element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC72_36_2a5b_2a2b Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'y2', 'z2', 'y3', 'z3', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['14.0669', '1.2555645', '0.36251768', '0.65380127', '0.076896279', '0.69604197', '0.5771532', '0.72626998', '0.27567464', '0.62365751', '0.77482174', '0.72757319', '0.98080995', '0.54113515', '0.77204815', '0.12088756', '0.68234935', '0.59305535', '0.071862971', '0.72132696', '0.72895015', '0.25693278', '0.87809698', '0.59318281', '0.27843408', '0.22910884', '0.70459424', '0.048861868', '0.7462678', '0.29456277', '0.71077861', '0.66944199'] Parameter values for parameter set 1: ['14.1557', '1.2501819', '0.36594446', '0.66018274', '0.38902952', '0.68950304', '0.88944865', '0.72727407', '0.17510359', '0.62259511', '0.67482077', '0.72861335', '0.98472657', '0.50349747', '0.76846371', '0.12257334', '0.6647878', '0.592348', '0.069434709', '0.70638341', '0.24578123', '0.76372163', '0.49500808', '0.59221949', '0.28071631', '0.20777804', '0.70402684', '0.048424607', '0.71906753', '0.29379793', '0.71065653', '0.7142764'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.65380127 0.07689628] [0. 0.69604197 0.5771532 ] [0.72757319 0.98080995 0.54113515] [0.77204815 0.12088756 0.68234935] [0.59305535 0.07186297 0.72132696] [0.72895015 0.25693278 0.87809698] [0.59318281 0.27843408 0.22910884] [0. 0.72626998 0.27567464] [0. 0.62365751 0.77482174] [0.70459424 0.04886187 0.7462678 ] [0.29456277 0.71077861 0.66944199]] spacegroup = 36 cell = [[14.0669, 0, 0], [0, 17.6619, 0], [0, 0, 5.0995]] ========================================= Step Time Energy fmax BFGS: 0 17:00:54 -1388.924093 2.358803 BFGS: 1 17:00:55 -1391.118930 1.180698 BFGS: 2 17:00:56 -1391.929754 0.735373 BFGS: 3 17:00:57 -1392.207574 0.525767 BFGS: 4 17:00:58 -1392.346211 0.333722 BFGS: 5 17:00:59 -1392.392926 0.222033 BFGS: 6 17:00:59 -1392.420532 0.133437 BFGS: 7 17:01:00 -1392.430224 0.105755 BFGS: 8 17:01:00 -1392.436111 0.093722 BFGS: 9 17:01:00 -1392.439861 0.075046 BFGS: 10 17:01:00 -1392.443342 0.069254 BFGS: 11 17:01:00 -1392.447012 0.067043 BFGS: 12 17:01:00 -1392.451247 0.075972 BFGS: 13 17:01:00 -1392.456910 0.078507 BFGS: 14 17:01:00 -1392.458682 0.069336 BFGS: 15 17:01:00 -1392.465010 0.071685 BFGS: 16 17:01:01 -1392.468252 0.061685 BFGS: 17 17:01:01 -1392.470348 0.046010 BFGS: 18 17:01:01 -1392.471796 0.057515 BFGS: 19 17:01:01 -1392.474917 0.068814 BFGS: 20 17:01:01 -1392.477042 0.059104 BFGS: 21 17:01:01 -1392.479784 0.051100 BFGS: 22 17:01:01 -1392.481574 0.047521 BFGS: 23 17:01:02 -1392.484296 0.041660 BFGS: 24 17:01:02 -1392.485394 0.039948 BFGS: 25 17:01:02 -1392.485967 0.031202 BFGS: 26 17:01:02 -1392.487813 0.033286 BFGS: 27 17:01:02 -1392.488190 0.035761 BFGS: 28 17:01:02 -1392.488641 0.039284 BFGS: 29 17:01:02 -1392.489140 0.043461 BFGS: 30 17:01:02 -1392.489485 0.046297 BFGS: 31 17:01:03 -1392.489642 0.046928 BFGS: 32 17:01:03 -1392.489756 0.046517 BFGS: 33 17:01:03 -1392.489950 0.045377 BFGS: 34 17:01:03 -1392.490408 0.043429 BFGS: 35 17:01:03 -1392.492043 0.040807 BFGS: 36 17:01:03 -1392.492657 0.038038 BFGS: 37 17:01:03 -1392.495038 0.035339 BFGS: 38 17:01:03 -1392.496531 0.033731 BFGS: 39 17:01:04 -1392.497654 0.037587 BFGS: 40 17:01:04 -1392.500133 0.037659 BFGS: 41 17:01:04 -1392.500589 0.025377 BFGS: 42 17:01:04 -1392.500775 0.018782 BFGS: 43 17:01:04 -1392.500922 0.018523 BFGS: 44 17:01:04 -1392.501116 0.025098 BFGS: 45 17:01:04 -1392.501403 0.039383 BFGS: 46 17:01:04 -1392.500805 0.051663 BFGS: 47 17:01:05 -1392.501526 0.052236 BFGS: 48 17:01:05 -1392.503577 0.034735 BFGS: 49 17:01:05 -1392.502887 0.015182 BFGS: 50 17:01:06 -1392.503123 0.014245 BFGS: 51 17:01:06 -1392.504337 0.012536 BFGS: 52 17:01:07 -1392.504441 0.009861 BFGS: 53 17:01:07 -1392.504522 0.010158 BFGS: 54 17:01:07 -1392.505711 0.013542 BFGS: 55 17:01:08 -1392.505946 0.016696 BFGS: 56 17:01:08 -1392.506139 0.013957 BFGS: 57 17:01:09 -1392.506166 0.007435 BFGS: 58 17:01:09 -1392.506182 0.007505 BFGS: 59 17:01:09 -1392.506175 0.007410 BFGS: 60 17:01:10 -1392.506206 0.007322 BFGS: 61 17:01:10 -1392.506223 0.007296 BFGS: 62 17:01:10 -1392.506237 0.007333 BFGS: 63 17:01:11 -1392.506235 0.007439 BFGS: 64 17:01:11 -1392.508040 0.007723 BFGS: 65 17:01:11 -1392.507367 0.007829 BFGS: 66 17:01:12 -1392.507385 0.007837 BFGS: 67 17:01:12 -1392.507394 0.007749 BFGS: 68 17:01:12 -1392.507405 0.007482 BFGS: 69 17:01:13 -1392.508558 0.007769 BFGS: 70 17:01:13 -1392.508533 0.007960 BFGS: 71 17:01:13 -1392.508586 0.005345 BFGS: 72 17:01:14 -1392.508613 0.004194 BFGS: 73 17:01:14 -1392.508627 0.004150 BFGS: 74 17:01:14 -1392.508626 0.004020 BFGS: 75 17:01:14 -1392.508632 0.004623 BFGS: 76 17:01:15 -1392.508639 0.007481 BFGS: 77 17:01:15 -1392.508699 0.010561 BFGS: 78 17:01:16 -1392.508751 0.011974 BFGS: 79 17:01:16 -1392.508862 0.008688 BFGS: 80 17:01:17 -1392.510273 0.004233 BFGS: 81 17:01:17 -1392.510302 0.002268 BFGS: 82 17:01:18 -1392.510311 0.002117 BFGS: 83 17:01:19 -1392.510281 0.002046 BFGS: 84 17:01:19 -1392.510306 0.001994 BFGS: 85 17:01:20 -1392.510294 0.001930 BFGS: 86 17:01:20 -1392.510294 0.002168 BFGS: 87 17:01:21 -1392.510313 0.003561 BFGS: 88 17:01:21 -1392.510303 0.005351 BFGS: 89 17:01:22 -1392.510272 0.006784 BFGS: 90 17:01:22 -1392.510279 0.006133 BFGS: 91 17:01:23 -1392.510318 0.003008 BFGS: 92 17:01:24 -1392.510350 0.000568 BFGS: 93 17:01:25 -1392.510314 0.000021 BFGS: 94 17:01:26 -1392.510329 0.000006 BFGS: 95 17:01:28 -1392.510313 0.000001 BFGS: 96 17:01:29 -1392.510327 0.000001 BFGS: 97 17:01:31 -1392.510311 0.000001 BFGS: 98 17:01:32 -1392.510323 0.000001 BFGS: 99 17:01:34 -1392.510320 0.000004 BFGS: 100 17:01:36 -1392.510310 0.000001 BFGS: 101 17:01:37 -1392.510320 0.000001 BFGS: 102 17:01:39 -1392.510317 0.000000 BFGS: 103 17:01:39 -1392.510317 0.000000 BFGS: 104 17:01:40 -1392.510314 0.000002 BFGS: 105 17:01:41 -1392.510317 0.000000 BFGS: 106 17:01:42 -1392.510314 0.000001 BFGS: 107 17:01:44 -1392.510316 0.000001 BFGS: 108 17:01:45 -1392.510319 0.000001 BFGS: 109 17:01:47 -1392.510327 0.000001 BFGS: 110 17:01:47 -1392.510328 0.000000 BFGS: 111 17:01:48 -1392.510324 0.000001 BFGS: 112 17:01:48 -1392.510317 0.000002 BFGS: 113 17:01:49 -1392.510315 0.000001 BFGS: 114 17:01:49 -1392.510316 0.000001 BFGS: 115 17:01:49 -1392.510313 0.000001 BFGS: 116 17:01:50 -1392.510305 0.000004 BFGS: 117 17:01:50 -1392.510310 0.000001 BFGS: 118 17:01:50 -1392.510318 0.000001 BFGS: 119 17:01:50 -1392.510316 0.000001 BFGS: 120 17:01:51 -1392.510317 0.000001 BFGS: 121 17:01:52 -1392.510314 0.000000 BFGS: 122 17:01:54 -1392.510315 0.000000 BFGS: 123 17:01:55 -1392.510319 0.000000 BFGS: 124 17:01:56 -1392.510314 0.000000 BFGS: 125 17:01:58 -1392.510315 0.000000 BFGS: 126 17:01:58 -1392.510313 0.000000 BFGS: 127 17:01:59 -1392.510315 0.000000 BFGS: 128 17:01:59 -1392.510315 0.000000 BFGS: 129 17:01:59 -1392.510312 0.000000 BFGS: 130 17:02:00 -1392.510316 0.000000 BFGS: 131 17:02:00 -1392.510315 0.000000 BFGS: 132 17:02:00 -1392.510316 0.000000 BFGS: 133 17:02:01 -1392.510315 0.000000 BFGS: 134 17:02:01 -1392.510315 0.000000 BFGS: 135 17:02:01 -1392.510313 0.000000 BFGS: 136 17:02:01 -1392.510322 0.000001 BFGS: 137 17:02:01 -1392.510315 0.000000 BFGS: 138 17:02:02 -1392.510313 0.000000 BFGS: 139 17:02:03 -1392.510315 0.000000 BFGS: 140 17:02:04 -1392.510317 0.000000 BFGS: 141 17:02:04 -1392.510317 0.000001 BFGS: 142 17:02:05 -1392.510316 0.000000 BFGS: 143 17:02:05 -1392.510315 0.000000 BFGS: 144 17:02:06 -1392.510315 0.000000 BFGS: 145 17:02:07 -1392.510314 0.000000 BFGS: 146 17:02:07 -1392.510314 0.000000 BFGS: 147 17:02:08 -1392.510316 0.000000 BFGS: 148 17:02:09 -1392.510318 0.000000 BFGS: 149 17:02:09 -1392.510317 0.000000 BFGS: 150 17:02:10 -1392.510313 0.000000 BFGS: 151 17:02:11 -1392.510316 0.000000 BFGS: 152 17:02:13 -1392.510314 0.000000 BFGS: 153 17:02:14 -1392.510315 0.000000 BFGS: 154 17:02:15 -1392.511005 0.000342 BFGS: 155 17:02:16 -1392.510315 0.000229 BFGS: 156 17:02:17 -1392.510320 0.000131 BFGS: 157 17:02:18 -1392.510331 0.000019 BFGS: 158 17:02:19 -1392.510312 0.000010 BFGS: 159 17:02:20 -1392.510991 0.000342 BFGS: 160 17:02:20 -1392.510318 0.000022 BFGS: 161 17:02:21 -1392.510344 0.000013 BFGS: 162 17:02:21 -1392.510309 0.000011 BFGS: 163 17:02:22 -1392.510317 0.000010 BFGS: 164 17:02:23 -1392.510310 0.000010 BFGS: 165 17:02:23 -1392.510317 0.000011 BFGS: 166 17:02:25 -1392.510315 0.000008 BFGS: 167 17:02:26 -1392.510318 0.000006 BFGS: 168 17:02:28 -1392.510308 0.000005 BFGS: 169 17:02:28 -1392.510309 0.000001 BFGS: 170 17:02:30 -1392.510320 0.000001 BFGS: 171 17:02:31 -1392.510303 0.000006 BFGS: 172 17:02:33 -1392.510307 0.000003 BFGS: 173 17:02:34 -1392.510319 0.000003 BFGS: 174 17:02:36 -1392.510318 0.000002 BFGS: 175 17:02:37 -1392.510321 0.000002 BFGS: 176 17:02:38 -1392.511009 0.000343 BFGS: 177 17:02:39 -1392.510317 0.000004 BFGS: 178 17:02:40 -1392.510327 0.000002 BFGS: 179 17:02:41 -1392.510327 0.000001 BFGS: 180 17:02:42 -1392.510330 0.000001 BFGS: 181 17:02:42 -1392.511008 0.000341 BFGS: 182 17:02:43 -1392.510309 0.000026 BFGS: 183 17:02:43 -1392.510316 0.000002 BFGS: 184 17:02:44 -1392.510326 0.000002 BFGS: 185 17:02:44 -1392.510330 0.000001 BFGS: 186 17:02:45 -1392.510313 0.000003 BFGS: 187 17:02:45 -1392.510314 0.000001 BFGS: 188 17:02:46 -1392.510310 0.000002 BFGS: 189 17:02:47 -1392.510315 0.000002 BFGS: 190 17:02:48 -1392.510316 0.000003 BFGS: 191 17:02:49 -1392.510313 0.000002 BFGS: 192 17:02:50 -1392.510308 0.000002 BFGS: 193 17:02:51 -1392.510311 0.000002 BFGS: 194 17:02:52 -1392.510314 0.000002 BFGS: 195 17:02:53 -1392.510311 0.000002 BFGS: 196 17:02:54 -1392.510324 0.000002 BFGS: 197 17:02:55 -1392.511006 0.000340 BFGS: 198 17:02:56 -1392.510317 0.000003 BFGS: 199 17:02:57 -1392.510317 0.000002 BFGS: 200 17:02:58 -1392.510318 0.000002 BFGS: 201 17:02:59 -1392.510318 0.000002 BFGS: 202 17:03:00 -1392.510317 0.000002 BFGS: 203 17:03:00 -1392.510319 0.000002 BFGS: 204 17:03:01 -1392.510308 0.000002 BFGS: 205 17:03:02 -1392.511010 0.000341 BFGS: 206 17:03:03 -1392.510323 0.000001 BFGS: 207 17:03:04 -1392.510319 0.000002 BFGS: 208 17:03:05 -1392.511012 0.000340 BFGS: 209 17:03:05 -1392.510307 0.000001 BFGS: 210 17:03:06 -1392.510319 0.000004 BFGS: 211 17:03:07 -1392.510312 0.000002 BFGS: 212 17:03:08 -1392.510314 0.000001 BFGS: 213 17:03:11 -1392.510310 0.000002 BFGS: 214 17:03:12 -1392.510315 0.000002 BFGS: 215 17:03:13 -1392.510310 0.000002 BFGS: 216 17:03:14 -1392.510308 0.000002 BFGS: 217 17:03:14 -1392.510310 0.000002 BFGS: 218 17:03:14 -1392.510310 0.000002 BFGS: 219 17:03:14 -1392.510310 0.000002 BFGS: 220 17:03:14 -1392.511002 0.000341 BFGS: 221 17:03:14 -1392.510317 0.000002 BFGS: 222 17:03:14 -1392.510320 0.000002 BFGS: 223 17:03:14 -1392.510317 0.000001 BFGS: 224 17:03:14 -1392.510313 0.000002 BFGS: 225 17:03:15 -1392.510317 0.000002 BFGS: 226 17:03:15 -1392.510316 0.000002 BFGS: 227 17:03:15 -1392.510316 0.000026 BFGS: 228 17:03:15 -1392.510316 0.000002 BFGS: 229 17:03:15 -1392.510315 0.000002 BFGS: 230 17:03:15 -1392.510319 0.000002 BFGS: 231 17:03:15 -1392.510315 0.000002 BFGS: 232 17:03:15 -1392.510316 0.000002 BFGS: 233 17:03:15 -1392.510317 0.000002 BFGS: 234 17:03:15 -1392.510318 0.000002 BFGS: 235 17:03:15 -1392.510317 0.000002 BFGS: 236 17:03:15 -1392.510315 0.000002 BFGS: 237 17:03:15 -1392.510315 0.000002 BFGS: 238 17:03:15 -1392.510318 0.000002 BFGS: 239 17:03:15 -1392.510316 0.000002 BFGS: 240 17:03:15 -1392.510315 0.000002 BFGS: 241 17:03:15 -1392.510319 0.000002 BFGS: 242 17:03:15 -1392.510318 0.000002 BFGS: 243 17:03:15 -1392.510317 0.000001 BFGS: 244 17:03:15 -1392.510317 0.000002 BFGS: 245 17:03:15 -1392.510319 0.000001 BFGS: 246 17:03:15 -1392.510316 0.000002 BFGS: 247 17:03:15 -1392.510318 0.000001 BFGS: 248 17:03:15 -1392.510318 0.000002 BFGS: 249 17:03:15 -1392.510318 0.000001 BFGS: 250 17:03:16 -1392.510317 0.000002 BFGS: 251 17:03:16 -1392.510317 0.000001 BFGS: 252 17:03:16 -1392.510318 0.000002 BFGS: 253 17:03:17 -1392.510316 0.000001 BFGS: 254 17:03:18 -1392.510316 0.000002 BFGS: 255 17:03:18 -1392.510320 0.000001 BFGS: 256 17:03:18 -1392.510313 0.000002 BFGS: 257 17:03:19 -1392.510317 0.000002 BFGS: 258 17:03:20 -1392.510316 0.000002 BFGS: 259 17:03:20 -1392.510316 0.000002 BFGS: 260 17:03:21 -1392.510315 0.000002 BFGS: 261 17:03:21 -1392.510320 0.000001 BFGS: 262 17:03:21 -1392.510320 0.000002 BFGS: 263 17:03:22 -1392.510317 0.000002 BFGS: 264 17:03:22 -1392.510315 0.000002 BFGS: 265 17:03:23 -1392.510315 0.000002 BFGS: 266 17:03:23 -1392.510319 0.000001 BFGS: 267 17:03:23 -1392.510315 0.000002 BFGS: 268 17:03:23 -1392.511004 0.000340 BFGS: 269 17:03:24 -1392.510323 0.000002 BFGS: 270 17:03:24 -1392.510316 0.000002 BFGS: 271 17:03:25 -1392.510319 0.000001 BFGS: 272 17:03:25 -1392.510313 0.000002 BFGS: 273 17:03:26 -1392.510317 0.000002 BFGS: 274 17:03:26 -1392.510320 0.000001 BFGS: 275 17:03:26 -1392.510317 0.000002 BFGS: 276 17:03:27 -1392.510318 0.000001 BFGS: 277 17:03:27 -1392.510316 0.000002 BFGS: 278 17:03:28 -1392.510315 0.000002 BFGS: 279 17:03:28 -1392.510321 0.000001 BFGS: 280 17:03:28 -1392.510316 0.000002 BFGS: 281 17:03:29 -1392.510320 0.000001 BFGS: 282 17:03:29 -1392.510315 0.000002 BFGS: 283 17:03:29 -1392.510321 0.000001 BFGS: 284 17:03:30 -1392.510315 0.000002 BFGS: 285 17:03:30 -1392.510319 0.000002 BFGS: 286 17:03:30 -1392.510315 0.000002 BFGS: 287 17:03:31 -1392.510319 0.000001 BFGS: 288 17:03:31 -1392.510316 0.000002 BFGS: 289 17:03:31 -1392.511008 0.000340 BFGS: 290 17:03:32 -1392.510315 0.000002 BFGS: 291 17:03:32 -1392.510321 0.000001 BFGS: 292 17:03:33 -1392.510315 0.000002 BFGS: 293 17:03:33 -1392.510317 0.000002 BFGS: 294 17:03:33 -1392.510320 0.000001 BFGS: 295 17:03:33 -1392.510316 0.000002 BFGS: 296 17:03:33 -1392.510318 0.000002 BFGS: 297 17:03:34 -1392.510317 0.000002 BFGS: 298 17:03:34 -1392.510320 0.000002 BFGS: 299 17:03:34 -1392.510316 0.000002 BFGS: 300 17:03:34 -1392.510313 0.000002 BFGS: 301 17:03:34 -1392.510322 0.000001 BFGS: 302 17:03:34 -1392.510315 0.000002 BFGS: 303 17:03:34 -1392.510319 0.000001 BFGS: 304 17:03:34 -1392.510315 0.000002 BFGS: 305 17:03:34 -1392.510321 0.000001 BFGS: 306 17:03:34 -1392.510313 0.000002 BFGS: 307 17:03:34 -1392.510316 0.000002 BFGS: 308 17:03:34 -1392.511007 0.000340 BFGS: 309 17:03:34 -1392.510322 0.000002 BFGS: 310 17:03:35 -1392.510316 0.000002 BFGS: 311 17:03:35 -1392.510319 0.000001 BFGS: 312 17:03:35 -1392.510317 0.000002 BFGS: 313 17:03:35 -1392.510320 0.000001 BFGS: 314 17:03:36 -1392.510317 0.000002 BFGS: 315 17:03:37 -1392.510314 0.000002 BFGS: 316 17:03:38 -1392.511009 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18:21:08 -1392.510315 0.000002 BFGS: 9739 18:21:08 -1392.510319 0.000002 BFGS: 9740 18:21:08 -1392.510317 0.000002 BFGS: 9741 18:21:08 -1392.510315 0.000002 BFGS: 9742 18:21:08 -1392.510321 0.000002 BFGS: 9743 18:21:08 -1392.510313 0.000002 BFGS: 9744 18:21:08 -1392.510315 0.000002 BFGS: 9745 18:21:08 -1392.510317 0.000002 BFGS: 9746 18:21:08 -1392.511007 0.000340 BFGS: 9747 18:21:08 -1392.510316 0.000002 BFGS: 9748 18:21:08 -1392.510316 0.000002 BFGS: 9749 18:21:09 -1392.510321 0.000002 BFGS: 9750 18:21:09 -1392.510315 0.000002 BFGS: 9751 18:21:09 -1392.510313 0.000002 BFGS: 9752 18:21:09 -1392.510316 0.000002 BFGS: 9753 18:21:09 -1392.510320 0.000002 BFGS: 9754 18:21:09 -1392.510315 0.000002 BFGS: 9755 18:21:09 -1392.510313 0.000002 BFGS: 9756 18:21:09 -1392.510321 0.000002 BFGS: 9757 18:21:09 -1392.510315 0.000002 BFGS: 9758 18:21:09 -1392.510315 0.000002 BFGS: 9759 18:21:09 -1392.510320 0.000002 BFGS: 9760 18:21:09 -1392.510314 0.000002 BFGS: 9761 18:21:09 -1392.510317 0.000002 BFGS: 9762 18:21:09 -1392.510315 0.000002 BFGS: 9763 18:21:09 -1392.510318 0.000002 BFGS: 9764 18:21:09 -1392.510316 0.000002 BFGS: 9765 18:21:09 -1392.510315 0.000002 BFGS: 9766 18:21:09 -1392.510321 0.000002 BFGS: 9767 18:21:09 -1392.510313 0.000002 BFGS: 9768 18:21:09 -1392.510315 0.000002 BFGS: 9769 18:21:09 -1392.510317 0.000002 BFGS: 9770 18:21:09 -1392.510321 0.000002 BFGS: 9771 18:21:09 -1392.510314 0.000002 BFGS: 9772 18:21:09 -1392.510315 0.000002 BFGS: 9773 18:21:09 -1392.510320 0.000002 BFGS: 9774 18:21:09 -1392.511002 0.000340 BFGS: 9775 18:21:09 -1392.510316 0.000002 BFGS: 9776 18:21:09 -1392.510322 0.000002 BFGS: 9777 18:21:09 -1392.510314 0.000002 BFGS: 9778 18:21:09 -1392.510317 0.000002 BFGS: 9779 18:21:09 -1392.510318 0.000002 BFGS: 9780 18:21:09 -1392.510317 0.000002 BFGS: 9781 18:21:09 -1392.510314 0.000002 BFGS: 9782 18:21:10 -1392.510315 0.000002 BFGS: 9783 18:21:10 -1392.510320 0.000002 BFGS: 9784 18:21:10 -1392.510316 0.000002 BFGS: 9785 18:21:10 -1392.510316 0.000002 BFGS: 9786 18:21:10 -1392.510320 0.000002 BFGS: 9787 18:21:10 -1392.510315 0.000002 BFGS: 9788 18:21:10 -1392.510315 0.000002 BFGS: 9789 18:21:10 -1392.510316 0.000002 BFGS: 9790 18:21:10 -1392.510320 0.000002 BFGS: 9791 18:21:10 -1392.511002 0.000340 BFGS: 9792 18:21:10 -1392.510317 0.000002 BFGS: 9793 18:21:10 -1392.510320 0.000002 BFGS: 9794 18:21:10 -1392.510314 0.000002 BFGS: 9795 18:21:10 -1392.510316 0.000002 BFGS: 9796 18:21:10 -1392.510320 0.000002 BFGS: 9797 18:21:10 -1392.510314 0.000002 BFGS: 9798 18:21:10 -1392.510316 0.000002 BFGS: 9799 18:21:10 -1392.510314 0.000002 BFGS: 9800 18:21:10 -1392.510322 0.000002 BFGS: 9801 18:21:10 -1392.510314 0.000002 BFGS: 9802 18:21:10 -1392.510320 0.000002 BFGS: 9803 18:21:10 -1392.510315 0.000002 BFGS: 9804 18:21:10 -1392.510317 0.000002 BFGS: 9805 18:21:10 -1392.510315 0.000002 BFGS: 9806 18:21:10 -1392.510319 0.000002 BFGS: 9807 18:21:10 -1392.510317 0.000002 BFGS: 9808 18:21:10 -1392.510315 0.000002 BFGS: 9809 18:21:10 -1392.511007 0.000340 BFGS: 9810 18:21:10 -1392.510315 0.000002 BFGS: 9811 18:21:10 -1392.510317 0.000002 BFGS: 9812 18:21:10 -1392.510315 0.000002 BFGS: 9813 18:21:10 -1392.510321 0.000002 BFGS: 9814 18:21:10 -1392.510314 0.000002 BFGS: 9815 18:21:10 -1392.510315 0.000002 BFGS: 9816 18:21:11 -1392.510321 0.000002 BFGS: 9817 18:21:11 -1392.510316 0.000002 BFGS: 9818 18:21:11 -1392.511001 0.000340 BFGS: 9819 18:21:11 -1392.510315 0.000002 BFGS: 9820 18:21:11 -1392.510321 0.000002 BFGS: 9821 18:21:11 -1392.510316 0.000002 BFGS: 9822 18:21:11 -1392.510316 0.000002 BFGS: 9823 18:21:11 -1392.510318 0.000002 BFGS: 9824 18:21:11 -1392.510316 0.000002 BFGS: 9825 18:21:11 -1392.510315 0.000002 BFGS: 9826 18:21:11 -1392.510323 0.000002 BFGS: 9827 18:21:11 -1392.510313 0.000002 BFGS: 9828 18:21:11 -1392.510315 0.000002 BFGS: 9829 18:21:11 -1392.511003 0.000340 BFGS: 9830 18:21:11 -1392.510321 0.000002 BFGS: 9831 18:21:11 -1392.510317 0.000002 BFGS: 9832 18:21:11 -1392.510315 0.000002 BFGS: 9833 18:21:11 -1392.510321 0.000002 BFGS: 9834 18:21:11 -1392.510313 0.000002 BFGS: 9835 18:21:11 -1392.510315 0.000002 BFGS: 9836 18:21:11 -1392.510316 0.000002 BFGS: 9837 18:21:11 -1392.510321 0.000002 BFGS: 9838 18:21:11 -1392.510315 0.000002 BFGS: 9839 18:21:11 -1392.510314 0.000002 BFGS: 9840 18:21:11 -1392.510321 0.000002 BFGS: 9841 18:21:11 -1392.510315 0.000002 BFGS: 9842 18:21:11 -1392.510315 0.000002 BFGS: 9843 18:21:11 -1392.510321 0.000002 BFGS: 9844 18:21:11 -1392.510315 0.000002 BFGS: 9845 18:21:11 -1392.510317 0.000002 BFGS: 9846 18:21:11 -1392.510315 0.000002 BFGS: 9847 18:21:11 -1392.510319 0.000002 BFGS: 9848 18:21:11 -1392.510316 0.000002 BFGS: 9849 18:21:12 -1392.510315 0.000002 BFGS: 9850 18:21:12 -1392.511006 0.000340 BFGS: 9851 18:21:12 -1392.510315 0.000002 BFGS: 9852 18:21:12 -1392.510317 0.000002 BFGS: 9853 18:21:12 -1392.510320 0.000002 BFGS: 9854 18:21:12 -1392.510315 0.000002 BFGS: 9855 18:21:12 -1392.510314 0.000002 BFGS: 9856 18:21:12 -1392.510321 0.000002 BFGS: 9857 18:21:12 -1392.510317 0.000002 BFGS: 9858 18:21:12 -1392.510314 0.000002 BFGS: 9859 18:21:12 -1392.510315 0.000002 BFGS: 9860 18:21:12 -1392.510322 0.000002 BFGS: 9861 18:21:12 -1392.510315 0.000002 BFGS: 9862 18:21:12 -1392.510317 0.000002 BFGS: 9863 18:21:12 -1392.510318 0.000002 BFGS: 9864 18:21:12 -1392.510315 0.000002 BFGS: 9865 18:21:12 -1392.510315 0.000002 BFGS: 9866 18:21:12 -1392.510322 0.000002 BFGS: 9867 18:21:12 -1392.510315 0.000002 BFGS: 9868 18:21:12 -1392.511001 0.000340 BFGS: 9869 18:21:12 -1392.510315 0.000002 BFGS: 9870 18:21:12 -1392.510322 0.000002 BFGS: 9871 18:21:12 -1392.510316 0.000002 BFGS: 9872 18:21:12 -1392.510316 0.000002 BFGS: 9873 18:21:12 -1392.510314 0.000002 BFGS: 9874 18:21:12 -1392.510320 0.000002 BFGS: 9875 18:21:12 -1392.510316 0.000002 BFGS: 9876 18:21:12 -1392.510316 0.000002 BFGS: 9877 18:21:12 -1392.511006 0.000340 BFGS: 9878 18:21:12 -1392.510313 0.000002 BFGS: 9879 18:21:12 -1392.511004 0.000340 BFGS: 9880 18:21:13 -1392.510315 0.000002 BFGS: 9881 18:21:13 -1392.510321 0.000002 BFGS: 9882 18:21:13 -1392.510316 0.000002 BFGS: 9883 18:21:13 -1392.510321 0.000002 BFGS: 9884 18:21:13 -1392.510315 0.000002 BFGS: 9885 18:21:13 -1392.510313 0.000002 BFGS: 9886 18:21:13 -1392.510316 0.000002 BFGS: 9887 18:21:13 -1392.510320 0.000002 BFGS: 9888 18:21:13 -1392.510316 0.000002 BFGS: 9889 18:21:13 -1392.510313 0.000002 BFGS: 9890 18:21:13 -1392.510322 0.000002 BFGS: 9891 18:21:13 -1392.510314 0.000002 BFGS: 9892 18:21:13 -1392.510317 0.000002 BFGS: 9893 18:21:13 -1392.510320 0.000002 BFGS: 9894 18:21:13 -1392.510315 0.000002 BFGS: 9895 18:21:13 -1392.510315 0.000002 BFGS: 9896 18:21:13 -1392.510316 0.000002 BFGS: 9897 18:21:13 -1392.510318 0.000002 BFGS: 9898 18:21:13 -1392.510316 0.000002 BFGS: 9899 18:21:13 -1392.510315 0.000002 BFGS: 9900 18:21:13 -1392.510322 0.000002 BFGS: 9901 18:21:13 -1392.510315 0.000002 BFGS: 9902 18:21:13 -1392.510317 0.000002 BFGS: 9903 18:21:13 -1392.511006 0.000340 BFGS: 9904 18:21:13 -1392.510315 0.000002 BFGS: 9905 18:21:13 -1392.510317 0.000002 BFGS: 9906 18:21:13 -1392.510316 0.000002 BFGS: 9907 18:21:13 -1392.510320 0.000002 BFGS: 9908 18:21:13 -1392.510315 0.000002 BFGS: 9909 18:21:13 -1392.510314 0.000002 BFGS: 9910 18:21:13 -1392.511008 0.000340 BFGS: 9911 18:21:14 -1392.510315 0.000002 BFGS: 9912 18:21:14 -1392.510317 0.000002 BFGS: 9913 18:21:14 -1392.510321 0.000002 BFGS: 9914 18:21:14 -1392.510315 0.000002 BFGS: 9915 18:21:14 -1392.510313 0.000002 BFGS: 9916 18:21:14 -1392.510316 0.000002 BFGS: 9917 18:21:14 -1392.510321 0.000002 BFGS: 9918 18:21:14 -1392.510316 0.000002 BFGS: 9919 18:21:14 -1392.510315 0.000002 BFGS: 9920 18:21:14 -1392.510318 0.000002 BFGS: 9921 18:21:14 -1392.510317 0.000002 BFGS: 9922 18:21:14 -1392.510315 0.000002 BFGS: 9923 18:21:14 -1392.510321 0.000002 BFGS: 9924 18:21:14 -1392.510313 0.000002 BFGS: 9925 18:21:14 -1392.510316 0.000002 BFGS: 9926 18:21:14 -1392.510317 0.000002 BFGS: 9927 18:21:14 -1392.510321 0.000002 BFGS: 9928 18:21:14 -1392.510314 0.000002 BFGS: 9929 18:21:14 -1392.510314 0.000002 BFGS: 9930 18:21:14 -1392.510317 0.000002 BFGS: 9931 18:21:14 -1392.510322 0.000002 BFGS: 9932 18:21:14 -1392.510313 0.000002 BFGS: 9933 18:21:14 -1392.510320 0.000002 BFGS: 9934 18:21:14 -1392.510316 0.000002 BFGS: 9935 18:21:14 -1392.510316 0.000002 BFGS: 9936 18:21:14 -1392.510316 0.000002 BFGS: 9937 18:21:14 -1392.510317 0.000002 BFGS: 9938 18:21:14 -1392.510318 0.000002 BFGS: 9939 18:21:14 -1392.510315 0.000002 BFGS: 9940 18:21:14 -1392.510321 0.000002 BFGS: 9941 18:21:14 -1392.510314 0.000002 BFGS: 9942 18:21:15 -1392.510315 0.000002 BFGS: 9943 18:21:15 -1392.510316 0.000002 BFGS: 9944 18:21:15 -1392.510321 0.000002 BFGS: 9945 18:21:15 -1392.510314 0.000002 BFGS: 9946 18:21:15 -1392.510313 0.000002 BFGS: 9947 18:21:15 -1392.510316 0.000002 BFGS: 9948 18:21:15 -1392.510321 0.000002 BFGS: 9949 18:21:15 -1392.510314 0.000002 BFGS: 9950 18:21:15 -1392.510320 0.000002 BFGS: 9951 18:21:15 -1392.510314 0.000002 BFGS: 9952 18:21:15 -1392.510317 0.000002 BFGS: 9953 18:21:15 -1392.510315 0.000002 BFGS: 9954 18:21:15 -1392.510314 0.000002 BFGS: 9955 18:21:15 -1392.510322 0.000002 BFGS: 9956 18:21:15 -1392.510315 0.000002 BFGS: 9957 18:21:15 -1392.510321 0.000002 BFGS: 9958 18:21:15 -1392.510313 0.000002 BFGS: 9959 18:21:15 -1392.510315 0.000002 BFGS: 9960 18:21:15 -1392.510317 0.000002 BFGS: 9961 18:21:15 -1392.510320 0.000002 BFGS: 9962 18:21:15 -1392.510315 0.000002 BFGS: 9963 18:21:15 -1392.510314 0.000002 BFGS: 9964 18:21:15 -1392.510321 0.000002 BFGS: 9965 18:21:15 -1392.510315 0.000002 BFGS: 9966 18:21:15 -1392.510315 0.000002 BFGS: 9967 18:21:15 -1392.510320 0.000002 BFGS: 9968 18:21:15 -1392.510314 0.000002 BFGS: 9969 18:21:15 -1392.510317 0.000002 BFGS: 9970 18:21:15 -1392.510314 0.000002 BFGS: 9971 18:21:15 -1392.510319 0.000002 BFGS: 9972 18:21:15 -1392.510317 0.000002 BFGS: 9973 18:21:16 -1392.510316 0.000002 BFGS: 9974 18:21:16 -1392.510320 0.000002 BFGS: 9975 18:21:16 -1392.510314 0.000002 BFGS: 9976 18:21:16 -1392.510315 0.000002 BFGS: 9977 18:21:16 -1392.510321 0.000002 BFGS: 9978 18:21:16 -1392.510315 0.000002 BFGS: 9979 18:21:16 -1392.510314 0.000002 BFGS: 9980 18:21:16 -1392.510315 0.000002 BFGS: 9981 18:21:16 -1392.510320 0.000002 BFGS: 9982 18:21:16 -1392.510317 0.000002 BFGS: 9983 18:21:16 -1392.510313 0.000002 BFGS: 9984 18:21:16 -1392.510320 0.000002 BFGS: 9985 18:21:16 -1392.510315 0.000002 BFGS: 9986 18:21:16 -1392.511003 0.000340 BFGS: 9987 18:21:16 -1392.510316 0.000002 BFGS: 9988 18:21:16 -1392.510320 0.000002 BFGS: 9989 18:21:16 -1392.510314 0.000002 BFGS: 9990 18:21:16 -1392.510316 0.000002 BFGS: 9991 18:21:16 -1392.510321 0.000002 BFGS: 9992 18:21:16 -1392.510316 0.000002 BFGS: 9993 18:21:16 -1392.510314 0.000002 BFGS: 9994 18:21:16 -1392.510319 0.000002 BFGS: 9995 18:21:16 -1392.510314 0.000002 BFGS: 9996 18:21:16 -1392.510316 0.000002 BFGS: 9997 18:21:16 -1392.510321 0.000002 BFGS: 9998 18:21:16 -1392.510313 0.000002 BFGS: 9999 18:21:16 -1392.510317 0.000002 BFGS: 10000 18:21:16 -1392.510317 0.000002 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.068067393065014e-06 eV/Angstrom Maximum stress component: 1.7773723249342047e-08 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 6.53834299e-01 6.53440874e-02] [2.50241935e-37 3.46165701e-01 5.65344087e-01] [5.00000000e-01 1.53834299e-01 6.53440874e-02] [5.00000000e-01 8.46165701e-01 5.65344087e-01] [4.62711425e-36 6.85462234e-01 5.63289299e-01] [0.00000000e+00 3.14537766e-01 6.32892988e-02] [5.00000000e-01 1.85462234e-01 5.63289299e-01] [5.00000000e-01 8.14537766e-01 6.32892988e-02] [7.28935298e-01 9.83111684e-01 5.43377515e-01] [2.71064702e-01 1.68883157e-02 4.33775146e-02] [7.28935298e-01 1.68883157e-02 4.33775146e-02] [2.71064702e-01 9.83111684e-01 5.43377515e-01] [2.28935298e-01 4.83111684e-01 5.43377515e-01] [7.71064702e-01 5.16888316e-01 4.33775146e-02] [2.28935298e-01 5.16888316e-01 4.33775146e-02] [7.71064702e-01 4.83111684e-01 5.43377515e-01] [7.66829671e-01 1.24095548e-01 6.90191907e-01] [2.33170329e-01 8.75904452e-01 1.90191907e-01] [7.66829671e-01 8.75904452e-01 1.90191907e-01] [2.33170329e-01 1.24095548e-01 6.90191907e-01] [2.66829671e-01 6.24095548e-01 6.90191907e-01] [7.33170329e-01 3.75904452e-01 1.90191907e-01] [2.66829671e-01 3.75904452e-01 1.90191907e-01] [7.33170329e-01 6.24095548e-01 6.90191907e-01] [5.96327010e-01 6.99874186e-02 7.36135826e-01] [4.03672990e-01 9.30012581e-01 2.36135826e-01] [5.96327010e-01 9.30012581e-01 2.36135826e-01] [4.03672990e-01 6.99874186e-02 7.36135826e-01] [9.63270104e-02 5.69987419e-01 7.36135826e-01] [9.03672990e-01 4.30012581e-01 2.36135826e-01] [9.63270104e-02 4.30012581e-01 2.36135826e-01] [9.03672990e-01 5.69987419e-01 7.36135826e-01] [7.31682954e-01 2.58285429e-01 8.70896189e-01] [2.68317046e-01 7.41714571e-01 3.70896189e-01] [7.31682954e-01 7.41714571e-01 3.70896189e-01] [2.68317046e-01 2.58285429e-01 8.70896189e-01] [2.31682954e-01 7.58285429e-01 8.70896189e-01] [7.68317046e-01 2.41714571e-01 3.70896189e-01] [2.31682954e-01 2.41714571e-01 3.70896189e-01] [7.68317046e-01 7.58285429e-01 8.70896189e-01] [5.95607880e-01 2.70286274e-01 2.25345690e-01] [4.04392120e-01 7.29713726e-01 7.25345690e-01] [5.95607880e-01 7.29713726e-01 7.25345690e-01] [4.04392120e-01 2.70286274e-01 2.25345690e-01] [9.56078795e-02 7.70286274e-01 2.25345690e-01] [9.04392120e-01 2.29713726e-01 7.25345690e-01] [9.56078795e-02 2.29713726e-01 7.25345690e-01] [9.04392120e-01 7.70286274e-01 2.25345690e-01] [9.06528756e-39 7.22569286e-01 2.75617608e-01] [3.07540033e-38 2.77430714e-01 7.75617608e-01] [5.00000000e-01 2.22569286e-01 2.75617608e-01] [5.00000000e-01 7.77430714e-01 7.75617608e-01] [2.89748060e-39 6.17658786e-01 7.75859964e-01] [0.00000000e+00 3.82341214e-01 2.75859964e-01] [5.00000000e-01 1.17658786e-01 7.75859964e-01] [5.00000000e-01 8.82341214e-01 2.75859964e-01] [7.08577782e-01 4.82111267e-02 7.54726127e-01] [2.91422218e-01 9.51788873e-01 2.54726127e-01] [7.08577782e-01 9.51788873e-01 2.54726127e-01] [2.91422218e-01 4.82111267e-02 7.54726127e-01] [2.08577782e-01 5.48211127e-01 7.54726127e-01] [7.91422218e-01 4.51788873e-01 2.54726127e-01] [2.08577782e-01 4.51788873e-01 2.54726127e-01] [7.91422218e-01 5.48211127e-01 7.54726127e-01] [2.94716576e-01 7.11571849e-01 6.59271267e-01] [7.05283424e-01 2.88428151e-01 1.59271267e-01] [2.94716576e-01 2.88428151e-01 1.59271267e-01] [7.05283424e-01 7.11571849e-01 6.59271267e-01] [7.94716576e-01 2.11571849e-01 6.59271267e-01] [2.05283424e-01 7.88428151e-01 1.59271267e-01] [7.94716576e-01 7.88428151e-01 1.59271267e-01] [2.05283424e-01 2.11571849e-01 6.59271267e-01]] cellpar = Cell([13.962825486103695, 17.628790196450932, 5.093708456699764]) forces = [[ 0.00000000e+00 9.65595600e-07 -1.57791720e-08] [ 0.00000000e+00 -9.65595600e-07 -1.57791720e-08] [ 0.00000000e+00 9.65595600e-07 -1.57791720e-08] [ 0.00000000e+00 -9.65595600e-07 -1.57791720e-08] [ 0.00000000e+00 8.03982831e-07 -2.53343903e-08] [ 0.00000000e+00 -8.03982831e-07 -2.53343903e-08] [ 0.00000000e+00 8.03982831e-07 -2.53343903e-08] [ 0.00000000e+00 -8.03982831e-07 -2.53343903e-08] [ 2.83664991e-07 2.72084151e-07 -5.40038769e-08] [-2.83664991e-07 -2.72084151e-07 -5.40038769e-08] [ 2.83664991e-07 -2.72084151e-07 -5.40038769e-08] [-2.83664991e-07 2.72084151e-07 -5.40038769e-08] [ 2.83664991e-07 2.72084151e-07 -5.40038769e-08] [-2.83664991e-07 -2.72084151e-07 -5.40038769e-08] [ 2.83664991e-07 -2.72084151e-07 -5.40038769e-08] [-2.83664991e-07 2.72084151e-07 -5.40038769e-08] [-2.52417481e-07 2.30006914e-07 3.25284893e-08] [ 2.52417481e-07 -2.30006914e-07 3.25284893e-08] [-2.52417481e-07 -2.30006914e-07 3.25284893e-08] [ 2.52417481e-07 2.30006914e-07 3.25284893e-08] [-2.52417481e-07 2.30006914e-07 3.25284893e-08] [ 2.52417481e-07 -2.30006914e-07 3.25284893e-08] [-2.52417481e-07 -2.30006914e-07 3.25284893e-08] [ 2.52417481e-07 2.30006914e-07 3.25284893e-08] [ 1.82595560e-08 8.40288598e-08 -1.99423463e-08] [-1.82595560e-08 -8.40288598e-08 -1.99423463e-08] [ 1.82595560e-08 -8.40288598e-08 -1.99423463e-08] [-1.82595560e-08 8.40288598e-08 -1.99423463e-08] [ 1.82595560e-08 8.40288598e-08 -1.99423463e-08] [-1.82595560e-08 -8.40288598e-08 -1.99423463e-08] [ 1.82595560e-08 -8.40288598e-08 -1.99423463e-08] [-1.82595560e-08 8.40288598e-08 -1.99423463e-08] [ 1.13233940e-07 -3.50577849e-07 -2.26732170e-08] [-1.13233940e-07 3.50577849e-07 -2.26732170e-08] [ 1.13233940e-07 3.50577849e-07 -2.26732170e-08] [-1.13233940e-07 -3.50577849e-07 -2.26732170e-08] [ 1.13233940e-07 -3.50577849e-07 -2.26732170e-08] [-1.13233940e-07 3.50577849e-07 -2.26732170e-08] [ 1.13233940e-07 3.50577849e-07 -2.26732170e-08] [-1.13233940e-07 -3.50577849e-07 -2.26732170e-08] [ 2.38081270e-07 -1.01098729e-06 7.98784703e-08] [-2.38081270e-07 1.01098729e-06 7.98784703e-08] [ 2.38081270e-07 1.01098729e-06 7.98784703e-08] [-2.38081270e-07 -1.01098729e-06 7.98784703e-08] [ 2.38081270e-07 -1.01098729e-06 7.98784703e-08] [-2.38081270e-07 1.01098729e-06 7.98784703e-08] [ 2.38081270e-07 1.01098729e-06 7.98784703e-08] [-2.38081270e-07 -1.01098729e-06 7.98784703e-08] [ 0.00000000e+00 -1.60609642e-08 -5.95527863e-08] [ 0.00000000e+00 1.60609642e-08 -5.95527863e-08] [ 0.00000000e+00 -1.60609642e-08 -5.95527863e-08] [ 0.00000000e+00 1.60609642e-08 -5.95527863e-08] [ 0.00000000e+00 -1.52652853e-06 -8.94973397e-08] [ 0.00000000e+00 1.52652853e-06 -8.94973397e-08] [ 0.00000000e+00 -1.52652853e-06 -8.94973397e-08] [ 0.00000000e+00 1.52652853e-06 -8.94973397e-08] [-3.73968276e-07 7.41519013e-07 -4.05444191e-08] [ 3.73968276e-07 -7.41519013e-07 -4.05444191e-08] [-3.73968276e-07 -7.41519013e-07 -4.05444191e-08] [ 3.73968276e-07 7.41519013e-07 -4.05444191e-08] [-3.73968276e-07 7.41519013e-07 -4.05444191e-08] [ 3.73968276e-07 -7.41519013e-07 -4.05444191e-08] [-3.73968276e-07 -7.41519013e-07 -4.05444191e-08] [ 3.73968276e-07 7.41519013e-07 -4.05444191e-08] [ 4.06638067e-07 -2.06806739e-06 1.19838745e-07] [-4.06638067e-07 2.06806739e-06 1.19838745e-07] [ 4.06638067e-07 2.06806739e-06 1.19838745e-07] [-4.06638067e-07 -2.06806739e-06 1.19838745e-07] [ 4.06638067e-07 -2.06806739e-06 1.19838745e-07] [-4.06638067e-07 2.06806739e-06 1.19838745e-07] [ 4.06638067e-07 2.06806739e-06 1.19838745e-07] [-4.06638067e-07 -2.06806739e-06 1.19838745e-07]] stress = [ 4.59980517e-09 1.77737232e-08 -1.73777744e-08 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -19.340421062758992 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.66018274 0.38902952] [0. 0.68950304 0.88944865] [0.72861335 0.98472657 0.50349747] [0.76846371 0.12257334 0.6647878 ] [0.592348 0.06943471 0.70638341] [0.24578123 0.76372163 0.49500808] [0.59221949 0.28071631 0.20777804] [0. 0.72727407 0.17510359] [0. 0.62259511 0.67482077] [0.70402684 0.04842461 0.71906753] [0.29379793 0.71065653 0.7142764 ]] spacegroup = 36 cell = [[14.1557, 0, 0], [0, 17.6972, 0], [0, 0, 5.1802]] ========================================= Step Time Energy fmax BFGS: 0 18:21:37 -1389.191331 2.253845 BFGS: 1 18:21:37 -1391.035868 1.164477 BFGS: 2 18:21:38 -1391.647556 0.698150 BFGS: 3 18:21:39 -1391.906809 0.555876 BFGS: 4 18:21:39 -1392.068626 0.340392 BFGS: 5 18:21:40 -1392.133494 0.232462 BFGS: 6 18:21:41 -1392.174859 0.208695 BFGS: 7 18:21:41 -1392.193674 0.174823 BFGS: 8 18:21:42 -1392.208869 0.145812 BFGS: 9 18:21:42 -1392.218861 0.123106 BFGS: 10 18:21:43 -1392.229719 0.113132 BFGS: 11 18:21:44 -1392.238029 0.113229 BFGS: 12 18:21:45 -1392.245302 0.104305 BFGS: 13 18:21:45 -1392.250754 0.072158 BFGS: 14 18:21:46 -1392.254133 0.066378 BFGS: 15 18:21:46 -1392.257176 0.075412 BFGS: 16 18:21:47 -1392.260040 0.073632 BFGS: 17 18:21:47 -1392.261932 0.075914 BFGS: 18 18:21:48 -1392.263402 0.076819 BFGS: 19 18:21:50 -1392.264572 0.075971 BFGS: 20 18:21:51 -1392.267657 0.072296 BFGS: 21 18:21:52 -1392.270299 0.068359 BFGS: 22 18:21:53 -1392.273041 0.069521 BFGS: 23 18:21:54 -1392.275096 0.040685 BFGS: 24 18:21:55 -1392.276333 0.048171 BFGS: 25 18:21:55 -1392.277213 0.041308 BFGS: 26 18:21:56 -1392.277872 0.031646 BFGS: 27 18:21:58 -1392.278376 0.020745 BFGS: 28 18:22:00 -1392.278618 0.021941 BFGS: 29 18:22:01 -1392.278836 0.021184 BFGS: 30 18:22:02 -1392.279160 0.026576 BFGS: 31 18:22:03 -1392.279684 0.035685 BFGS: 32 18:22:04 -1392.282017 0.041403 BFGS: 33 18:22:05 -1392.283283 0.055294 BFGS: 34 18:22:06 -1392.284761 0.051907 BFGS: 35 18:22:06 -1392.285936 0.029484 BFGS: 36 18:22:07 -1392.287009 0.020970 BFGS: 37 18:22:08 -1392.285331 0.021285 BFGS: 38 18:22:09 -1392.285485 0.021171 BFGS: 39 18:22:10 -1392.285816 0.020870 BFGS: 40 18:22:10 -1392.286057 0.020793 BFGS: 41 18:22:11 -1392.286427 0.021113 BFGS: 42 18:22:12 -1392.286594 0.021845 BFGS: 43 18:22:13 -1392.286713 0.022408 BFGS: 44 18:22:14 -1392.287366 0.022734 BFGS: 45 18:22:15 -1392.286971 0.022619 BFGS: 46 18:22:16 -1392.287311 0.036310 BFGS: 47 18:22:17 -1392.286428 0.041278 BFGS: 48 18:22:18 -1392.286882 0.027022 BFGS: 49 18:22:19 -1392.287072 0.016218 BFGS: 50 18:22:20 -1392.287151 0.015908 BFGS: 51 18:22:21 -1392.287191 0.015750 BFGS: 52 18:22:22 -1392.286174 0.021237 BFGS: 53 18:22:24 -1392.286389 0.024598 BFGS: 54 18:22:25 -1392.286778 0.029324 BFGS: 55 18:22:26 -1392.287265 0.031766 BFGS: 56 18:22:27 -1392.287731 0.025213 BFGS: 57 18:22:29 -1392.287907 0.024585 BFGS: 58 18:22:29 -1392.285462 0.020299 BFGS: 59 18:22:30 -1392.285625 0.016597 BFGS: 60 18:22:30 -1392.285714 0.016064 BFGS: 61 18:22:31 -1392.285840 0.015634 BFGS: 62 18:22:31 -1392.285939 0.015408 BFGS: 63 18:22:32 -1392.286061 0.015489 BFGS: 64 18:22:33 -1392.286119 0.015780 BFGS: 65 18:22:33 -1392.286169 0.015901 BFGS: 66 18:22:34 -1392.286194 0.015809 BFGS: 67 18:22:34 -1392.286195 0.015474 BFGS: 68 18:22:34 -1392.286270 0.014675 BFGS: 69 18:22:35 -1392.286366 0.015645 BFGS: 70 18:22:35 -1392.288026 0.025956 BFGS: 71 18:22:36 -1392.288592 0.036743 BFGS: 72 18:22:36 -1392.289099 0.037362 BFGS: 73 18:22:37 -1392.288225 0.023711 BFGS: 74 18:22:38 -1392.288377 0.011391 BFGS: 75 18:22:39 -1392.289069 0.011019 BFGS: 76 18:22:40 -1392.288465 0.010582 BFGS: 77 18:22:41 -1392.288523 0.009892 BFGS: 78 18:22:42 -1392.288545 0.009083 BFGS: 79 18:22:44 -1392.288610 0.010464 BFGS: 80 18:22:45 -1392.288673 0.016255 BFGS: 81 18:22:45 -1392.289096 0.025170 BFGS: 82 18:22:46 -1392.288504 0.034835 BFGS: 83 18:22:46 -1392.286613 0.045263 BFGS: 84 18:22:47 -1392.287422 0.057647 BFGS: 85 18:22:48 -1392.286854 0.070647 BFGS: 86 18:22:49 -1392.286772 0.083843 BFGS: 87 18:22:50 -1392.286784 0.093232 BFGS: 88 18:22:50 -1392.288305 0.104994 BFGS: 89 18:22:51 -1392.288947 0.103448 BFGS: 90 18:22:52 -1392.294144 0.124830 BFGS: 91 18:22:53 -1392.296918 0.112192 BFGS: 92 18:22:54 -1392.304204 0.137160 BFGS: 93 18:22:55 -1392.306964 0.124607 BFGS: 94 18:22:56 -1392.317849 0.124828 BFGS: 95 18:22:56 -1392.326407 0.108372 BFGS: 96 18:22:57 -1392.336734 0.119834 BFGS: 97 18:22:58 -1392.344731 0.101034 BFGS: 98 18:22:58 -1392.352411 0.098302 BFGS: 99 18:22:59 -1392.358701 0.084669 BFGS: 100 18:23:01 -1392.365407 0.074282 BFGS: 101 18:23:02 -1392.369893 0.058663 BFGS: 102 18:23:03 -1392.373721 0.051936 BFGS: 103 18:23:04 -1392.378756 0.042527 BFGS: 104 18:23:05 -1392.379999 0.040676 BFGS: 105 18:23:06 -1392.380348 0.034768 BFGS: 106 18:23:06 -1392.380546 0.034859 BFGS: 107 18:23:07 -1392.381151 0.041703 BFGS: 108 18:23:08 -1392.383022 0.045270 BFGS: 109 18:23:10 -1392.385131 0.057936 BFGS: 110 18:23:11 -1392.388421 0.083755 BFGS: 111 18:23:12 -1392.395221 0.101037 BFGS: 112 18:23:13 -1392.400269 0.113010 BFGS: 113 18:23:13 -1392.405522 0.119932 BFGS: 114 18:23:14 -1392.409019 0.123736 BFGS: 115 18:23:14 -1392.416719 0.125254 BFGS: 116 18:23:15 -1392.421437 0.125349 BFGS: 117 18:23:16 -1392.428856 0.124080 BFGS: 118 18:23:16 -1392.434892 0.121767 BFGS: 119 18:23:16 -1392.439245 0.119100 BFGS: 120 18:23:17 -1392.444837 0.115231 BFGS: 121 18:23:17 -1392.448914 0.110933 BFGS: 122 18:23:18 -1392.452790 0.106199 BFGS: 123 18:23:18 -1392.460641 0.101170 BFGS: 124 18:23:19 -1392.465170 0.095646 BFGS: 125 18:23:19 -1392.468399 0.090214 BFGS: 126 18:23:19 -1392.476279 0.084201 BFGS: 127 18:23:20 -1392.482555 0.079000 BFGS: 128 18:23:21 -1392.486555 0.072479 BFGS: 129 18:23:21 -1392.490892 0.066173 BFGS: 130 18:23:21 -1392.492492 0.059372 BFGS: 131 18:23:22 -1392.494404 0.052485 BFGS: 132 18:23:22 -1392.497427 0.045575 BFGS: 133 18:23:23 -1392.500093 0.038008 BFGS: 134 18:23:23 -1392.501254 0.031349 BFGS: 135 18:23:24 -1392.504663 0.022593 BFGS: 136 18:23:24 -1392.507418 0.016208 BFGS: 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-1392.510306 0.000001 BFGS: 9872 19:16:15 -1392.510298 0.000001 BFGS: 9873 19:16:16 -1392.510295 0.000001 BFGS: 9874 19:16:17 -1392.510300 0.000001 BFGS: 9875 19:16:18 -1392.510297 0.000001 BFGS: 9876 19:16:20 -1392.510299 0.000001 BFGS: 9877 19:16:21 -1392.510296 0.000001 BFGS: 9878 19:16:22 -1392.510299 0.000001 BFGS: 9879 19:16:23 -1392.510297 0.000001 BFGS: 9880 19:16:24 -1392.510299 0.000001 BFGS: 9881 19:16:25 -1392.510295 0.000001 BFGS: 9882 19:16:26 -1392.510299 0.000001 BFGS: 9883 19:16:26 -1392.510297 0.000001 BFGS: 9884 19:16:27 -1392.510301 0.000001 BFGS: 9885 19:16:28 -1392.510295 0.000001 BFGS: 9886 19:16:29 -1392.510300 0.000001 BFGS: 9887 19:16:30 -1392.510296 0.000001 BFGS: 9888 19:16:31 -1392.510987 0.000339 BFGS: 9889 19:16:31 -1392.510304 0.000001 BFGS: 9890 19:16:32 -1392.510299 0.000001 BFGS: 9891 19:16:33 -1392.510296 0.000001 BFGS: 9892 19:16:34 -1392.510299 0.000001 BFGS: 9893 19:16:34 -1392.510296 0.000001 BFGS: 9894 19:16:35 -1392.510299 0.000001 BFGS: 9895 19:16:36 -1392.510295 0.000001 BFGS: 9896 19:16:36 -1392.510300 0.000001 BFGS: 9897 19:16:37 -1392.510296 0.000001 BFGS: 9898 19:16:38 -1392.510299 0.000001 BFGS: 9899 19:16:38 -1392.510297 0.000001 BFGS: 9900 19:16:39 -1392.510300 0.000001 BFGS: 9901 19:16:40 -1392.510295 0.000001 BFGS: 9902 19:16:41 -1392.510302 0.000001 BFGS: 9903 19:16:41 -1392.510295 0.000001 BFGS: 9904 19:16:42 -1392.510299 0.000001 BFGS: 9905 19:16:42 -1392.510297 0.000001 BFGS: 9906 19:16:43 -1392.510299 0.000001 BFGS: 9907 19:16:44 -1392.510295 0.000001 BFGS: 9908 19:16:44 -1392.510300 0.000001 BFGS: 9909 19:16:45 -1392.510296 0.000001 BFGS: 9910 19:16:46 -1392.510299 0.000001 BFGS: 9911 19:16:47 -1392.510296 0.000001 BFGS: 9912 19:16:47 -1392.510299 0.000001 BFGS: 9913 19:16:48 -1392.510296 0.000001 BFGS: 9914 19:16:49 -1392.510298 0.000001 BFGS: 9915 19:16:50 -1392.510297 0.000001 BFGS: 9916 19:16:51 -1392.510300 0.000001 BFGS: 9917 19:16:52 -1392.510297 0.000001 BFGS: 9918 19:16:53 -1392.510298 0.000001 BFGS: 9919 19:16:54 -1392.510299 0.000001 BFGS: 9920 19:16:54 -1392.510296 0.000001 BFGS: 9921 19:16:56 -1392.510299 0.000001 BFGS: 9922 19:16:57 -1392.510300 0.000001 BFGS: 9923 19:16:57 -1392.510296 0.000001 BFGS: 9924 19:16:58 -1392.510298 0.000001 BFGS: 9925 19:16:59 -1392.510296 0.000001 BFGS: 9926 19:17:00 -1392.510301 0.000001 BFGS: 9927 19:17:02 -1392.510295 0.000001 BFGS: 9928 19:17:03 -1392.510301 0.000001 BFGS: 9929 19:17:04 -1392.510296 0.000001 BFGS: 9930 19:17:05 -1392.510298 0.000001 BFGS: 9931 19:17:05 -1392.510297 0.000001 BFGS: 9932 19:17:07 -1392.510299 0.000001 BFGS: 9933 19:17:08 -1392.510296 0.000001 BFGS: 9934 19:17:09 -1392.510299 0.000001 BFGS: 9935 19:17:10 -1392.510296 0.000001 BFGS: 9936 19:17:11 -1392.510301 0.000001 BFGS: 9937 19:17:12 -1392.510294 0.000001 BFGS: 9938 19:17:13 -1392.510301 0.000001 BFGS: 9939 19:17:14 -1392.510295 0.000001 BFGS: 9940 19:17:15 -1392.510301 0.000001 BFGS: 9941 19:17:16 -1392.510295 0.000001 BFGS: 9942 19:17:17 -1392.510987 0.000339 BFGS: 9943 19:17:18 -1392.510304 0.000001 BFGS: 9944 19:17:19 -1392.510299 0.000001 BFGS: 9945 19:17:20 -1392.510296 0.000001 BFGS: 9946 19:17:21 -1392.510299 0.000001 BFGS: 9947 19:17:22 -1392.510297 0.000001 BFGS: 9948 19:17:23 -1392.510299 0.000001 BFGS: 9949 19:17:25 -1392.510295 0.000001 BFGS: 9950 19:17:25 -1392.510299 0.000001 BFGS: 9951 19:17:26 -1392.510296 0.000001 BFGS: 9952 19:17:27 -1392.510300 0.000001 BFGS: 9953 19:17:29 -1392.510295 0.000001 BFGS: 9954 19:17:30 -1392.510299 0.000001 BFGS: 9955 19:17:31 -1392.510296 0.000001 BFGS: 9956 19:17:32 -1392.510301 0.000001 BFGS: 9957 19:17:32 -1392.510296 0.000001 BFGS: 9958 19:17:32 -1392.510300 0.000001 BFGS: 9959 19:17:33 -1392.510295 0.000001 BFGS: 9960 19:17:33 -1392.510300 0.000001 BFGS: 9961 19:17:33 -1392.510296 0.000001 BFGS: 9962 19:17:33 -1392.510300 0.000001 BFGS: 9963 19:17:33 -1392.510296 0.000001 BFGS: 9964 19:17:34 -1392.510300 0.000001 BFGS: 9965 19:17:34 -1392.510296 0.000001 BFGS: 9966 19:17:34 -1392.510297 0.000001 BFGS: 9967 19:17:34 -1392.510298 0.000001 BFGS: 9968 19:17:34 -1392.510298 0.000001 BFGS: 9969 19:17:34 -1392.510298 0.000001 BFGS: 9970 19:17:35 -1392.510298 0.000001 BFGS: 9971 19:17:35 -1392.510297 0.000001 BFGS: 9972 19:17:35 -1392.510298 0.000001 BFGS: 9973 19:17:35 -1392.510296 0.000001 BFGS: 9974 19:17:35 -1392.510300 0.000001 BFGS: 9975 19:17:35 -1392.510298 0.000001 BFGS: 9976 19:17:36 -1392.510297 0.000001 BFGS: 9977 19:17:36 -1392.510297 0.000001 BFGS: 9978 19:17:36 -1392.510300 0.000001 BFGS: 9979 19:17:36 -1392.510298 0.000001 BFGS: 9980 19:17:36 -1392.510297 0.000001 BFGS: 9981 19:17:36 -1392.510298 0.000001 BFGS: 9982 19:17:37 -1392.510298 0.000001 BFGS: 9983 19:17:37 -1392.510298 0.000001 BFGS: 9984 19:17:37 -1392.510298 0.000001 BFGS: 9985 19:17:37 -1392.510297 0.000001 BFGS: 9986 19:17:37 -1392.510299 0.000001 BFGS: 9987 19:17:37 -1392.510295 0.000001 BFGS: 9988 19:17:38 -1392.510988 0.000339 BFGS: 9989 19:17:38 -1392.510305 0.000001 BFGS: 9990 19:17:38 -1392.510298 0.000001 BFGS: 9991 19:17:38 -1392.510297 0.000001 BFGS: 9992 19:17:38 -1392.510298 0.000001 BFGS: 9993 19:17:39 -1392.510297 0.000001 BFGS: 9994 19:17:39 -1392.510984 0.000339 BFGS: 9995 19:17:40 -1392.510300 0.000001 BFGS: 9996 19:17:40 -1392.510297 0.000001 BFGS: 9997 19:17:41 -1392.510299 0.000001 BFGS: 9998 19:17:41 -1392.510296 0.000001 BFGS: 9999 19:17:41 -1392.510299 0.000001 BFGS: 10000 19:17:42 -1392.510297 0.000001 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.3248476443030856e-06 eV/Angstrom Maximum stress component: 1.4339251326176128e-08 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 6.53834304e-01 3.67433482e-01] [0.00000000e+00 3.46165696e-01 8.67433482e-01] [5.00000000e-01 1.53834304e-01 3.67433482e-01] [5.00000000e-01 8.46165696e-01 8.67433482e-01] [1.39444854e-35 6.85462356e-01 8.69488260e-01] [0.00000000e+00 3.14537644e-01 3.69488260e-01] [5.00000000e-01 1.85462356e-01 8.69488260e-01] [5.00000000e-01 8.14537644e-01 3.69488260e-01] [7.28935202e-01 1.68883262e-02 3.89400227e-01] [2.71064798e-01 9.83111674e-01 8.89400227e-01] [7.28935202e-01 9.83111674e-01 8.89400227e-01] [2.71064798e-01 1.68883262e-02 3.89400227e-01] [2.28935202e-01 5.16888326e-01 3.89400227e-01] [7.71064798e-01 4.83111674e-01 8.89400227e-01] [2.28935202e-01 4.83111674e-01 8.89400227e-01] [7.71064798e-01 5.16888326e-01 3.89400227e-01] [7.66829674e-01 1.24095528e-01 7.42585995e-01] [2.33170326e-01 8.75904472e-01 2.42585995e-01] [7.66829674e-01 8.75904472e-01 2.42585995e-01] [2.33170326e-01 1.24095528e-01 7.42585995e-01] [2.66829674e-01 6.24095528e-01 7.42585995e-01] [7.33170326e-01 3.75904472e-01 2.42585995e-01] [2.66829674e-01 3.75904472e-01 2.42585995e-01] [7.33170326e-01 6.24095528e-01 7.42585995e-01] [5.96326993e-01 6.99874954e-02 6.96642056e-01] [4.03673007e-01 9.30012505e-01 1.96642056e-01] [5.96326993e-01 9.30012505e-01 1.96642056e-01] [4.03673007e-01 6.99874954e-02 6.96642056e-01] [9.63269932e-02 5.69987495e-01 6.96642056e-01] [9.03673007e-01 4.30012505e-01 1.96642056e-01] [9.63269932e-02 4.30012505e-01 1.96642056e-01] [9.03673007e-01 5.69987495e-01 6.96642056e-01] [2.31682995e-01 7.58285408e-01 5.61881497e-01] [7.68317005e-01 2.41714592e-01 6.18814970e-02] [2.31682995e-01 2.41714592e-01 6.18814970e-02] [7.68317005e-01 7.58285408e-01 5.61881497e-01] [7.31682995e-01 2.58285408e-01 5.61881497e-01] [2.68317005e-01 7.41714592e-01 6.18814970e-02] [7.31682995e-01 7.41714592e-01 6.18814970e-02] [2.68317005e-01 2.58285408e-01 5.61881497e-01] [5.95607866e-01 2.70286309e-01 2.07432319e-01] [4.04392134e-01 7.29713691e-01 7.07432319e-01] [5.95607866e-01 7.29713691e-01 7.07432319e-01] [4.04392134e-01 2.70286309e-01 2.07432319e-01] [9.56078658e-02 7.70286309e-01 2.07432319e-01] [9.04392134e-01 2.29713691e-01 7.07432319e-01] [9.56078658e-02 2.29713691e-01 7.07432319e-01] [9.04392134e-01 7.70286309e-01 2.07432319e-01] [9.37592385e-38 7.22569342e-01 1.57160076e-01] [0.00000000e+00 2.77430658e-01 6.57160076e-01] [5.00000000e-01 2.22569342e-01 1.57160076e-01] [5.00000000e-01 7.77430658e-01 6.57160076e-01] [0.00000000e+00 6.17658857e-01 6.56917737e-01] [7.93318283e-38 3.82341143e-01 1.56917737e-01] [5.00000000e-01 1.17658857e-01 6.56917737e-01] [5.00000000e-01 8.82341143e-01 1.56917737e-01] [7.08577728e-01 4.82111408e-02 6.78051649e-01] [2.91422272e-01 9.51788859e-01 1.78051649e-01] [7.08577728e-01 9.51788859e-01 1.78051649e-01] [2.91422272e-01 4.82111408e-02 6.78051649e-01] [2.08577728e-01 5.48211141e-01 6.78051649e-01] [7.91422272e-01 4.51788859e-01 1.78051649e-01] [2.08577728e-01 4.51788859e-01 1.78051649e-01] [7.91422272e-01 5.48211141e-01 6.78051649e-01] [2.94716582e-01 7.11571836e-01 7.73506475e-01] [7.05283418e-01 2.88428164e-01 2.73506475e-01] [2.94716582e-01 2.88428164e-01 2.73506475e-01] [7.05283418e-01 7.11571836e-01 7.73506475e-01] [7.94716582e-01 2.11571836e-01 7.73506475e-01] [2.05283418e-01 7.88428164e-01 2.73506475e-01] [7.94716582e-01 7.88428164e-01 2.73506475e-01] [2.05283418e-01 2.11571836e-01 7.73506475e-01]] cellpar = Cell([13.962827507190916, 17.628789513598655, 5.0937080094083145]) forces = [[ 0.00000000e+00 8.20340772e-07 -1.12424304e-08] [ 0.00000000e+00 -8.20340772e-07 -1.12424304e-08] [ 0.00000000e+00 8.20340772e-07 -1.12424304e-08] [ 0.00000000e+00 -8.20340772e-07 -1.12424304e-08] [ 0.00000000e+00 5.77697803e-07 2.04614893e-08] [ 0.00000000e+00 -5.77697803e-07 2.04614893e-08] [ 0.00000000e+00 5.77697803e-07 2.04614893e-08] [ 0.00000000e+00 -5.77697803e-07 2.04614893e-08] [ 1.55635538e-07 -1.99030978e-07 4.23610659e-08] [-1.55635538e-07 1.99030978e-07 4.23610659e-08] [ 1.55635538e-07 1.99030978e-07 4.23610659e-08] [-1.55635538e-07 -1.99030978e-07 4.23610659e-08] [ 1.55635538e-07 -1.99030978e-07 4.23610659e-08] [-1.55635538e-07 1.99030978e-07 4.23610659e-08] [ 1.55635538e-07 1.99030978e-07 4.23610659e-08] [-1.55635538e-07 -1.99030978e-07 4.23610659e-08] [-1.02124672e-07 2.59113104e-07 -3.15189131e-09] [ 1.02124672e-07 -2.59113104e-07 -3.15189131e-09] [-1.02124672e-07 -2.59113104e-07 -3.15189131e-09] [ 1.02124672e-07 2.59113104e-07 -3.15189131e-09] [-1.02124672e-07 2.59113104e-07 -3.15189131e-09] [ 1.02124672e-07 -2.59113104e-07 -3.15189131e-09] [-1.02124672e-07 -2.59113104e-07 -3.15189131e-09] [ 1.02124672e-07 2.59113104e-07 -3.15189131e-09] [ 5.01824828e-08 9.53489311e-08 -3.89667623e-08] [-5.01824828e-08 -9.53489311e-08 -3.89667623e-08] [ 5.01824828e-08 -9.53489311e-08 -3.89667623e-08] [-5.01824828e-08 9.53489311e-08 -3.89667623e-08] [ 5.01824828e-08 9.53489311e-08 -3.89667623e-08] [-5.01824828e-08 -9.53489311e-08 -3.89667623e-08] [ 5.01824828e-08 -9.53489311e-08 -3.89667623e-08] [-5.01824828e-08 9.53489311e-08 -3.89667623e-08] [ 9.27642234e-08 -3.16754595e-07 1.23928387e-08] [-9.27642234e-08 3.16754595e-07 1.23928387e-08] [ 9.27642234e-08 3.16754595e-07 1.23928387e-08] [-9.27642234e-08 -3.16754595e-07 1.23928387e-08] [ 9.27642234e-08 -3.16754595e-07 1.23928387e-08] [-9.27642234e-08 3.16754595e-07 1.23928387e-08] [ 9.27642234e-08 3.16754595e-07 1.23928387e-08] [-9.27642234e-08 -3.16754595e-07 1.23928387e-08] [-1.26150742e-08 -6.91580883e-07 -3.29741842e-08] [ 1.26150742e-08 6.91580883e-07 -3.29741842e-08] [-1.26150742e-08 6.91580883e-07 -3.29741842e-08] [ 1.26150742e-08 -6.91580883e-07 -3.29741842e-08] [-1.26150742e-08 -6.91580883e-07 -3.29741842e-08] [ 1.26150742e-08 6.91580883e-07 -3.29741842e-08] [-1.26150742e-08 6.91580883e-07 -3.29741842e-08] [ 1.26150742e-08 -6.91580883e-07 -3.29741842e-08] [ 0.00000000e+00 1.54336487e-07 2.91361843e-07] [ 0.00000000e+00 -1.54336487e-07 2.91361843e-07] [ 0.00000000e+00 1.54336487e-07 2.91361843e-07] [ 0.00000000e+00 -1.54336487e-07 2.91361843e-07] [ 0.00000000e+00 -1.23489352e-06 -1.80576756e-07] [ 0.00000000e+00 1.23489352e-06 -1.80576756e-07] [ 0.00000000e+00 -1.23489352e-06 -1.80576756e-07] [ 0.00000000e+00 1.23489352e-06 -1.80576756e-07] [-2.56666094e-07 5.34434092e-07 6.84333401e-08] [ 2.56666094e-07 -5.34434092e-07 6.84333401e-08] [-2.56666094e-07 -5.34434092e-07 6.84333401e-08] [ 2.56666094e-07 5.34434092e-07 6.84333401e-08] [-2.56666094e-07 5.34434092e-07 6.84333401e-08] [ 2.56666094e-07 -5.34434092e-07 6.84333401e-08] [-2.56666094e-07 -5.34434092e-07 6.84333401e-08] [ 2.56666094e-07 5.34434092e-07 6.84333401e-08] [ 2.10577538e-07 -1.32484764e-06 -1.08096478e-07] [-2.10577538e-07 1.32484764e-06 -1.08096478e-07] [ 2.10577538e-07 1.32484764e-06 -1.08096478e-07] [-2.10577538e-07 -1.32484764e-06 -1.08096478e-07] [ 2.10577538e-07 -1.32484764e-06 -1.08096478e-07] [-2.10577538e-07 1.32484764e-06 -1.08096478e-07] [ 2.10577538e-07 1.32484764e-06 -1.08096478e-07] [-2.10577538e-07 -1.32484764e-06 -1.08096478e-07]] stress = [ 3.24758741e-09 1.18812272e-08 -1.43392513e-08 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -19.340420795263938 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0