.715236 0.069187 BFGS: 241 14:53:20 -80.712273 0.089148 BFGS: 242 14:53:20 -80.717148 0.099196 BFGS: 243 14:53:20 -80.719699 0.126456 BFGS: 244 14:53:20 -80.721115 0.125864 BFGS: 245 14:53:20 -80.723098 0.149013 BFGS: 246 14:53:20 -80.728511 0.132171 BFGS: 247 14:53:20 -80.732024 0.123937 BFGS: 248 14:53:20 -80.733249 0.128607 BFGS: 249 14:53:20 -80.734061 0.371170 BFGS: 250 14:53:20 -80.736101 0.128115 BFGS: 251 14:53:20 -80.737007 0.082390 BFGS: 252 14:53:20 -80.734152 0.110376 BFGS: 253 14:53:20 -80.736163 0.079313 BFGS: 254 14:53:20 -80.739474 0.062806 BFGS: 255 14:53:20 -80.739071 0.076035 BFGS: 256 14:53:20 -80.739724 0.090117 BFGS: 257 14:53:20 -80.738715 0.053946 BFGS: 258 14:53:20 -80.738027 0.077748 BFGS: 259 14:53:20 -80.740909 0.031838 BFGS: 260 14:53:20 -80.739167 0.062021 BFGS: 261 14:53:20 -80.738401 0.024501 BFGS: 262 14:53:20 -80.742015 0.062701 BFGS: 263 14:53:20 -80.743046 0.027802 BFGS: 264 14:53:20 -80.736129 0.041821 BFGS: 265 14:53:20 -80.738715 0.024424 BFGS: 266 14:53:20 -80.744057 0.036212 BFGS: 267 14:53:20 -80.742682 0.029701 BFGS: 268 14:53:21 -80.741670 0.029149 BFGS: 269 14:53:21 -80.744490 0.036908 BFGS: 270 14:53:21 -80.742164 0.072759 BFGS: 271 14:53:21 -80.745152 0.069255 BFGS: 272 14:53:21 -80.746588 0.086279 BFGS: 273 14:53:21 -80.745672 0.089053 BFGS: 274 14:53:21 -80.748845 0.076543 BFGS: 275 14:53:21 -80.748776 0.068386 BFGS: 276 14:53:21 -80.749267 0.066681 BFGS: 277 14:53:21 -80.752147 0.052160 BFGS: 278 14:53:21 -80.753793 0.041755 BFGS: 279 14:53:21 -80.753756 0.032333 BFGS: 280 14:53:21 -80.751255 0.032830 BFGS: 281 14:53:21 -80.754154 0.043192 BFGS: 282 14:53:21 -80.752818 0.041715 BFGS: 283 14:53:21 -80.755858 0.024369 BFGS: 284 14:53:21 -80.757849 0.074662 BFGS: 285 14:53:21 -80.753502 0.141036 BFGS: 286 14:53:21 -80.754749 0.066930 BFGS: 287 14:53:21 -80.755617 0.061527 BFGS: 288 14:53:21 -80.754161 0.069841 BFGS: 289 14:53:21 -80.752186 0.056838 BFGS: 290 14:53:21 -80.754590 0.087238 BFGS: 291 14:53:21 -80.754926 0.030551 BFGS: 292 14:53:21 -80.752414 0.038003 BFGS: 293 14:53:22 -80.752480 0.014718 BFGS: 294 14:53:22 -80.755152 0.018654 BFGS: 295 14:53:22 -80.755853 0.020028 BFGS: 296 14:53:22 -80.753622 0.028266 BFGS: 297 14:53:22 -80.750961 0.023022 BFGS: 298 14:53:22 -80.753725 0.016737 BFGS: 299 14:53:22 -80.752659 0.031710 BFGS: 300 14:53:22 -80.752803 0.025574 BFGS: 301 14:53:22 -80.756318 0.026403 BFGS: 302 14:53:22 -80.753717 0.027907 BFGS: 303 14:53:22 -80.755935 0.039916 BFGS: 304 14:53:22 -80.751230 0.049059 BFGS: 305 14:53:22 -80.757116 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15:01:55 -80.763028 0.012984 BFGS: 9745 15:01:55 -80.764634 0.004147 BFGS: 9746 15:01:55 -80.762227 0.008495 BFGS: 9747 15:01:55 -80.764638 0.004059 BFGS: 9748 15:01:55 -80.764628 0.004787 BFGS: 9749 15:01:55 -80.761971 0.014311 BFGS: 9750 15:01:55 -80.762220 0.008659 BFGS: 9751 15:01:55 -80.764624 0.006603 BFGS: 9752 15:01:55 -80.764639 0.006061 BFGS: 9753 15:01:55 -80.761960 0.014146 BFGS: 9754 15:01:55 -80.764633 0.004180 BFGS: 9755 15:01:55 -80.762231 0.008437 BFGS: 9756 15:01:55 -80.764637 0.004085 BFGS: 9757 15:01:55 -80.764640 0.004031 BFGS: 9758 15:01:55 -80.761965 0.014287 BFGS: 9759 15:01:55 -80.762221 0.008634 BFGS: 9760 15:01:55 -80.764622 0.006666 BFGS: 9761 15:01:55 -80.764656 0.006089 BFGS: 9762 15:01:55 -80.763069 0.013058 BFGS: 9763 15:01:55 -80.764638 0.004056 BFGS: 9764 15:01:55 -80.762216 0.008737 BFGS: 9765 15:01:55 -80.764657 0.003983 BFGS: 9766 15:01:55 -80.762233 0.008379 BFGS: 9767 15:01:55 -80.762237 0.008292 BFGS: 9768 15:01:55 -80.763991 0.014103 BFGS: 9769 15:01:55 -80.764626 0.006513 BFGS: 9770 15:01:55 -80.763081 0.005612 BFGS: 9771 15:01:55 -80.764657 0.005855 BFGS: 9772 15:01:55 -80.762228 0.008474 BFGS: 9773 15:01:55 -80.764636 0.004115 BFGS: 9774 15:01:55 -80.764639 0.004044 BFGS: 9775 15:01:55 -80.761965 0.014176 BFGS: 9776 15:01:56 -80.762222 0.008615 BFGS: 9777 15:01:56 -80.764621 0.006647 BFGS: 9778 15:01:56 -80.764656 0.006079 BFGS: 9779 15:01:56 -80.763069 0.012981 BFGS: 9780 15:01:56 -80.764638 0.004056 BFGS: 9781 15:01:56 -80.762216 0.008726 BFGS: 9782 15:01:56 -80.764657 0.003984 BFGS: 9783 15:01:56 -80.762233 0.008372 BFGS: 9784 15:01:56 -80.762237 0.008286 BFGS: 9785 15:01:56 -80.763991 0.014108 BFGS: 9786 15:01:56 -80.764626 0.006485 BFGS: 9787 15:01:56 -80.763081 0.005598 BFGS: 9788 15:01:56 -80.764657 0.005851 BFGS: 9789 15:01:56 -80.762228 0.008469 BFGS: 9790 15:01:56 -80.764636 0.004114 BFGS: 9791 15:01:56 -80.764639 0.004045 BFGS: 9792 15:01:56 -80.761965 0.014164 BFGS: 9793 15:01:56 -80.762222 0.008611 BFGS: 9794 15:01:56 -80.764621 0.006631 BFGS: 9795 15:01:56 -80.764656 0.006069 BFGS: 9796 15:01:56 -80.763069 0.012970 BFGS: 9797 15:01:56 -80.764638 0.004057 BFGS: 9798 15:01:56 -80.762216 0.008722 BFGS: 9799 15:01:56 -80.764657 0.003985 BFGS: 9800 15:01:56 -80.762233 0.008370 BFGS: 9801 15:01:56 -80.762237 0.008284 BFGS: 9802 15:01:56 -80.764062 0.009815 BFGS: 9803 15:01:56 -80.764624 0.006507 BFGS: 9804 15:01:56 -80.763071 0.006035 BFGS: 9805 15:01:56 -80.764635 0.004142 BFGS: 9806 15:01:56 -80.762216 0.008712 BFGS: 9807 15:01:56 -80.764640 0.004033 BFGS: 9808 15:01:56 -80.762236 0.008295 BFGS: 9809 15:01:56 -80.764640 0.004011 BFGS: 9810 15:01:56 -80.764656 0.003995 BFGS: 9811 15:01:56 -80.762221 0.008661 BFGS: 9812 15:01:56 -80.762235 0.008334 BFGS: 9813 15:01:56 -80.763990 0.014244 BFGS: 9814 15:01:56 -80.764626 0.006709 BFGS: 9815 15:01:56 -80.763081 0.005708 BFGS: 9816 15:01:56 -80.764657 0.005848 BFGS: 9817 15:01:56 -80.762228 0.008509 BFGS: 9818 15:01:56 -80.764636 0.004090 BFGS: 9819 15:01:56 -80.764639 0.004006 BFGS: 9820 15:01:56 -80.761963 0.014199 BFGS: 9821 15:01:56 -80.762222 0.008637 BFGS: 9822 15:01:56 -80.764621 0.006752 BFGS: 9823 15:01:56 -80.764656 0.006127 BFGS: 9824 15:01:56 -80.762705 0.012970 BFGS: 9825 15:01:56 -80.764658 0.005826 BFGS: 9826 15:01:56 -80.762234 0.008378 BFGS: 9827 15:01:57 -80.764636 0.004092 BFGS: 9828 15:01:57 -80.764626 0.004770 BFGS: 9829 15:01:57 -80.761961 0.014289 BFGS: 9830 15:01:57 -80.762223 0.008616 BFGS: 9831 15:01:57 -80.764619 0.006742 BFGS: 9832 15:01:57 -80.764655 0.006106 BFGS: 9833 15:01:57 -80.762705 0.013057 BFGS: 9834 15:01:57 -80.764658 0.005827 BFGS: 9835 15:01:57 -80.762234 0.008369 BFGS: 9836 15:01:57 -80.764636 0.004102 BFGS: 9837 15:01:57 -80.764626 0.004767 BFGS: 9838 15:01:57 -80.761971 0.015350 BFGS: 9839 15:01:57 -80.762235 0.008616 BFGS: 9840 15:01:57 -80.764606 0.006746 BFGS: 9841 15:01:57 -80.764642 0.006101 BFGS: 9842 15:01:57 -80.762717 0.014064 BFGS: 9843 15:01:57 -80.764646 0.005830 BFGS: 9844 15:01:57 -80.762247 0.008372 BFGS: 9845 15:01:57 -80.764636 0.004104 BFGS: 9846 15:01:57 -80.764638 0.004043 BFGS: 9847 15:01:57 -80.761964 0.014240 BFGS: 9848 15:01:57 -80.762236 0.008605 BFGS: 9849 15:01:57 -80.764607 0.006712 BFGS: 9850 15:01:57 -80.764643 0.006091 BFGS: 9851 15:01:57 -80.762717 0.014049 BFGS: 9852 15:01:57 -80.764658 0.005831 BFGS: 9853 15:01:57 -80.762247 0.008374 BFGS: 9854 15:01:57 -80.764636 0.004104 BFGS: 9855 15:01:57 -80.764638 0.004043 BFGS: 9856 15:01:57 -80.761964 0.014251 BFGS: 9857 15:01:57 -80.762223 0.008608 BFGS: 9858 15:01:57 -80.764619 0.006708 BFGS: 9859 15:01:57 -80.764655 0.006088 BFGS: 9860 15:01:57 -80.762747 0.012992 BFGS: 9861 15:01:57 -80.764636 0.004100 BFGS: 9862 15:01:57 -80.762223 0.008631 BFGS: 9863 15:01:57 -80.764627 0.004775 BFGS: 9864 15:01:57 -80.764657 0.003961 BFGS: 9865 15:01:57 -80.763104 0.005328 BFGS: 9866 15:01:57 -80.762232 0.008681 BFGS: 9867 15:01:57 -80.764639 0.006371 BFGS: 9868 15:01:57 -80.764653 0.006020 BFGS: 9869 15:01:57 -80.762696 0.014301 BFGS: 9870 15:01:57 -80.764640 0.003987 BFGS: 9871 15:01:57 -80.762220 0.008676 BFGS: 9872 15:01:57 -80.762248 0.008322 BFGS: 9873 15:01:57 -80.763977 0.014296 BFGS: 9874 15:01:57 -80.764614 0.006650 BFGS: 9875 15:01:57 -80.763094 0.005705 BFGS: 9876 15:01:57 -80.764645 0.005818 BFGS: 9877 15:01:58 -80.762240 0.008506 BFGS: 9878 15:01:58 -80.764636 0.004092 BFGS: 9879 15:01:58 -80.764639 0.004015 BFGS: 9880 15:01:58 -80.761978 0.015238 BFGS: 9881 15:01:58 -80.762234 0.008648 BFGS: 9882 15:01:58 -80.764608 0.006736 BFGS: 9883 15:01:58 -80.764643 0.006099 BFGS: 9884 15:01:58 -80.763079 0.014056 BFGS: 9885 15:01:58 -80.764638 0.004040 BFGS: 9886 15:01:58 -80.762228 0.008765 BFGS: 9887 15:01:58 -80.764669 0.003962 BFGS: 9888 15:01:58 -80.762245 0.008392 BFGS: 9889 15:01:58 -80.762249 0.008300 BFGS: 9890 15:01:58 -80.763978 0.014224 BFGS: 9891 15:01:58 -80.764614 0.006568 BFGS: 9892 15:01:58 -80.763093 0.005681 BFGS: 9893 15:01:58 -80.764645 0.005843 BFGS: 9894 15:01:58 -80.762240 0.008499 BFGS: 9895 15:01:58 -80.764636 0.004102 BFGS: 9896 15:01:58 -80.764639 0.004027 BFGS: 9897 15:01:58 -80.761965 0.014207 BFGS: 9898 15:01:58 -80.762222 0.008642 BFGS: 9899 15:01:58 -80.764608 0.006728 BFGS: 9900 15:01:58 -80.764655 0.006103 BFGS: 9901 15:01:58 -80.763068 0.013015 BFGS: 9902 15:01:58 -80.764638 0.004042 BFGS: 9903 15:01:58 -80.762216 0.008753 BFGS: 9904 15:01:58 -80.764657 0.003962 BFGS: 9905 15:01:58 -80.762245 0.008389 BFGS: 9906 15:01:58 -80.762249 0.008298 BFGS: 9907 15:01:58 -80.763978 0.014177 BFGS: 9908 15:01:58 -80.764613 0.006561 BFGS: 9909 15:01:58 -80.763093 0.005659 BFGS: 9910 15:01:58 -80.764645 0.005837 BFGS: 9911 15:01:58 -80.762240 0.008495 BFGS: 9912 15:01:58 -80.764636 0.004098 BFGS: 9913 15:01:58 -80.764639 0.004023 BFGS: 9914 15:01:58 -80.761965 0.014209 BFGS: 9915 15:01:58 -80.762222 0.008640 BFGS: 9916 15:01:58 -80.764619 0.006723 BFGS: 9917 15:01:58 -80.764655 0.006100 BFGS: 9918 15:01:58 -80.762705 0.013013 BFGS: 9919 15:01:58 -80.764658 0.005823 BFGS: 9920 15:01:58 -80.762234 0.008378 BFGS: 9921 15:01:58 -80.764624 0.004753 BFGS: 9922 15:01:58 -80.764626 0.004767 BFGS: 9923 15:01:58 -80.761977 0.015362 BFGS: 9924 15:01:58 -80.762235 0.008618 BFGS: 9925 15:01:58 -80.764606 0.006759 BFGS: 9926 15:01:58 -80.764642 0.006103 BFGS: 9927 15:01:59 -80.762759 0.014124 BFGS: 9928 15:01:59 -80.764636 0.004091 BFGS: 9929 15:01:59 -80.762235 0.008632 BFGS: 9930 15:01:59 -80.764640 0.004001 BFGS: 9931 15:01:59 -80.764669 0.003947 BFGS: 9932 15:01:59 -80.763091 0.005332 BFGS: 9933 15:01:59 -80.762220 0.008682 BFGS: 9934 15:01:59 -80.764639 0.006361 BFGS: 9935 15:01:59 -80.764653 0.006003 BFGS: 9936 15:01:59 -80.762696 0.014414 BFGS: 9937 15:01:59 -80.764641 0.003973 BFGS: 9938 15:01:59 -80.762220 0.008688 BFGS: 9939 15:01:59 -80.762248 0.008330 BFGS: 9940 15:01:59 -80.763990 0.014218 BFGS: 9941 15:01:59 -80.764614 0.006651 BFGS: 9942 15:01:59 -80.763094 0.005723 BFGS: 9943 15:01:59 -80.764658 0.005798 BFGS: 9944 15:01:59 -80.762240 0.008511 BFGS: 9945 15:01:59 -80.764636 0.004084 BFGS: 9946 15:01:59 -80.764639 0.004005 BFGS: 9947 15:01:59 -80.761903 0.014180 BFGS: 9948 15:01:59 -80.762220 0.008696 BFGS: 9949 15:01:59 -80.764596 0.007207 BFGS: 9950 15:01:59 -80.764649 0.006194 BFGS: 9951 15:01:59 -80.763068 0.012954 BFGS: 9952 15:01:59 -80.764636 0.004084 BFGS: 9953 15:01:59 -80.762219 0.008713 BFGS: 9954 15:01:59 -80.764628 0.004780 BFGS: 9955 15:01:59 -80.762248 0.008328 BFGS: 9956 15:01:59 -80.764668 0.003974 BFGS: 9957 15:01:59 -80.764656 0.003962 BFGS: 9958 15:01:59 -80.762568 0.015620 BFGS: 9959 15:01:59 -80.762225 0.008860 BFGS: 9960 15:01:59 -80.764512 0.009332 BFGS: 9961 15:01:59 -80.764621 0.006747 BFGS: 9962 15:01:59 -80.762711 0.015514 BFGS: 9963 15:01:59 -80.764637 0.005986 BFGS: 9964 15:01:59 -80.764627 0.004764 BFGS: 9965 15:01:59 -80.762459 0.012750 BFGS: 9966 15:01:59 -80.762223 0.008972 BFGS: 9967 15:01:59 -80.764574 0.007724 BFGS: 9968 15:01:59 -80.764635 0.006343 BFGS: 9969 15:01:59 -80.762711 0.015268 BFGS: 9970 15:01:59 -80.764642 0.005824 BFGS: 9971 15:01:59 -80.764669 0.003873 BFGS: 9972 15:01:59 -80.762561 0.015315 BFGS: 9973 15:01:59 -80.762224 0.008898 BFGS: 9974 15:01:59 -80.764508 0.008722 BFGS: 9975 15:01:59 -80.764621 0.006565 BFGS: 9976 15:02:00 -80.762752 0.015358 BFGS: 9977 15:02:00 -80.764641 0.005813 BFGS: 9978 15:02:00 -80.762248 0.008377 BFGS: 9979 15:02:00 -80.764646 0.005771 BFGS: 9980 15:02:00 -80.764624 0.004744 BFGS: 9981 15:02:00 -80.762550 0.015288 BFGS: 9982 15:02:00 -80.762230 0.008763 BFGS: 9983 15:02:00 -80.764504 0.008665 BFGS: 9984 15:02:00 -80.764619 0.006544 BFGS: 9985 15:02:00 -80.762758 0.014059 BFGS: 9986 15:02:00 -80.764642 0.005804 BFGS: 9987 15:02:00 -80.762247 0.008399 BFGS: 9988 15:02:00 -80.764646 0.005778 BFGS: 9989 15:02:00 -80.764624 0.004750 BFGS: 9990 15:02:00 -80.762543 0.015203 BFGS: 9991 15:02:00 -80.762229 0.008794 BFGS: 9992 15:02:00 -80.764503 0.008693 BFGS: 9993 15:02:00 -80.764619 0.006517 BFGS: 9994 15:02:00 -80.762759 0.014024 BFGS: 9995 15:02:00 -80.764642 0.005804 BFGS: 9996 15:02:00 -80.762247 0.008401 BFGS: 9997 15:02:00 -80.764646 0.005786 BFGS: 9998 15:02:00 -80.764636 0.004068 BFGS: 9999 15:02:00 -80.762540 0.015148 BFGS: 10000 15:02:00 -80.762228 0.008812 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.009534802189794602 eV/Angstrom Maximum stress component: 6.157736808807803e-05 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 = [[0.34897281 0.59162611 0.42063 ] [0.65102719 0.40837389 0.57937 ] [0.2885936 0.88784449 0.45401783] [0.7114064 0.11215551 0.54598217] [0.13889986 0.77597063 0.43095838] [0.86110014 0.22402937 0.56904162] [0.05082558 0.69308905 0.63789702] [0.94917442 0.30691095 0.36210298] [0.05095225 0.08033997 0.66495184] [0.94904775 0.91966003 0.33504816] [0.15305609 0.19416106 0.79876445] [0.84694391 0.80583894 0.20123555] [0.09796551 0.92696388 0.02519248] [0.90203449 0.07303612 0.97480752] [0.10184272 0.51671868 0.04833147] [0.89815728 0.48328132 0.95166853] [0.1857814 0.40039524 0.21209906] [0.8142186 0.59960476 0.78790094] [0.30227928 0.31515756 0.11430329] [0.69772072 0.68484244 0.88569671] [0.42722052 0.68343167 0.03677745] [0.57277948 0.31656833 0.96322255] [0.43698058 0.89635845 0.80298108] [0.56301942 0.10364155 0.19701892] [0.50310923 0.71320519 0.67081308] [0.49689077 0.28679481 0.32918692] [0.39205207 0.39757326 0.62160159] [0.60794793 0.60242674 0.37839841]] cellpar = Cell([[15.129155589851969, -1.0703333736714467, 0.23001291169512686], [-1.3129173739982427, 5.271741843526596, 0.3955479048317969], [0.8383072790553056, 2.5147375877015756, 9.387235477505527]]) forces = [[ 6.55791418e-05 -1.43151714e-03 5.91393695e-05] [-6.55791418e-05 1.43151714e-03 -5.91393695e-05] [-1.69086979e-03 -4.46115845e-03 9.53480219e-03] [ 1.69086979e-03 4.46115845e-03 -9.53480219e-03] [ 1.29752506e-04 -1.94040126e-04 -1.22301849e-04] [-1.29752506e-04 1.94040126e-04 1.22301849e-04] [ 5.79819252e-04 -7.77358695e-04 6.54812332e-04] [-5.79819252e-04 7.77358695e-04 -6.54812332e-04] [-1.54274248e-04 5.47203244e-05 5.14512941e-05] [ 1.54274248e-04 -5.47203244e-05 -5.14512941e-05] [-6.26754557e-04 1.63882178e-03 2.40553387e-04] [ 6.26754557e-04 -1.63882178e-03 -2.40553387e-04] [-6.52744609e-05 -1.27622009e-04 8.78600409e-05] [ 6.52744609e-05 1.27622009e-04 -8.78600409e-05] [ 5.51615990e-04 -9.69191153e-04 -1.05861008e-03] [-5.51615990e-04 9.69191153e-04 1.05861008e-03] [ 3.58735072e-05 -9.19707386e-05 -1.07423955e-04] [-3.58735072e-05 9.19707386e-05 1.07423955e-04] [-1.53371974e-03 3.97035899e-03 -8.31602719e-03] [ 1.53371974e-03 -3.97035899e-03 8.31602719e-03] [-6.32431653e-04 1.06730830e-04 1.03204833e-04] [ 6.32431653e-04 -1.06730830e-04 -1.03204833e-04] [ 2.02664506e-04 -2.05222607e-04 -3.73194306e-04] [-2.02664506e-04 2.05222607e-04 3.73194306e-04] [-3.77192354e-03 -1.93377703e-03 1.40034492e-03] [ 3.77192354e-03 1.93377703e-03 -1.40034492e-03] [-2.29510942e-04 1.50543501e-04 2.34410117e-04] [ 2.29510942e-04 -1.50543501e-04 -2.34410117e-04]] stress = [-9.57014802e-06 7.26642137e-07 -6.15773681e-05 3.72305937e-05 -1.16587986e-06 -1.45859093e-05] energy per atom = -2.797124033460721 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0