element(s): ['Si'] AFLOW prototype label: A_mC164_15_e20f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', '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', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['25.5153', '0.59626185', '0.38807304', '85.6678', '0.5018589', '0.68877825', '0.96352682', '0.39618647', '0.85290647', '0.066655781', '0.19885487', '0.85161909', '0.93394953', '0.32543919', '0.90872025', '0.95961914', '0.50215183', '0.39194115', '0.3160815', '0.19689941', '0.45947298', '0.2475486', '0.3176402', '0.2268061', '0.13306616', '0.35835738', '0.74433636', '0.76915545', '0.24636872', '0.32359862', '0.22635453', '0.12155393', '0.30617288', '0.092719903', '0.23378721', '0.44585184', '0.099109512', '0.39907312', '0.76670646', '0.88208696', '0.40378522', '0.46313645', '0.74291846', '0.18744694', '0.52487726', '0.65186183', '0.50503416', '0.39433722', '0.67549036', '0.32193311', '0.43434955', '0.610825', '0.50714113', '0.55091352', '0.89443078', '0.35966828', '0.33102234', '0.78459971', '0.3807846', '0.36635198', '0.90960313', '0.26587063', '0.36114403', '0.039715317', '0.39377295'] model name: Sim_LAMMPS_ADP_StarikovLopanitsynaSmirnova_2018_SiAu__SM_985135773293_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.4981411 0.25 ] [0.31122175 0.96352682 0.60381353] [0.14709353 0.06665578 0.80114513] [0.14838091 0.93394953 0.67456081] [0.09127975 0.95961914 0.49784817] [0.60805885 0.3160815 0.80310059] [0.54052702 0.2475486 0.6823598 ] [0.7731939 0.13306616 0.64164262] [0.25566364 0.76915545 0.75363128] [0.67640138 0.22635453 0.87844607] [0.69382712 0.0927199 0.76621279] [0.55414816 0.09910951 0.60092688] [0.23329354 0.88208696 0.59621478] [0.53686355 0.74291846 0.81255306] [0.47512274 0.65186183 0.49496584] [0.60566278 0.67549036 0.67806689] [0.56565045 0.610825 0.49285887] [0.44908648 0.89443078 0.64033172] [0.66897766 0.78459971 0.6192154 ] [0.63364802 0.90960313 0.73412937] [0.63885597 0.03971532 0.60622705]] spacegroup = 15 cell = [[25.5153, 0, 0], [0, 15.2138, 0], [0.74797334784504, 0, 9.8735089563394]] ========================================= Step Time Energy fmax BFGS: 0 16:17:46 -705.220869 0.491884 BFGS: 1 16:17:48 -705.293259 0.494796 BFGS: 2 16:17:50 -705.492354 0.504160 BFGS: 3 16:17:52 -705.533756 0.502055 BFGS: 4 16:17:54 -705.644315 0.501942 BFGS: 5 16:17:55 -705.733915 0.500801 BFGS: 6 16:17:57 -705.804927 0.496994 BFGS: 7 16:18:01 -705.862243 0.489346 BFGS: 8 16:18:03 -705.913467 0.480145 BFGS: 9 16:18:10 -705.964219 0.469438 BFGS: 10 16:18:17 -706.016422 0.459437 BFGS: 11 16:18:21 -706.070862 0.448100 BFGS: 12 16:18:25 -706.127060 0.436831 BFGS: 13 16:18:27 -706.184379 0.425170 BFGS: 14 16:18:28 -706.241968 0.413785 BFGS: 15 16:18:29 -706.300400 0.406437 BFGS: 16 16:18:30 -706.357557 0.400088 BFGS: 17 16:18:32 -706.413159 0.393434 BFGS: 18 16:18:32 -706.466863 0.385333 BFGS: 19 16:18:33 -706.518406 0.378157 BFGS: 20 16:18:34 -706.567966 0.370660 BFGS: 21 16:18:35 -706.615423 0.362851 BFGS: 22 16:18:36 -706.660812 0.354898 BFGS: 23 16:18:37 -706.704226 0.346605 BFGS: 24 16:18:38 -706.745887 0.337108 BFGS: 25 16:18:39 -706.784679 0.328754 BFGS: 26 16:18:40 -706.822284 0.320880 BFGS: 27 16:18:41 -706.858716 0.312142 BFGS: 28 16:18:41 -706.894076 0.303982 BFGS: 29 16:18:42 -706.928442 0.296550 BFGS: 30 16:18:43 -706.962044 0.289420 BFGS: 31 16:18:43 -706.994432 0.281991 BFGS: 32 16:18:44 -707.026343 0.274389 BFGS: 33 16:18:46 -707.057848 0.266788 BFGS: 34 16:18:47 -707.089012 0.259163 BFGS: 35 16:18:48 -707.119740 0.251439 BFGS: 36 16:18:48 -707.150283 0.243641 BFGS: 37 16:18:49 -707.180703 0.235829 BFGS: 38 16:18:50 -707.211009 0.229967 BFGS: 39 16:18:51 -707.241222 0.235676 BFGS: 40 16:18:52 -707.271401 0.240746 BFGS: 41 16:18:54 -707.300937 0.244585 BFGS: 42 16:18:55 -707.330463 0.247693 BFGS: 43 16:18:57 -707.359958 0.250156 BFGS: 44 16:18:58 -707.389633 0.251761 BFGS: 45 16:19:00 -707.419462 0.252800 BFGS: 46 16:19:01 -707.449182 0.253016 BFGS: 47 16:19:03 -707.478864 0.252482 BFGS: 48 16:19:04 -707.508450 0.251157 BFGS: 49 16:19:06 -707.537910 0.249029 BFGS: 50 16:19:07 -707.567209 0.246105 BFGS: 51 16:19:08 -707.596297 0.242319 BFGS: 52 16:19:09 -707.625106 0.237645 BFGS: 53 16:19:10 -707.653593 0.232013 BFGS: 54 16:19:12 -707.681641 0.225609 BFGS: 55 16:19:13 -707.709250 0.218193 BFGS: 56 16:19:14 -707.736310 0.209683 BFGS: 57 16:19:16 -707.762348 0.199705 BFGS: 58 16:19:17 -707.787834 0.188558 BFGS: 59 16:19:18 -707.812576 0.176204 BFGS: 60 16:19:19 -707.836336 0.162213 BFGS: 61 16:19:20 -707.858914 0.146300 BFGS: 62 16:19:22 -707.880124 0.128421 BFGS: 63 16:19:23 -707.899493 0.108077 BFGS: 64 16:19:24 -707.916558 0.084132 BFGS: 65 16:19:25 -707.930654 0.055828 BFGS: 66 16:19:26 -707.938980 0.045632 BFGS: 67 16:19:28 -707.942821 0.040043 BFGS: 68 16:19:29 -707.949624 0.030692 BFGS: 69 16:19:30 -707.953779 0.030746 BFGS: 70 16:19:32 -707.956564 0.029959 BFGS: 71 16:19:33 -707.958227 0.026777 BFGS: 72 16:19:34 -707.960077 0.027720 BFGS: 73 16:19:35 -707.963758 0.028122 BFGS: 74 16:19:36 -707.967732 0.037562 BFGS: 75 16:19:38 -707.970804 0.040413 BFGS: 76 16:19:39 -707.972776 0.032237 BFGS: 77 16:19:40 -707.973961 0.023238 BFGS: 78 16:19:41 -707.975312 0.021085 BFGS: 79 16:19:42 -707.976551 0.025510 BFGS: 80 16:19:43 -707.977506 0.046767 BFGS: 81 16:19:44 -707.978702 0.042560 BFGS: 82 16:19:45 -707.979766 0.026757 BFGS: 83 16:19:46 -707.981364 0.026158 BFGS: 84 16:19:47 -707.982373 0.024907 BFGS: 85 16:19:48 -707.983128 0.022071 BFGS: 86 16:19:49 -707.983540 0.016592 BFGS: 87 16:19:50 -707.984135 0.011377 BFGS: 88 16:19:51 -707.984362 0.012266 BFGS: 89 16:19:52 -707.984727 0.014241 BFGS: 90 16:19:53 -707.985120 0.016037 BFGS: 91 16:19:54 -707.985656 0.014852 BFGS: 92 16:19:55 -707.986077 0.011572 BFGS: 93 16:19:56 -707.986355 0.013669 BFGS: 94 16:19:57 -707.986550 0.011256 BFGS: 95 16:19:58 -707.986725 0.010847 BFGS: 96 16:19:59 -707.986855 0.010337 BFGS: 97 16:20:01 -707.986943 0.009854 BFGS: 98 16:20:03 -707.987018 0.009979 BFGS: 99 16:20:04 -707.987103 0.009738 BFGS: 100 16:20:05 -707.987188 0.009261 BFGS: 101 16:20:06 -707.987264 0.009328 BFGS: 102 16:20:07 -707.987339 0.009599 BFGS: 103 16:20:09 -707.987425 0.009845 BFGS: 104 16:20:10 -707.987513 0.009922 BFGS: 105 16:20:11 -707.987583 0.009772 BFGS: 106 16:20:11 -707.987638 0.010116 BFGS: 107 16:20:12 -707.987697 0.010354 BFGS: 108 16:20:13 -707.987767 0.010405 BFGS: 109 16:20:14 -707.987832 0.010239 BFGS: 110 16:20:15 -707.987876 0.010002 BFGS: 111 16:20:15 -707.987909 0.009830 BFGS: 112 16:20:16 -707.987950 0.009725 BFGS: 113 16:20:17 -707.988007 0.009718 BFGS: 114 16:20:18 -707.988073 0.009823 BFGS: 115 16:20:19 -707.988140 0.009977 BFGS: 116 16:20:20 -707.988209 0.010074 BFGS: 117 16:20:20 -707.988283 0.010024 BFGS: 118 16:20:21 -707.988352 0.009782 BFGS: 119 16:20:22 -707.988409 0.009429 BFGS: 120 16:20:23 -707.988457 0.009084 BFGS: 121 16:20:24 -707.988508 0.008777 BFGS: 122 16:20:24 -707.988570 0.008801 BFGS: 123 16:20:25 -707.988651 0.008840 BFGS: 124 16:20:26 -707.988766 0.010732 BFGS: 125 16:20:27 -707.988936 0.011279 BFGS: 126 16:20:28 -707.989165 0.008473 BFGS: 127 16:20:30 -707.989400 0.008440 BFGS: 128 16:20:31 -707.989572 0.008252 BFGS: 129 16:20:32 -707.989689 0.007645 BFGS: 130 16:20:33 -707.989768 0.010698 BFGS: 131 16:20:34 -707.989626 0.011184 BFGS: 132 16:20:35 -707.989900 0.007150 BFGS: 133 16:20:36 -707.989972 0.005608 BFGS: 134 16:20:37 -707.990037 0.009134 BFGS: 135 16:20:38 -707.990146 0.008801 BFGS: 136 16:20:39 -707.990295 0.007817 BFGS: 137 16:20:40 -707.990422 0.007727 BFGS: 138 16:20:41 -707.990941 0.008606 BFGS: 139 16:20:42 -707.991057 0.008822 BFGS: 140 16:20:43 -707.991217 0.007493 BFGS: 141 16:20:45 -707.991246 0.008942 BFGS: 142 16:20:46 -707.991311 0.008488 BFGS: 143 16:20:47 -707.991339 0.004767 BFGS: 144 16:20:48 -707.991381 0.003917 BFGS: 145 16:20:49 -707.991416 0.009801 BFGS: 146 16:20:50 -707.991490 0.009387 BFGS: 147 16:20:51 -707.991502 0.008097 BFGS: 148 16:20:53 -707.991615 0.005623 BFGS: 149 16:20:54 -707.991705 0.004172 BFGS: 150 16:20:56 -707.991741 0.004482 BFGS: 151 16:20:58 -707.991807 0.003985 BFGS: 152 16:21:00 -707.991828 0.003157 BFGS: 153 16:21:03 -707.991843 0.002985 BFGS: 154 16:21:04 -707.991859 0.002898 BFGS: 155 16:21:05 -707.991884 0.003024 BFGS: 156 16:21:07 -707.991915 0.004028 BFGS: 157 16:21:08 -707.991946 0.004404 BFGS: 158 16:21:10 -707.991973 0.004004 BFGS: 159 16:21:11 -707.991995 0.002874 BFGS: 160 16:21:13 -707.992008 0.001927 BFGS: 161 16:21:15 -707.992015 0.001651 BFGS: 162 16:21:16 -707.992018 0.001378 BFGS: 163 16:21:18 -707.992022 0.001377 BFGS: 164 16:21:19 -707.992025 0.001362 BFGS: 165 16:21:21 -707.992029 0.001594 BFGS: 166 16:21:22 -707.992033 0.001684 BFGS: 167 16:21:23 -707.992037 0.001659 BFGS: 168 16:21:24 -707.992040 0.001262 BFGS: 169 16:21:26 -707.992042 0.001303 BFGS: 170 16:21:27 -707.992043 0.001356 BFGS: 171 16:21:27 -707.992044 0.001405 BFGS: 172 16:21:28 -707.992045 0.001455 BFGS: 173 16:21:30 -707.992047 0.001497 BFGS: 174 16:21:30 -707.992048 0.001517 BFGS: 175 16:21:31 -707.992050 0.001506 BFGS: 176 16:21:32 -707.992051 0.001474 BFGS: 177 16:21:33 -707.992053 0.001442 BFGS: 178 16:21:33 -707.992055 0.001427 BFGS: 179 16:21:34 -707.992057 0.001447 BFGS: 180 16:21:35 -707.992059 0.001494 BFGS: 181 16:21:36 -707.992061 0.001540 BFGS: 182 16:21:37 -707.992062 0.001563 BFGS: 183 16:21:40 -707.992063 0.001563 BFGS: 184 16:21:41 -707.992064 0.001540 BFGS: 185 16:21:43 -707.992065 0.001500 BFGS: 186 16:21:44 -707.992066 0.001464 BFGS: 187 16:21:45 -707.992067 0.001448 BFGS: 188 16:21:47 -707.992068 0.001454 BFGS: 189 16:21:48 -707.992069 0.001481 BFGS: 190 16:21:49 -707.992071 0.001517 BFGS: 191 16:21:52 -707.992073 0.001540 BFGS: 192 16:21:53 -707.992074 0.001533 BFGS: 193 16:21:54 -707.992075 0.001501 BFGS: 194 16:21:55 -707.992076 0.001456 BFGS: 195 16:21:55 -707.992077 0.001415 BFGS: 196 16:21:56 -707.992077 0.001389 BFGS: 197 16:21:58 -707.992078 0.001377 BFGS: 198 16:21:59 -707.992079 0.001376 BFGS: 199 16:22:00 -707.992081 0.001377 BFGS: 200 16:22:01 -707.992084 0.001486 BFGS: 201 16:22:01 -707.992089 0.001755 BFGS: 202 16:22:03 -707.992095 0.002289 BFGS: 203 16:22:04 -707.992101 0.002048 BFGS: 204 16:22:04 -707.992105 0.001075 BFGS: 205 16:22:05 -707.992108 0.000879 BFGS: 206 16:22:07 -707.992110 0.000838 BFGS: 207 16:22:08 -707.992111 0.001080 BFGS: 208 16:22:10 -707.992113 0.001241 BFGS: 209 16:22:11 -707.992115 0.001239 BFGS: 210 16:22:13 -707.992119 0.001386 BFGS: 211 16:22:15 -707.992123 0.001584 BFGS: 212 16:22:16 -707.992128 0.001528 BFGS: 213 16:22:18 -707.992132 0.001173 BFGS: 214 16:22:18 -707.992135 0.000803 BFGS: 215 16:22:19 -707.992136 0.000700 BFGS: 216 16:22:20 -707.992137 0.000655 BFGS: 217 16:22:21 -707.992138 0.000762 BFGS: 218 16:22:22 -707.992140 0.000918 BFGS: 219 16:22:22 -707.992142 0.001124 BFGS: 220 16:22:23 -707.992144 0.001127 BFGS: 221 16:22:24 -707.992145 0.000736 BFGS: 222 16:22:25 -707.992147 0.000724 BFGS: 223 16:22:25 -707.992148 0.000536 BFGS: 224 16:22:26 -707.992149 0.000607 BFGS: 225 16:22:27 -707.992149 0.000488 BFGS: 226 16:22:28 -707.992149 0.000423 BFGS: 227 16:22:29 -707.992150 0.000415 BFGS: 228 16:22:30 -707.992151 0.000579 BFGS: 229 16:22:30 -707.992151 0.000865 BFGS: 230 16:22:31 -707.992153 0.000979 BFGS: 231 16:22:32 -707.992154 0.000822 BFGS: 232 16:22:33 -707.992155 0.000459 BFGS: 233 16:22:34 -707.992155 0.000321 BFGS: 234 16:22:35 -707.992155 0.000204 BFGS: 235 16:22:36 -707.992155 0.000201 BFGS: 236 16:22:37 -707.992155 0.000198 BFGS: 237 16:22:37 -707.992155 0.000198 BFGS: 238 16:22:38 -707.992156 0.000196 BFGS: 239 16:22:39 -707.992156 0.000193 BFGS: 240 16:22:40 -707.992156 0.000191 BFGS: 241 16:22:41 -707.992156 0.000192 BFGS: 242 16:22:43 -707.992156 0.000194 BFGS: 243 16:22:44 -707.992156 0.000196 BFGS: 244 16:22:45 -707.992156 0.000198 BFGS: 245 16:22:46 -707.992156 0.000198 BFGS: 246 16:22:46 -707.992156 0.000197 BFGS: 247 16:22:47 -707.992156 0.000194 BFGS: 248 16:22:48 -707.992156 0.000192 BFGS: 249 16:22:50 -707.992156 0.000188 BFGS: 250 16:22:50 -707.992156 0.000186 BFGS: 251 16:22:51 -707.992156 0.000186 BFGS: 252 16:22:52 -707.992156 0.000186 BFGS: 253 16:22:53 -707.992156 0.000186 BFGS: 254 16:22:54 -707.992156 0.000185 BFGS: 255 16:22:55 -707.992156 0.000182 BFGS: 256 16:22:56 -707.992156 0.000179 BFGS: 257 16:22:57 -707.992156 0.000174 BFGS: 258 16:22:59 -707.992156 0.000192 BFGS: 259 16:23:01 -707.992156 0.000255 BFGS: 260 16:23:01 -707.992156 0.000273 BFGS: 261 16:23:03 -707.992156 0.000216 BFGS: 262 16:23:03 -707.992156 0.000153 BFGS: 263 16:23:04 -707.992156 0.000137 BFGS: 264 16:23:05 -707.992156 0.000140 BFGS: 265 16:23:07 -707.992157 0.000151 BFGS: 266 16:23:07 -707.992157 0.000233 BFGS: 267 16:23:08 -707.992157 0.000291 BFGS: 268 16:23:08 -707.992157 0.000289 BFGS: 269 16:23:09 -707.992157 0.000220 BFGS: 270 16:23:10 -707.992157 0.000137 BFGS: 271 16:23:10 -707.992157 0.000087 BFGS: 272 16:23:10 -707.992157 0.000070 BFGS: 273 16:23:10 -707.992157 0.000064 BFGS: 274 16:23:11 -707.992157 0.000088 BFGS: 275 16:23:11 -707.992157 0.000134 BFGS: 276 16:23:12 -707.992157 0.000150 BFGS: 277 16:23:12 -707.992157 0.000122 BFGS: 278 16:23:13 -707.992157 0.000064 BFGS: 279 16:23:13 -707.992157 0.000031 BFGS: 280 16:23:14 -707.992157 0.000027 BFGS: 281 16:23:14 -707.992157 0.000024 BFGS: 282 16:23:14 -707.992157 0.000022 BFGS: 283 16:23:15 -707.992157 0.000028 BFGS: 284 16:23:15 -707.992157 0.000044 BFGS: 285 16:23:15 -707.992157 0.000057 BFGS: 286 16:23:16 -707.992157 0.000051 BFGS: 287 16:23:16 -707.992157 0.000027 BFGS: 288 16:23:16 -707.992157 0.000012 BFGS: 289 16:23:16 -707.992157 0.000007 BFGS: 290 16:23:17 -707.992157 0.000005 BFGS: 291 16:23:17 -707.992157 0.000005 BFGS: 292 16:23:17 -707.992157 0.000005 BFGS: 293 16:23:18 -707.992157 0.000008 BFGS: 294 16:23:18 -707.992157 0.000011 BFGS: 295 16:23:19 -707.992157 0.000009 BFGS: 296 16:23:20 -707.992157 0.000006 BFGS: 297 16:23:20 -707.992157 0.000003 BFGS: 298 16:23:21 -707.992157 0.000001 BFGS: 299 16:23:21 -707.992157 0.000001 BFGS: 300 16:23:22 -707.992157 0.000000 BFGS: 301 16:23:22 -707.992157 0.000000 BFGS: 302 16:23:23 -707.992157 0.000000 BFGS: 303 16:23:23 -707.992157 0.000000 BFGS: 304 16:23:24 -707.992157 0.000000 BFGS: 305 16:23:25 -707.992157 0.000000 BFGS: 306 16:23:25 -707.992157 0.000000 BFGS: 307 16:23:26 -707.992157 0.000000 BFGS: 308 16:23:26 -707.992157 0.000000 BFGS: 309 16:23:27 -707.992157 0.000000 BFGS: 310 16:23:27 -707.992157 0.000000 BFGS: 311 16:23:28 -707.992157 0.000000 BFGS: 312 16:23:28 -707.992157 0.000000 BFGS: 313 16:23:29 -707.992157 0.000000 BFGS: 314 16:23:29 -707.992157 0.000000 BFGS: 315 16:23:30 -707.992157 0.000000 BFGS: 316 16:23:30 -707.992157 0.000000 BFGS: 317 16:23:31 -707.992157 0.000000 BFGS: 318 16:23:31 -707.992157 0.000000 BFGS: 319 16:23:32 -707.992157 0.000000 BFGS: 320 16:23:32 -707.992157 0.000000 BFGS: 321 16:23:33 -707.992157 0.000000 BFGS: 322 16:23:33 -707.992157 0.000000 BFGS: 323 16:23:34 -707.992157 0.000000 BFGS: 324 16:23:34 -707.992157 0.000000 BFGS: 325 16:23:34 -707.992157 0.000000 BFGS: 326 16:23:34 -707.992157 0.000000 BFGS: 327 16:23:35 -707.992157 0.000000 BFGS: 328 16:23:35 -707.992157 0.000000 BFGS: 329 16:23:37 -707.992157 0.000000 BFGS: 330 16:23:37 -707.992157 0.000000 BFGS: 331 16:23:38 -707.992157 0.000000 BFGS: 332 16:23:38 -707.992157 0.000000 BFGS: 333 16:23:39 -707.992157 0.000000 BFGS: 334 16:23:39 -707.992157 0.000000 BFGS: 335 16:23:40 -707.992157 0.000000 BFGS: 336 16:23:40 -707.992157 0.000000 BFGS: 337 16:23:41 -707.992157 0.000000 BFGS: 338 16:23:41 -707.992157 0.000000 BFGS: 339 16:23:41 -707.992157 0.000000 BFGS: 340 16:23:42 -707.992157 0.000000 BFGS: 341 16:23:42 -707.992157 0.000000 BFGS: 342 16:23:42 -707.992157 0.000000 BFGS: 343 16:23:43 -707.992157 0.000000 BFGS: 344 16:23:43 -707.992157 0.000000 BFGS: 345 16:23:43 -707.992157 0.000000 BFGS: 346 16:23:44 -707.992157 0.000000 BFGS: 347 16:23:44 -707.992157 0.000000 BFGS: 348 16:23:44 -707.992157 0.000000 BFGS: 349 16:23:45 -707.992157 0.000000 BFGS: 350 16:23:45 -707.992157 0.000000 BFGS: 351 16:23:45 -707.992157 0.000000 BFGS: 352 16:23:46 -707.992157 0.000000 BFGS: 353 16:23:46 -707.992157 0.000000 BFGS: 354 16:23:47 -707.992157 0.000000 BFGS: 355 16:23:47 -707.992157 0.000000 BFGS: 356 16:23:47 -707.992157 0.000000 BFGS: 357 16:23:48 -707.992157 0.000000 BFGS: 358 16:23:48 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-707.992157 0.000000 BFGS: 434 16:24:06 -707.992157 0.000000 BFGS: 435 16:24:06 -707.992157 0.000000 BFGS: 436 16:24:06 -707.992157 0.000000 BFGS: 437 16:24:07 -707.992157 0.000000 BFGS: 438 16:24:07 -707.992157 0.000000 BFGS: 439 16:24:07 -707.992157 0.000000 BFGS: 440 16:24:07 -707.992157 0.000000 BFGS: 441 16:24:07 -707.992157 0.000000 BFGS: 442 16:24:07 -707.992157 0.000000 BFGS: 443 16:24:07 -707.992157 0.000000 BFGS: 444 16:24:08 -707.992157 0.000000 BFGS: 445 16:24:08 -707.992157 0.000000 BFGS: 446 16:24:08 -707.992157 0.000000 BFGS: 447 16:24:08 -707.992157 0.000000 BFGS: 448 16:24:08 -707.992157 0.000000 BFGS: 449 16:24:08 -707.992157 0.000000 BFGS: 450 16:24:08 -707.992157 0.000000 BFGS: 451 16:24:09 -707.992157 0.000000 BFGS: 452 16:24:09 -707.992157 0.000000 Minimization converged after 452 steps. Maximum force component: 9.500672883339712e-09 eV/Angstrom Maximum stress component: 4.7181028891085185e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', '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 = [[1.10496082e-18 4.95314306e-01 2.50000000e-01] [5.00000000e-01 9.95314306e-01 2.50000000e-01] [1.00000000e+00 5.04685694e-01 7.50000000e-01] [5.00000000e-01 4.68569379e-03 7.50000000e-01] [3.09192147e-01 9.63863616e-01 6.06258196e-01] [6.90807853e-01 9.63863616e-01 8.93741804e-01] [8.09192147e-01 4.63863616e-01 6.06258196e-01] [1.90807853e-01 4.63863616e-01 8.93741804e-01] [6.90807853e-01 3.61363837e-02 3.93741804e-01] [3.09192147e-01 3.61363837e-02 1.06258196e-01] [1.90807853e-01 5.36136384e-01 3.93741804e-01] [8.09192147e-01 5.36136384e-01 1.06258196e-01] [1.47211851e-01 6.80795624e-02 7.98754144e-01] [8.52788149e-01 6.80795624e-02 7.01245856e-01] [6.47211851e-01 5.68079562e-01 7.98754144e-01] [3.52788149e-01 5.68079562e-01 7.01245856e-01] [8.52788149e-01 9.31920438e-01 2.01245856e-01] [1.47211851e-01 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2.85674563e-01 8.80847928e-01] [3.30480212e-01 2.14325437e-01 3.80847928e-01] [6.69519788e-01 2.14325437e-01 1.19152072e-01] [8.30480212e-01 7.14325437e-01 3.80847928e-01] [1.69519788e-01 7.14325437e-01 1.19152072e-01] [6.31315097e-01 9.09829655e-01 7.33830336e-01] [3.68684903e-01 9.09829655e-01 7.66169664e-01] [1.31315097e-01 4.09829655e-01 7.33830336e-01] [8.68684903e-01 4.09829655e-01 7.66169664e-01] [3.68684903e-01 9.01703447e-02 2.66169664e-01] [6.31315097e-01 9.01703447e-02 2.33830336e-01] [8.68684903e-01 5.90170345e-01 2.66169664e-01] [1.31315097e-01 5.90170345e-01 2.33830336e-01] [6.39315093e-01 4.16537472e-02 6.02739491e-01] [3.60684907e-01 4.16537472e-02 8.97260509e-01] [1.39315093e-01 5.41653747e-01 6.02739491e-01] [8.60684907e-01 5.41653747e-01 8.97260509e-01] [3.60684907e-01 9.58346253e-01 3.97260509e-01] [6.39315093e-01 9.58346253e-01 1.02739491e-01] [8.60684907e-01 4.58346253e-01 3.97260509e-01] [1.39315093e-01 4.58346253e-01 1.02739491e-01]] cellpar = Cell([[25.094509810193887, 9.400385729068133e-20, -0.024930898774372826], [5.476406573847374e-20, 14.87269053788723, 8.772150275284692e-19], [0.7259970184934466, 5.699552217202874e-19, 9.69686746578857]]) forces = [[ 1.24421549e-30 3.37900988e-10 1.99299397e-29] [ 1.24421549e-30 3.37900988e-10 1.99299397e-29] [-9.57860157e-31 -3.37900988e-10 -1.61051998e-29] [-2.99190140e-32 -3.37900988e-10 -1.61061217e-29] [ 7.37007700e-10 4.41489406e-09 3.76238384e-09] [-7.37007700e-10 4.41489406e-09 -3.76238384e-09] [ 7.37007700e-10 4.41489406e-09 3.76238384e-09] [-7.37007700e-10 4.41489406e-09 -3.76238384e-09] [-7.37007700e-10 -4.41489406e-09 -3.76238384e-09] [ 7.37007700e-10 -4.41489406e-09 3.76238384e-09] [-7.37007700e-10 -4.41489406e-09 -3.76238384e-09] [ 7.37007700e-10 -4.41489406e-09 3.76238384e-09] [ 3.09927297e-09 -6.71606219e-09 -8.33763771e-10] [-3.09927297e-09 -6.71606219e-09 8.33763771e-10] [ 3.09927297e-09 -6.71606219e-09 -8.33763771e-10] [-3.09927297e-09 -6.71606219e-09 8.33763771e-10] [-3.09927297e-09 6.71606219e-09 8.33763771e-10] [ 3.09927297e-09 6.71606219e-09 -8.33763771e-10] [-3.09927297e-09 6.71606219e-09 8.33763771e-10] [ 3.09927297e-09 6.71606219e-09 -8.33763771e-10] [ 1.34842140e-09 -1.21862925e-09 -2.64555032e-09] [-1.34842140e-09 -1.21862925e-09 2.64555032e-09] [ 1.34842140e-09 -1.21862925e-09 -2.64555032e-09] [-1.34842140e-09 -1.21862925e-09 2.64555032e-09] [-1.34842140e-09 1.21862925e-09 2.64555032e-09] [ 1.34842140e-09 1.21862925e-09 -2.64555032e-09] [-1.34842140e-09 1.21862925e-09 2.64555032e-09] [ 1.34842140e-09 1.21862925e-09 -2.64555032e-09] [-7.11219389e-10 9.65090585e-10 4.16475204e-10] [ 7.11219389e-10 9.65090585e-10 -4.16475204e-10] [-7.11219389e-10 9.65090585e-10 4.16475204e-10] [ 7.11219389e-10 9.65090585e-10 -4.16475204e-10] [ 7.11219389e-10 -9.65090585e-10 -4.16475204e-10] [-7.11219389e-10 -9.65090585e-10 4.16475204e-10] [ 7.11219389e-10 -9.65090585e-10 -4.16475204e-10] [-7.11219389e-10 -9.65090585e-10 4.16475204e-10] [-1.44098871e-09 -1.62783453e-09 1.29020097e-09] [ 1.44098871e-09 -1.62783453e-09 -1.29020097e-09] [-1.44098871e-09 -1.62783453e-09 1.29020097e-09] [ 1.44098871e-09 -1.62783453e-09 -1.29020097e-09] [ 1.44098871e-09 1.62783453e-09 -1.29020097e-09] [-1.44098871e-09 1.62783453e-09 1.29020097e-09] [ 1.44098871e-09 1.62783453e-09 -1.29020097e-09] [-1.44098871e-09 1.62783453e-09 1.29020097e-09] [-2.82183743e-10 -2.92896550e-09 -3.16944588e-09] [ 2.82183743e-10 -2.92896550e-09 3.16944588e-09] [-2.82183743e-10 -2.92896550e-09 -3.16944588e-09] [ 2.82183743e-10 -2.92896550e-09 3.16944588e-09] [ 2.82183743e-10 2.92896550e-09 3.16944588e-09] [-2.82183743e-10 2.92896550e-09 -3.16944588e-09] [ 2.82183743e-10 2.92896550e-09 3.16944588e-09] [-2.82183743e-10 2.92896550e-09 -3.16944588e-09] [ 1.36849307e-09 5.17679412e-09 -3.58235812e-10] [-1.36849307e-09 5.17679412e-09 3.58235812e-10] [ 1.36849307e-09 5.17679412e-09 -3.58235812e-10] [-1.36849307e-09 5.17679412e-09 3.58235812e-10] [-1.36849307e-09 -5.17679412e-09 3.58235812e-10] [ 1.36849307e-09 -5.17679412e-09 -3.58235812e-10] [-1.36849307e-09 -5.17679412e-09 3.58235812e-10] [ 1.36849307e-09 -5.17679412e-09 -3.58235812e-10] [ 1.25229965e-09 3.25671290e-09 3.39126006e-09] [-1.25229965e-09 3.25671290e-09 -3.39126006e-09] [ 1.25229965e-09 3.25671290e-09 3.39126006e-09] [-1.25229965e-09 3.25671290e-09 -3.39126006e-09] [-1.25229965e-09 -3.25671290e-09 -3.39126006e-09] [ 1.25229965e-09 -3.25671290e-09 3.39126006e-09] [-1.25229965e-09 -3.25671290e-09 -3.39126006e-09] [ 1.25229965e-09 -3.25671290e-09 3.39126006e-09] [ 2.21944786e-09 1.89473272e-09 -1.22957598e-09] [-2.21944786e-09 1.89473272e-09 1.22957598e-09] [ 2.21944786e-09 1.89473272e-09 -1.22957598e-09] [-2.21944786e-09 1.89473272e-09 1.22957598e-09] [-2.21944786e-09 -1.89473272e-09 1.22957598e-09] [ 2.21944786e-09 -1.89473272e-09 -1.22957598e-09] [-2.21944786e-09 -1.89473272e-09 1.22957598e-09] [ 2.21944786e-09 -1.89473272e-09 -1.22957598e-09] [-1.83660951e-09 3.08869190e-09 1.73365537e-09] [ 1.83660951e-09 3.08869190e-09 -1.73365537e-09] [-1.83660951e-09 3.08869190e-09 1.73365537e-09] [ 1.83660951e-09 3.08869190e-09 -1.73365537e-09] [ 1.83660951e-09 -3.08869190e-09 -1.73365537e-09] [-1.83660951e-09 -3.08869190e-09 1.73365537e-09] [ 1.83660951e-09 -3.08869190e-09 -1.73365537e-09] [-1.83660951e-09 -3.08869190e-09 1.73365537e-09] [-1.05765729e-09 -1.92019249e-09 -4.09477195e-09] [ 1.05765729e-09 -1.92019249e-09 4.09477195e-09] [-1.05765729e-09 -1.92019249e-09 -4.09477195e-09] [ 1.05765729e-09 -1.92019249e-09 4.09477195e-09] [ 1.05765729e-09 1.92019249e-09 4.09477195e-09] [-1.05765729e-09 1.92019249e-09 -4.09477195e-09] [ 1.05765729e-09 1.92019249e-09 4.09477195e-09] [-1.05765729e-09 1.92019249e-09 -4.09477195e-09] [ 4.28694591e-10 5.98681302e-10 1.04833429e-10] [-4.28694591e-10 5.98681302e-10 -1.04833429e-10] [ 4.28694591e-10 5.98681302e-10 1.04833429e-10] [-4.28694591e-10 5.98681302e-10 -1.04833429e-10] [-4.28694591e-10 -5.98681302e-10 -1.04833429e-10] [ 4.28694591e-10 -5.98681302e-10 1.04833429e-10] [-4.28694591e-10 -5.98681302e-10 -1.04833429e-10] [ 4.28694591e-10 -5.98681302e-10 1.04833429e-10] [ 8.23593423e-10 -2.64615396e-09 -7.70217758e-10] [-8.23593423e-10 -2.64615396e-09 7.70217758e-10] [ 8.23593423e-10 -2.64615396e-09 -7.70217758e-10] [-8.23593423e-10 -2.64615396e-09 7.70217758e-10] [-8.23593423e-10 2.64615396e-09 7.70217758e-10] [ 8.23593423e-10 2.64615396e-09 -7.70217758e-10] [-8.23593423e-10 2.64615396e-09 7.70217758e-10] [ 8.23593423e-10 2.64615396e-09 -7.70217758e-10] [ 1.07761230e-09 1.36722039e-09 -1.72019818e-09] [-1.07761230e-09 1.36722039e-09 1.72019818e-09] [ 1.07761230e-09 1.36722039e-09 -1.72019818e-09] [-1.07761230e-09 1.36722039e-09 1.72019818e-09] [-1.07761230e-09 -1.36722039e-09 1.72019818e-09] [ 1.07761230e-09 -1.36722039e-09 -1.72019818e-09] [-1.07761230e-09 -1.36722039e-09 1.72019818e-09] [ 1.07761230e-09 -1.36722039e-09 -1.72019818e-09] [-7.75984228e-10 -9.50067288e-09 3.31678955e-09] [ 7.75984228e-10 -9.50067288e-09 -3.31678955e-09] [-7.75984228e-10 -9.50067288e-09 3.31678955e-09] [ 7.75984228e-10 -9.50067288e-09 -3.31678955e-09] [ 7.75984228e-10 9.50067288e-09 -3.31678955e-09] [-7.75984228e-10 9.50067288e-09 3.31678955e-09] [ 7.75984228e-10 9.50067288e-09 -3.31678955e-09] [-7.75984228e-10 9.50067288e-09 3.31678955e-09] [-1.18070626e-09 1.42581611e-10 -1.71310019e-09] [ 1.18070626e-09 1.42581611e-10 1.71310019e-09] [-1.18070626e-09 1.42581611e-10 -1.71310019e-09] [ 1.18070626e-09 1.42581611e-10 1.71310019e-09] [ 1.18070626e-09 -1.42581611e-10 1.71310019e-09] [-1.18070626e-09 -1.42581611e-10 -1.71310019e-09] [ 1.18070626e-09 -1.42581611e-10 1.71310019e-09] [-1.18070626e-09 -1.42581611e-10 -1.71310019e-09] [-4.99369567e-09 -1.24081763e-09 7.63039770e-10] [ 4.99369567e-09 -1.24081763e-09 -7.63039770e-10] [-4.99369567e-09 -1.24081763e-09 7.63039770e-10] [ 4.99369567e-09 -1.24081763e-09 -7.63039770e-10] [ 4.99369567e-09 1.24081763e-09 -7.63039770e-10] [-4.99369567e-09 1.24081763e-09 7.63039770e-10] [ 4.99369567e-09 1.24081763e-09 -7.63039770e-10] [-4.99369567e-09 1.24081763e-09 7.63039770e-10] [-2.08469217e-09 -3.23941287e-09 1.26842417e-09] [ 2.08469217e-09 -3.23941287e-09 -1.26842417e-09] [-2.08469217e-09 -3.23941287e-09 1.26842417e-09] [ 2.08469217e-09 -3.23941287e-09 -1.26842417e-09] [ 2.08469217e-09 3.23941287e-09 -1.26842417e-09] [-2.08469217e-09 3.23941287e-09 1.26842417e-09] [ 2.08469217e-09 3.23941287e-09 -1.26842417e-09] [-2.08469217e-09 3.23941287e-09 1.26842417e-09] [-2.00238169e-09 3.24255347e-09 -1.27160787e-09] [ 2.00238169e-09 3.24255347e-09 1.27160787e-09] [-2.00238169e-09 3.24255347e-09 -1.27160787e-09] [ 2.00238169e-09 3.24255347e-09 1.27160787e-09] [ 2.00238169e-09 -3.24255347e-09 1.27160787e-09] [-2.00238169e-09 -3.24255347e-09 -1.27160787e-09] [ 2.00238169e-09 -3.24255347e-09 1.27160787e-09] [-2.00238169e-09 -3.24255347e-09 -1.27160787e-09] [ 2.66646207e-09 2.58362705e-09 1.34220168e-10] [-2.66646207e-09 2.58362705e-09 -1.34220168e-10] [ 2.66646207e-09 2.58362705e-09 1.34220168e-10] [-2.66646207e-09 2.58362705e-09 -1.34220168e-10] [-2.66646207e-09 -2.58362705e-09 -1.34220168e-10] [ 2.66646207e-09 -2.58362705e-09 1.34220168e-10] [-2.66646207e-09 -2.58362705e-09 -1.34220168e-10] [ 2.66646207e-09 -2.58362705e-09 1.34220168e-10]] stress = [-5.96233602e-12 -1.28921858e-11 -4.71810289e-11 7.13817808e-32 -1.89995139e-11 5.60881223e-33] energy per atom = -4.317025349523756 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0