element(s): ['Cl', 'Si'] AFLOW prototype label: A4B_mP20_14_4e_e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.0826', '0.52880161', '0.80584899', '128.8101', '0.40050299', '0.067517501', '0.095875337', '0.089862024', '0.93050015', '0.88511586', '0.20324451', '0.064336577', '0.69140272', '0.30180902', '0.65003556', '0.89592141', '0.24872577', '0.92787557', '0.8920299'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Si'] representative atom coordinates = [[0.59949701 0.0675175 0.30462765] [0.91013798 0.93050015 0.20474616] [0.79675549 0.06433658 0.51184179] [0.69819098 0.65003556 0.40588761] [0.75127423 0.92787557 0.35669587]] spacegroup = 14 cell = [[10.4602, 0, 0], [0, 6.9181, 0], [2.3616712388084, 0, 10.274673898464]] ========================================= Step Time Energy fmax BFGS: 0 13:57:21 21.107205 5.1609 BFGS: 1 13:57:21 17.018118 4.4789 BFGS: 2 13:57:21 13.451748 3.8760 BFGS: 3 13:57:21 10.348664 3.3435 BFGS: 4 13:57:21 7.655909 2.8735 BFGS: 5 13:57:21 5.326282 2.4589 BFGS: 6 13:57:21 3.317701 2.0937 BFGS: 7 13:57:21 1.592624 1.7738 BFGS: 8 13:57:21 0.117543 1.4960 BFGS: 9 13:57:21 -1.136697 1.3250 BFGS: 10 13:57:21 -2.196048 1.2199 BFGS: 11 13:57:21 -3.085164 1.1273 BFGS: 12 13:57:21 -3.815020 1.0471 BFGS: 13 13:57:21 -4.399706 0.9789 BFGS: 14 13:57:21 -4.868784 0.9207 BFGS: 15 13:57:21 -5.246021 0.8707 BFGS: 16 13:57:21 -5.550608 0.8297 BFGS: 17 13:57:21 -5.798056 0.7966 BFGS: 18 13:57:21 -6.000887 0.7678 BFGS: 19 13:57:21 -6.169157 0.7424 BFGS: 20 13:57:21 -6.310868 0.7196 BFGS: 21 13:57:21 -6.432307 0.6989 BFGS: 22 13:57:21 -6.538243 0.6797 BFGS: 23 13:57:21 -6.632311 0.6619 BFGS: 24 13:57:21 -6.717323 0.6450 BFGS: 25 13:57:21 -6.795337 0.6289 BFGS: 26 13:57:21 -6.867836 0.6134 BFGS: 27 13:57:21 -6.935877 0.5986 BFGS: 28 13:57:21 -7.000211 0.5843 BFGS: 29 13:57:21 -7.061373 0.5704 BFGS: 30 13:57:21 -7.119746 0.5570 BFGS: 31 13:57:21 -7.175613 0.5439 BFGS: 32 13:57:21 -7.229190 0.5313 BFGS: 33 13:57:21 -7.280652 0.5191 BFGS: 34 13:57:21 -7.330148 0.5072 BFGS: 35 13:57:21 -7.377819 0.4956 BFGS: 36 13:57:21 -7.423799 0.4844 BFGS: 37 13:57:21 -7.468224 0.4735 BFGS: 38 13:57:21 -7.511236 0.4629 BFGS: 39 13:57:21 -7.552981 0.4525 BFGS: 40 13:57:21 -7.593611 0.4424 BFGS: 41 13:57:21 -7.633285 0.4324 BFGS: 42 13:57:21 -7.672166 0.4226 BFGS: 43 13:57:21 -7.710419 0.4130 BFGS: 44 13:57:21 -7.748207 0.4034 BFGS: 45 13:57:21 -7.785691 0.3939 BFGS: 46 13:57:21 -7.823023 0.3844 BFGS: 47 13:57:21 -7.860345 0.3748 BFGS: 48 13:57:21 -7.897784 0.3653 BFGS: 49 13:57:21 -7.935449 0.3556 BFGS: 50 13:57:21 -7.973427 0.3459 BFGS: 51 13:57:21 -8.011784 0.3360 BFGS: 52 13:57:21 -8.050561 0.3260 BFGS: 53 13:57:21 -8.089770 0.3159 BFGS: 54 13:57:22 -8.129399 0.3055 BFGS: 55 13:57:22 -8.169406 0.3038 BFGS: 56 13:57:22 -8.209723 0.3016 BFGS: 57 13:57:22 -8.250253 0.2984 BFGS: 58 13:57:22 -8.290876 0.2941 BFGS: 59 13:57:22 -8.331446 0.2886 BFGS: 60 13:57:22 -8.371793 0.2820 BFGS: 61 13:57:22 -8.411733 0.2743 BFGS: 62 13:57:22 -8.451060 0.2653 BFGS: 63 13:57:22 -8.489559 0.2552 BFGS: 64 13:57:22 -8.527006 0.2440 BFGS: 65 13:57:22 -8.563171 0.2318 BFGS: 66 13:57:22 -8.597823 0.2186 BFGS: 67 13:57:22 -8.630734 0.2047 BFGS: 68 13:57:22 -8.661683 0.1902 BFGS: 69 13:57:22 -8.690459 0.1754 BFGS: 70 13:57:22 -8.716870 0.1610 BFGS: 71 13:57:22 -8.740753 0.1534 BFGS: 72 13:57:22 -8.762005 0.1499 BFGS: 73 13:57:22 -8.780652 0.1476 BFGS: 74 13:57:22 -8.797090 0.1466 BFGS: 75 13:57:22 -8.811580 0.1475 BFGS: 76 13:57:22 -8.826445 0.1574 BFGS: 77 13:57:22 -8.845460 0.1709 BFGS: 78 13:57:22 -8.867737 0.1793 BFGS: 79 13:57:22 -8.890968 0.1809 BFGS: 80 13:57:22 -8.914182 0.1752 BFGS: 81 13:57:22 -8.935056 0.1627 BFGS: 82 13:57:22 -8.954823 0.1569 BFGS: 83 13:57:22 -8.974690 0.1552 BFGS: 84 13:57:22 -8.995860 0.1505 BFGS: 85 13:57:22 -9.010735 0.1429 BFGS: 86 13:57:22 -9.024175 0.1350 BFGS: 87 13:57:22 -9.035385 0.1283 BFGS: 88 13:57:23 -9.045430 0.1223 BFGS: 89 13:57:23 -9.054594 0.1167 BFGS: 90 13:57:23 -9.062994 0.1114 BFGS: 91 13:57:23 -9.070701 0.1065 BFGS: 92 13:57:23 -9.077776 0.1018 BFGS: 93 13:57:23 -9.084276 0.0973 BFGS: 94 13:57:23 -9.090266 0.0942 BFGS: 95 13:57:23 -9.095812 0.0944 BFGS: 96 13:57:23 -9.100987 0.0973 BFGS: 97 13:57:23 -9.105870 0.1000 BFGS: 98 13:57:23 -9.110546 0.1026 BFGS: 99 13:57:23 -9.115103 0.1049 BFGS: 100 13:57:23 -9.119634 0.1069 BFGS: 101 13:57:23 -9.124231 0.1087 BFGS: 102 13:57:23 -9.128988 0.1102 BFGS: 103 13:57:23 -9.133993 0.1115 BFGS: 104 13:57:23 -9.139331 0.1124 BFGS: 105 13:57:23 -9.145082 0.1130 BFGS: 106 13:57:23 -9.151319 0.1133 BFGS: 107 13:57:23 -9.158113 0.1133 BFGS: 108 13:57:23 -9.165532 0.1128 BFGS: 109 13:57:23 -9.173644 0.1120 BFGS: 110 13:57:23 -9.182517 0.1108 BFGS: 111 13:57:23 -9.192227 0.1091 BFGS: 112 13:57:23 -9.202855 0.1069 BFGS: 113 13:57:23 -9.214492 0.1042 BFGS: 114 13:57:23 -9.227243 0.1008 BFGS: 115 13:57:23 -9.241230 0.0967 BFGS: 116 13:57:23 -9.256593 0.0918 BFGS: 117 13:57:23 -9.273484 0.0858 BFGS: 118 13:57:23 -9.292035 0.0783 BFGS: 119 13:57:23 -9.309833 0.0704 BFGS: 120 13:57:23 -9.324606 0.0632 BFGS: 121 13:57:23 -9.336554 0.0593 BFGS: 122 13:57:23 -9.345849 0.0612 BFGS: 123 13:57:23 -9.350701 0.0625 BFGS: 124 13:57:23 -9.354122 0.0636 BFGS: 125 13:57:23 -9.357072 0.0645 BFGS: 126 13:57:23 -9.359773 0.0645 BFGS: 127 13:57:23 -9.362358 0.0640 BFGS: 128 13:57:23 -9.364906 0.0632 BFGS: 129 13:57:23 -9.367508 0.0621 BFGS: 130 13:57:23 -9.370307 0.0607 BFGS: 131 13:57:23 -9.373548 0.0590 BFGS: 132 13:57:23 -9.377674 0.0569 BFGS: 133 13:57:23 -9.383567 0.0539 BFGS: 134 13:57:23 -9.393375 0.0491 BFGS: 135 13:57:23 -9.407853 0.0473 BFGS: 136 13:57:23 -9.416708 0.0453 BFGS: 137 13:57:23 -9.423136 0.0428 BFGS: 138 13:57:23 -9.428531 0.0410 BFGS: 139 13:57:23 -9.433121 0.0411 BFGS: 140 13:57:23 -9.436957 0.0413 BFGS: 141 13:57:23 -9.440058 0.0417 BFGS: 142 13:57:23 -9.442441 0.0421 BFGS: 143 13:57:23 -9.444143 0.0427 BFGS: 144 13:57:23 -9.445241 0.0433 BFGS: 145 13:57:23 -9.445929 0.0438 BFGS: 146 13:57:23 -9.446644 0.0440 BFGS: 147 13:57:23 -9.448994 0.0437 BFGS: 148 13:57:23 -9.453001 0.0427 BFGS: 149 13:57:23 -9.459782 0.0409 BFGS: 150 13:57:23 -9.469063 0.0394 BFGS: 151 13:57:23 -9.476038 0.0390 BFGS: 152 13:57:23 -9.480575 0.0380 BFGS: 153 13:57:23 -9.483106 0.0359 BFGS: 154 13:57:23 -9.484452 0.0347 BFGS: 155 13:57:23 -9.484948 0.0332 BFGS: 156 13:57:23 -9.485624 0.0304 BFGS: 157 13:57:24 -9.487009 0.0304 BFGS: 158 13:57:24 -9.489635 0.0303 BFGS: 159 13:57:24 -9.494938 0.0383 BFGS: 160 13:57:24 -9.499616 0.0419 BFGS: 161 13:57:24 -9.504530 0.0417 BFGS: 162 13:57:24 -9.509638 0.0388 BFGS: 163 13:57:24 -9.514723 0.0337 BFGS: 164 13:57:24 -9.519435 0.0263 BFGS: 165 13:57:24 -9.523229 0.0245 BFGS: 166 13:57:24 -9.524886 0.0246 BFGS: 167 13:57:24 -9.525161 0.0226 BFGS: 168 13:57:24 -9.525593 0.0227 BFGS: 169 13:57:24 -9.525917 0.0231 BFGS: 170 13:57:24 -9.527170 0.0228 BFGS: 171 13:57:24 -9.529512 0.0211 BFGS: 172 13:57:24 -9.533740 0.0229 BFGS: 173 13:57:24 -9.539400 0.0253 BFGS: 174 13:57:24 -9.543213 0.0268 BFGS: 175 13:57:24 -9.545790 0.0276 BFGS: 176 13:57:24 -9.547621 0.0280 BFGS: 177 13:57:24 -9.548867 0.0282 BFGS: 178 13:57:24 -9.549608 0.0284 BFGS: 179 13:57:24 -9.549937 0.0283 BFGS: 180 13:57:24 -9.550088 0.0282 BFGS: 181 13:57:24 -9.550943 0.0274 BFGS: 182 13:57:24 -9.552313 0.0263 BFGS: 183 13:57:24 -9.554568 0.0249 BFGS: 184 13:57:24 -9.557808 0.0233 BFGS: 185 13:57:24 -9.561742 0.0220 BFGS: 186 13:57:24 -9.565666 0.0224 BFGS: 187 13:57:24 -9.569146 0.0220 BFGS: 188 13:57:24 -9.571717 0.0209 BFGS: 189 13:57:24 -9.572718 0.0215 BFGS: 190 13:57:24 -9.572951 0.0204 BFGS: 191 13:57:24 -9.573097 0.0194 BFGS: 192 13:57:24 -9.573255 0.0194 BFGS: 193 13:57:24 -9.573749 0.0196 BFGS: 194 13:57:24 -9.574875 0.0197 BFGS: 195 13:57:24 -9.577610 0.0194 BFGS: 196 13:57:24 -9.580884 0.0205 BFGS: 197 13:57:24 -9.583843 0.0218 BFGS: 198 13:57:24 -9.586636 0.0221 BFGS: 199 13:57:24 -9.589226 0.0215 BFGS: 200 13:57:24 -9.591552 0.0224 BFGS: 201 13:57:24 -9.593556 0.0245 BFGS: 202 13:57:24 -9.595197 0.0269 BFGS: 203 13:57:24 -9.596449 0.0293 BFGS: 204 13:57:24 -9.597306 0.0319 BFGS: 205 13:57:24 -9.597798 0.0344 BFGS: 206 13:57:24 -9.598011 0.0355 BFGS: 207 13:57:24 -9.598379 0.0366 BFGS: 208 13:57:24 -9.599236 0.0375 BFGS: 209 13:57:24 -9.600476 0.0377 BFGS: 210 13:57:25 -9.602155 0.0372 BFGS: 211 13:57:25 -9.604283 0.0360 BFGS: 212 13:57:25 -9.606864 0.0341 BFGS: 213 13:57:25 -9.609911 0.0315 BFGS: 214 13:57:25 -9.613431 0.0282 BFGS: 215 13:57:25 -9.617358 0.0238 BFGS: 216 13:57:25 -9.621019 0.0182 BFGS: 217 13:57:25 -9.623161 0.0174 BFGS: 218 13:57:25 -9.623599 0.0164 BFGS: 219 13:57:25 -9.623714 0.0156 BFGS: 220 13:57:25 -9.623857 0.0147 BFGS: 221 13:57:25 -9.623991 0.0143 BFGS: 222 13:57:25 -9.624383 0.0141 BFGS: 223 13:57:25 -9.625099 0.0146 BFGS: 224 13:57:25 -9.626558 0.0160 BFGS: 225 13:57:25 -9.628208 0.0168 BFGS: 226 13:57:25 -9.629773 0.0165 BFGS: 227 13:57:25 -9.631305 0.0155 BFGS: 228 13:57:26 -9.632727 0.0137 BFGS: 229 13:57:26 -9.633991 0.0114 BFGS: 230 13:57:26 -9.635017 0.0119 BFGS: 231 13:57:26 -9.635737 0.0134 BFGS: 232 13:57:26 -9.636059 0.0142 BFGS: 233 13:57:26 -9.636091 0.0138 BFGS: 234 13:57:26 -9.636117 0.0133 BFGS: 235 13:57:26 -9.636141 0.0129 BFGS: 236 13:57:26 -9.636207 0.0124 BFGS: 237 13:57:26 -9.636341 0.0118 BFGS: 238 13:57:26 -9.636672 0.0114 BFGS: 239 13:57:26 -9.637379 0.0109 BFGS: 240 13:57:26 -9.638684 0.0114 BFGS: 241 13:57:26 -9.639991 0.0119 BFGS: 242 13:57:26 -9.640943 0.0126 BFGS: 243 13:57:26 -9.641151 0.0122 BFGS: 244 13:57:26 -9.641180 0.0125 BFGS: 245 13:57:26 -9.641193 0.0126 BFGS: 246 13:57:26 -9.641236 0.0126 BFGS: 247 13:57:26 -9.641340 0.0126 BFGS: 248 13:57:26 -9.641600 0.0125 BFGS: 249 13:57:26 -9.642257 0.0129 BFGS: 250 13:57:26 -9.643177 0.0156 BFGS: 251 13:57:26 -9.644199 0.0185 BFGS: 252 13:57:26 -9.645317 0.0208 BFGS: 253 13:57:26 -9.646515 0.0229 BFGS: 254 13:57:26 -9.647779 0.0248 BFGS: 255 13:57:26 -9.649098 0.0264 BFGS: 256 13:57:27 -9.650461 0.0279 BFGS: 257 13:57:27 -9.651859 0.0292 BFGS: 258 13:57:27 -9.653284 0.0302 BFGS: 259 13:57:27 -9.654728 0.0310 BFGS: 260 13:57:27 -9.656181 0.0315 BFGS: 261 13:57:27 -9.657636 0.0317 BFGS: 262 13:57:27 -9.659082 0.0325 BFGS: 263 13:57:27 -9.660506 0.0334 BFGS: 264 13:57:27 -9.661890 0.0341 BFGS: 265 13:57:27 -9.663210 0.0344 BFGS: 266 13:57:27 -9.664429 0.0343 BFGS: 267 13:57:27 -9.665490 0.0336 BFGS: 268 13:57:27 -9.666296 0.0319 BFGS: 269 13:57:27 -9.666614 0.0303 BFGS: 270 13:57:27 -9.667115 0.0291 BFGS: 271 13:57:27 -9.667804 0.0289 BFGS: 272 13:57:27 -9.668572 0.0289 BFGS: 273 13:57:27 -9.669760 0.0288 BFGS: 274 13:57:27 -9.671790 0.0286 BFGS: 275 13:57:27 -9.676235 0.0279 BFGS: 276 13:57:27 -9.681704 0.0262 BFGS: 277 13:57:27 -9.684751 0.0248 BFGS: 278 13:57:27 -9.687133 0.0236 BFGS: 279 13:57:27 -9.689136 0.0224 BFGS: 280 13:57:27 -9.690921 0.0213 BFGS: 281 13:57:27 -9.692501 0.0203 BFGS: 282 13:57:27 -9.693940 0.0192 BFGS: 283 13:57:27 -9.695213 0.0182 BFGS: 284 13:57:27 -9.696361 0.0172 BFGS: 285 13:57:27 -9.697343 0.0162 BFGS: 286 13:57:27 -9.698199 0.0151 BFGS: 287 13:57:28 -9.698877 0.0141 BFGS: 288 13:57:28 -9.699424 0.0131 BFGS: 289 13:57:28 -9.699785 0.0122 BFGS: 290 13:57:28 -9.700003 0.0116 BFGS: 291 13:57:28 -9.700053 0.0121 BFGS: 292 13:57:28 -9.700070 0.0120 BFGS: 293 13:57:28 -9.700105 0.0119 BFGS: 294 13:57:28 -9.700294 0.0113 BFGS: 295 13:57:28 -9.700597 0.0105 BFGS: 296 13:57:28 -9.701159 0.0098 BFGS: 297 13:57:28 -9.701736 0.0089 BFGS: 298 13:57:28 -9.702061 0.0082 BFGS: 299 13:57:28 -9.702139 0.0085 BFGS: 300 13:57:28 -9.702160 0.0087 BFGS: 301 13:57:28 -9.702176 0.0089 BFGS: 302 13:57:28 -9.702202 0.0090 BFGS: 303 13:57:28 -9.702251 0.0090 BFGS: 304 13:57:28 -9.702360 0.0087 BFGS: 305 13:57:28 -9.702592 0.0079 BFGS: 306 13:57:28 -9.703023 0.0064 BFGS: 307 13:57:28 -9.703483 0.0062 BFGS: 308 13:57:28 -9.703894 0.0050 BFGS: 309 13:57:28 -9.703993 0.0044 BFGS: 310 13:57:29 -9.704010 0.0043 BFGS: 311 13:57:29 -9.704017 0.0041 BFGS: 312 13:57:29 -9.704029 0.0039 BFGS: 313 13:57:29 -9.704054 0.0036 BFGS: 314 13:57:29 -9.704111 0.0036 BFGS: 315 13:57:29 -9.704232 0.0037 BFGS: 316 13:57:29 -9.704451 0.0034 BFGS: 317 13:57:29 -9.704719 0.0030 BFGS: 318 13:57:29 -9.704875 0.0029 BFGS: 319 13:57:29 -9.704904 0.0027 BFGS: 320 13:57:29 -9.704905 0.0026 BFGS: 321 13:57:29 -9.704906 0.0026 BFGS: 322 13:57:29 -9.704907 0.0026 BFGS: 323 13:57:29 -9.704910 0.0026 BFGS: 324 13:57:29 -9.704915 0.0026 BFGS: 325 13:57:29 -9.704927 0.0026 BFGS: 326 13:57:29 -9.704953 0.0024 BFGS: 327 13:57:29 -9.704999 0.0020 BFGS: 328 13:57:29 -9.705053 0.0013 BFGS: 329 13:57:29 -9.705083 0.0006 BFGS: 330 13:57:29 -9.705087 0.0001 BFGS: 331 13:57:29 -9.705086 0.0000 BFGS: 332 13:57:29 -9.705086 0.0000 BFGS: 333 13:57:29 -9.705086 0.0000 BFGS: 334 13:57:30 -9.705086 0.0000 BFGS: 335 13:57:30 -9.705086 0.0000 BFGS: 336 13:57:30 -9.705086 0.0000 BFGS: 337 13:57:30 -9.705086 0.0000 BFGS: 338 13:57:30 -9.705086 0.0000 BFGS: 339 13:57:30 -9.705086 0.0000 BFGS: 340 13:57:30 -9.705086 0.0000 BFGS: 341 13:57:30 -9.705086 0.0000 BFGS: 342 13:57:30 -9.705086 0.0000 BFGS: 343 13:57:30 -9.705086 0.0000 BFGS: 344 13:57:30 -9.705086 0.0000 BFGS: 345 13:57:30 -9.705086 0.0000 BFGS: 346 13:57:30 -9.705086 0.0000 BFGS: 347 13:57:30 -9.705086 0.0000 BFGS: 348 13:57:30 -9.705086 0.0000 BFGS: 349 13:57:30 -9.705086 0.0000 BFGS: 350 13:57:30 -9.705086 0.0000 BFGS: 351 13:57:30 -9.705086 0.0000 BFGS: 352 13:57:30 -9.705086 0.0000 BFGS: 353 13:57:30 -9.705086 0.0000 BFGS: 354 13:57:30 -9.705086 0.0000 BFGS: 355 13:57:30 -9.705086 0.0000 BFGS: 356 13:57:30 -9.705086 0.0000 BFGS: 357 13:57:30 -9.705086 0.0000 BFGS: 358 13:57:30 -9.705086 0.0000 BFGS: 359 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-9.705086 0.0000 BFGS: 9935 14:04:09 -9.705086 0.0000 BFGS: 9936 14:04:09 -9.705086 0.0000 BFGS: 9937 14:04:09 -9.705086 0.0000 BFGS: 9938 14:04:09 -9.705086 0.0000 BFGS: 9939 14:04:09 -9.705086 0.0000 BFGS: 9940 14:04:09 -9.705086 0.0000 BFGS: 9941 14:04:09 -9.705086 0.0000 BFGS: 9942 14:04:09 -9.705086 0.0000 BFGS: 9943 14:04:09 -9.705086 0.0000 BFGS: 9944 14:04:09 -9.705086 0.0000 BFGS: 9945 14:04:09 -9.705086 0.0000 BFGS: 9946 14:04:09 -9.705086 0.0000 BFGS: 9947 14:04:09 -9.705086 0.0000 BFGS: 9948 14:04:09 -9.705086 0.0000 BFGS: 9949 14:04:09 -9.705086 0.0000 BFGS: 9950 14:04:09 -9.705086 0.0000 BFGS: 9951 14:04:09 -9.705086 0.0000 BFGS: 9952 14:04:09 -9.705086 0.0000 BFGS: 9953 14:04:10 -9.705086 0.0000 BFGS: 9954 14:04:10 -9.705086 0.0000 BFGS: 9955 14:04:10 -9.705086 0.0000 BFGS: 9956 14:04:10 -9.705086 0.0000 BFGS: 9957 14:04:10 -9.705086 0.0000 BFGS: 9958 14:04:10 -9.705086 0.0000 BFGS: 9959 14:04:10 -9.705086 0.0000 BFGS: 9960 14:04:10 -9.705086 0.0000 BFGS: 9961 14:04:10 -9.705086 0.0000 BFGS: 9962 14:04:10 -9.705086 0.0000 BFGS: 9963 14:04:10 -9.705086 0.0000 BFGS: 9964 14:04:10 -9.705086 0.0000 BFGS: 9965 14:04:10 -9.705086 0.0000 BFGS: 9966 14:04:10 -9.705086 0.0000 BFGS: 9967 14:04:10 -9.705086 0.0000 BFGS: 9968 14:04:10 -9.705086 0.0000 BFGS: 9969 14:04:10 -9.705086 0.0000 BFGS: 9970 14:04:10 -9.705086 0.0000 BFGS: 9971 14:04:10 -9.705086 0.0000 BFGS: 9972 14:04:10 -9.705086 0.0000 BFGS: 9973 14:04:10 -9.705086 0.0000 BFGS: 9974 14:04:10 -9.705086 0.0000 BFGS: 9975 14:04:10 -9.705086 0.0000 BFGS: 9976 14:04:10 -9.705086 0.0000 BFGS: 9977 14:04:10 -9.705086 0.0000 BFGS: 9978 14:04:10 -9.705086 0.0000 BFGS: 9979 14:04:10 -9.705086 0.0000 BFGS: 9980 14:04:10 -9.705086 0.0000 BFGS: 9981 14:04:10 -9.705086 0.0000 BFGS: 9982 14:04:10 -9.705086 0.0000 BFGS: 9983 14:04:10 -9.705086 0.0000 BFGS: 9984 14:04:10 -9.705086 0.0000 BFGS: 9985 14:04:10 -9.705086 0.0000 BFGS: 9986 14:04:10 -9.705086 0.0000 BFGS: 9987 14:04:10 -9.705086 0.0000 BFGS: 9988 14:04:10 -9.705086 0.0000 BFGS: 9989 14:04:11 -9.705086 0.0000 BFGS: 9990 14:04:11 -9.705086 0.0000 BFGS: 9991 14:04:11 -9.705086 0.0000 BFGS: 9992 14:04:11 -9.705086 0.0000 BFGS: 9993 14:04:11 -9.705086 0.0000 BFGS: 9994 14:04:11 -9.705086 0.0000 BFGS: 9995 14:04:11 -9.705086 0.0000 BFGS: 9996 14:04:11 -9.705086 0.0000 BFGS: 9997 14:04:11 -9.705086 0.0000 BFGS: 9998 14:04:11 -9.705086 0.0000 BFGS: 9999 14:04:11 -9.705086 0.0000 BFGS: 10000 14:04:11 -9.705086 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 3.310924126629763e-06 eV/Angstrom Maximum stress component: 1.97962676989044e-08 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Si', 'Si', 'Si', 'Si'] basis = [[5.00000139e-01 2.49999274e-01 3.31815062e-01] [4.99999861e-01 7.49999274e-01 1.68184938e-01] [4.99999861e-01 7.50000726e-01 6.68184938e-01] [5.00000139e-01 2.50000726e-01 8.31815062e-01] [9.99999938e-01 7.50000790e-01 1.68185293e-01] [6.24298651e-08 2.50000790e-01 3.31814707e-01] [6.24298635e-08 2.49999210e-01 8.31814707e-01] [9.99999938e-01 7.49999210e-01 6.68185293e-01] [7.50000267e-01 1.22261721e-01 5.73087115e-01] [2.49999733e-01 6.22261721e-01 9.26912885e-01] [2.49999733e-01 8.77738279e-01 4.26912885e-01] [7.50000267e-01 3.77738279e-01 7.30871146e-02] [7.49999859e-01 6.22261930e-01 4.26912830e-01] [2.50000141e-01 1.22261930e-01 7.30871703e-02] [2.50000141e-01 3.77738070e-01 5.73087170e-01] [7.49999859e-01 8.77738070e-01 9.26912830e-01] [7.49999071e-01 9.99999931e-01 2.49999727e-01] [2.50000929e-01 4.99999931e-01 2.50000273e-01] [2.50000929e-01 6.91176909e-08 7.50000273e-01] [7.49999071e-01 5.00000069e-01 7.49999727e-01]] cellpar = Cell([[12.428879077762977, -5.5333815218124716e-18, -1.476139909945681], [4.494885196922497e-18, 8.182022378938811, -3.1493739654590775e-17], [1.397127966964618, -5.437872758713504e-17, 11.763396280430541]]) forces = [[ 6.80197261e-08 1.66934325e-07 -2.36027635e-07] [-6.80197261e-08 1.66934325e-07 2.36027635e-07] [-6.80197261e-08 -1.66934325e-07 2.36027635e-07] [ 6.80197261e-08 -1.66934325e-07 -2.36027635e-07] [ 1.20476632e-07 -1.84802144e-07 -1.85135990e-07] [-1.20476632e-07 -1.84802144e-07 1.85135990e-07] [-1.20476632e-07 1.84802144e-07 1.85135990e-07] [ 1.20476632e-07 1.84802144e-07 -1.85135990e-07] [ 8.31287273e-07 -2.77114379e-07 -1.80675128e-07] [-8.31287273e-07 -2.77114379e-07 1.80675128e-07] [-8.31287273e-07 2.77114379e-07 1.80675128e-07] [ 8.31287273e-07 2.77114379e-07 -1.80675128e-07] [ 6.32689216e-07 -5.73552221e-07 -2.36035488e-07] [-6.32689216e-07 -5.73552221e-07 2.36035488e-07] [-6.32689216e-07 5.73552221e-07 2.36035488e-07] [ 6.32689216e-07 5.73552221e-07 -2.36035488e-07] [-3.31092413e-06 5.57186734e-08 8.48960355e-07] [ 3.31092413e-06 5.57186734e-08 -8.48960355e-07] [ 3.31092413e-06 -5.57186734e-08 -8.48960355e-07] [-3.31092413e-06 -5.57186734e-08 8.48960355e-07]] stress = [-7.88618543e-09 -8.06432561e-09 -5.69593274e-09 -1.09676417e-26 1.97962677e-08 3.14822026e-27] energy per atom = -0.471106985348707 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A4B_mP20_14_4e_e, while relaxed is A4B_oC20_64_ef_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.