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 09:36:17 -705.220869 0.491884 BFGS: 1 09:36:18 -705.293259 0.494796 BFGS: 2 09:36:18 -705.492354 0.504160 BFGS: 3 09:36:18 -705.533756 0.502055 BFGS: 4 09:36:19 -705.644315 0.501942 BFGS: 5 09:36:19 -705.733915 0.500801 BFGS: 6 09:36:20 -705.804927 0.496994 BFGS: 7 09:36:22 -705.862243 0.489346 BFGS: 8 09:36:24 -705.913467 0.480145 BFGS: 9 09:36:26 -705.964219 0.469438 BFGS: 10 09:36:28 -706.016422 0.459437 BFGS: 11 09:36:29 -706.070862 0.448100 BFGS: 12 09:36:30 -706.127060 0.436831 BFGS: 13 09:36:31 -706.184379 0.425170 BFGS: 14 09:36:32 -706.241968 0.413785 BFGS: 15 09:36:34 -706.300400 0.406437 BFGS: 16 09:36:36 -706.357557 0.400088 BFGS: 17 09:36:39 -706.413159 0.393434 BFGS: 18 09:36:40 -706.466863 0.385333 BFGS: 19 09:36:40 -706.518406 0.378157 BFGS: 20 09:36:41 -706.567966 0.370660 BFGS: 21 09:36:43 -706.615423 0.362851 BFGS: 22 09:36:44 -706.660812 0.354898 BFGS: 23 09:36:46 -706.704226 0.346605 BFGS: 24 09:36:47 -706.745887 0.337108 BFGS: 25 09:36:48 -706.784679 0.328754 BFGS: 26 09:36:49 -706.822284 0.320880 BFGS: 27 09:36:50 -706.858716 0.312142 BFGS: 28 09:36:51 -706.894076 0.303982 BFGS: 29 09:36:53 -706.928442 0.296550 BFGS: 30 09:36:54 -706.962044 0.289420 BFGS: 31 09:36:55 -706.994432 0.281991 BFGS: 32 09:36:56 -707.026343 0.274389 BFGS: 33 09:36:57 -707.057848 0.266788 BFGS: 34 09:36:58 -707.089012 0.259163 BFGS: 35 09:36:59 -707.119740 0.251439 BFGS: 36 09:37:00 -707.150283 0.243641 BFGS: 37 09:37:01 -707.180703 0.235829 BFGS: 38 09:37:02 -707.211009 0.229967 BFGS: 39 09:37:03 -707.241222 0.235676 BFGS: 40 09:37:04 -707.271401 0.240746 BFGS: 41 09:37:06 -707.300937 0.244585 BFGS: 42 09:37:07 -707.330463 0.247693 BFGS: 43 09:37:08 -707.359958 0.250156 BFGS: 44 09:37:09 -707.389633 0.251761 BFGS: 45 09:37:11 -707.419462 0.252800 BFGS: 46 09:37:12 -707.449182 0.253016 BFGS: 47 09:37:13 -707.478864 0.252482 BFGS: 48 09:37:15 -707.508450 0.251157 BFGS: 49 09:37:16 -707.537910 0.249029 BFGS: 50 09:37:17 -707.567209 0.246105 BFGS: 51 09:37:19 -707.596297 0.242319 BFGS: 52 09:37:20 -707.625106 0.237645 BFGS: 53 09:37:21 -707.653593 0.232013 BFGS: 54 09:37:22 -707.681641 0.225609 BFGS: 55 09:37:23 -707.709250 0.218193 BFGS: 56 09:37:24 -707.736310 0.209683 BFGS: 57 09:37:25 -707.762348 0.199705 BFGS: 58 09:37:27 -707.787834 0.188558 BFGS: 59 09:37:28 -707.812576 0.176204 BFGS: 60 09:37:29 -707.836336 0.162213 BFGS: 61 09:37:30 -707.858914 0.146300 BFGS: 62 09:37:31 -707.880124 0.128421 BFGS: 63 09:37:32 -707.899493 0.108077 BFGS: 64 09:37:33 -707.916558 0.084132 BFGS: 65 09:37:34 -707.930654 0.055828 BFGS: 66 09:37:36 -707.938980 0.045632 BFGS: 67 09:37:37 -707.942821 0.040043 BFGS: 68 09:37:37 -707.949624 0.030692 BFGS: 69 09:37:38 -707.953779 0.030746 BFGS: 70 09:37:39 -707.956564 0.029959 BFGS: 71 09:37:40 -707.958227 0.026777 BFGS: 72 09:37:43 -707.960077 0.027720 BFGS: 73 09:37:44 -707.963758 0.028122 BFGS: 74 09:37:45 -707.967732 0.037562 BFGS: 75 09:37:46 -707.970804 0.040413 BFGS: 76 09:37:48 -707.972776 0.032237 BFGS: 77 09:37:49 -707.973961 0.023238 BFGS: 78 09:37:50 -707.975312 0.021085 BFGS: 79 09:37:52 -707.976551 0.025510 BFGS: 80 09:37:53 -707.977506 0.046767 BFGS: 81 09:37:54 -707.978702 0.042560 BFGS: 82 09:37:55 -707.979766 0.026757 BFGS: 83 09:37:55 -707.981364 0.026158 BFGS: 84 09:37:56 -707.982373 0.024907 BFGS: 85 09:37:57 -707.983128 0.022071 BFGS: 86 09:37:58 -707.983540 0.016592 BFGS: 87 09:37:59 -707.984135 0.011377 BFGS: 88 09:38:00 -707.984362 0.012266 BFGS: 89 09:38:02 -707.984727 0.014241 BFGS: 90 09:38:03 -707.985120 0.016037 BFGS: 91 09:38:04 -707.985656 0.014852 BFGS: 92 09:38:05 -707.986077 0.011572 BFGS: 93 09:38:06 -707.986355 0.013669 BFGS: 94 09:38:07 -707.986550 0.011256 BFGS: 95 09:38:07 -707.986725 0.010847 BFGS: 96 09:38:08 -707.986855 0.010337 BFGS: 97 09:38:09 -707.986943 0.009854 BFGS: 98 09:38:09 -707.987018 0.009979 BFGS: 99 09:38:10 -707.987103 0.009738 BFGS: 100 09:38:11 -707.987188 0.009261 BFGS: 101 09:38:13 -707.987264 0.009328 BFGS: 102 09:38:14 -707.987339 0.009599 BFGS: 103 09:38:14 -707.987425 0.009845 BFGS: 104 09:38:15 -707.987513 0.009922 BFGS: 105 09:38:15 -707.987583 0.009772 BFGS: 106 09:38:16 -707.987638 0.010116 BFGS: 107 09:38:17 -707.987697 0.010354 BFGS: 108 09:38:17 -707.987767 0.010405 BFGS: 109 09:38:18 -707.987832 0.010239 BFGS: 110 09:38:19 -707.987876 0.010002 BFGS: 111 09:38:20 -707.987909 0.009830 BFGS: 112 09:38:21 -707.987950 0.009725 BFGS: 113 09:38:21 -707.988007 0.009718 BFGS: 114 09:38:22 -707.988073 0.009823 BFGS: 115 09:38:23 -707.988140 0.009977 BFGS: 116 09:38:23 -707.988209 0.010074 BFGS: 117 09:38:24 -707.988283 0.010024 BFGS: 118 09:38:24 -707.988352 0.009782 BFGS: 119 09:38:24 -707.988409 0.009429 BFGS: 120 09:38:25 -707.988457 0.009084 BFGS: 121 09:38:25 -707.988508 0.008777 BFGS: 122 09:38:25 -707.988570 0.008801 BFGS: 123 09:38:25 -707.988651 0.008840 BFGS: 124 09:38:26 -707.988766 0.010732 BFGS: 125 09:38:27 -707.988936 0.011279 BFGS: 126 09:38:28 -707.989165 0.008473 BFGS: 127 09:38:29 -707.989400 0.008440 BFGS: 128 09:38:30 -707.989572 0.008252 BFGS: 129 09:38:30 -707.989689 0.007645 BFGS: 130 09:38:31 -707.989768 0.010698 BFGS: 131 09:38:31 -707.989626 0.011184 BFGS: 132 09:38:31 -707.989900 0.007150 BFGS: 133 09:38:31 -707.989972 0.005608 BFGS: 134 09:38:32 -707.990037 0.009134 BFGS: 135 09:38:32 -707.990146 0.008801 BFGS: 136 09:38:33 -707.990295 0.007817 BFGS: 137 09:38:33 -707.990422 0.007727 BFGS: 138 09:38:34 -707.990941 0.008606 BFGS: 139 09:38:35 -707.991057 0.008822 BFGS: 140 09:38:35 -707.991217 0.007493 BFGS: 141 09:38:36 -707.991246 0.008942 BFGS: 142 09:38:37 -707.991311 0.008488 BFGS: 143 09:38:37 -707.991339 0.004767 BFGS: 144 09:38:38 -707.991381 0.003917 BFGS: 145 09:38:39 -707.991416 0.009801 BFGS: 146 09:38:40 -707.991490 0.009387 BFGS: 147 09:38:40 -707.991502 0.008097 BFGS: 148 09:38:41 -707.991615 0.005623 BFGS: 149 09:38:41 -707.991705 0.004172 BFGS: 150 09:38:41 -707.991741 0.004482 BFGS: 151 09:38:42 -707.991807 0.003985 BFGS: 152 09:38:42 -707.991828 0.003157 BFGS: 153 09:38:43 -707.991843 0.002985 BFGS: 154 09:38:43 -707.991859 0.002898 BFGS: 155 09:38:44 -707.991884 0.003024 BFGS: 156 09:38:45 -707.991915 0.004028 BFGS: 157 09:38:46 -707.991946 0.004404 BFGS: 158 09:38:47 -707.991973 0.004004 BFGS: 159 09:38:47 -707.991995 0.002874 BFGS: 160 09:38:48 -707.992008 0.001927 BFGS: 161 09:38:48 -707.992015 0.001651 BFGS: 162 09:38:49 -707.992018 0.001378 BFGS: 163 09:38:50 -707.992022 0.001377 BFGS: 164 09:38:50 -707.992025 0.001362 BFGS: 165 09:38:51 -707.992029 0.001594 BFGS: 166 09:38:51 -707.992033 0.001684 BFGS: 167 09:38:52 -707.992037 0.001659 BFGS: 168 09:38:53 -707.992040 0.001262 BFGS: 169 09:38:53 -707.992042 0.001303 BFGS: 170 09:38:54 -707.992043 0.001356 BFGS: 171 09:38:55 -707.992044 0.001405 BFGS: 172 09:38:57 -707.992045 0.001455 BFGS: 173 09:38:58 -707.992047 0.001497 BFGS: 174 09:38:58 -707.992048 0.001517 BFGS: 175 09:39:00 -707.992050 0.001506 BFGS: 176 09:39:00 -707.992051 0.001474 BFGS: 177 09:39:01 -707.992053 0.001442 BFGS: 178 09:39:01 -707.992055 0.001427 BFGS: 179 09:39:02 -707.992057 0.001447 BFGS: 180 09:39:03 -707.992059 0.001494 BFGS: 181 09:39:04 -707.992061 0.001540 BFGS: 182 09:39:05 -707.992062 0.001563 BFGS: 183 09:39:06 -707.992063 0.001563 BFGS: 184 09:39:07 -707.992064 0.001540 BFGS: 185 09:39:08 -707.992065 0.001500 BFGS: 186 09:39:09 -707.992066 0.001464 BFGS: 187 09:39:10 -707.992067 0.001448 BFGS: 188 09:39:11 -707.992068 0.001454 BFGS: 189 09:39:12 -707.992069 0.001481 BFGS: 190 09:39:13 -707.992071 0.001517 BFGS: 191 09:39:13 -707.992073 0.001540 BFGS: 192 09:39:13 -707.992074 0.001533 BFGS: 193 09:39:14 -707.992075 0.001501 BFGS: 194 09:39:14 -707.992076 0.001456 BFGS: 195 09:39:15 -707.992077 0.001415 BFGS: 196 09:39:16 -707.992077 0.001389 BFGS: 197 09:39:16 -707.992078 0.001377 BFGS: 198 09:39:17 -707.992079 0.001376 BFGS: 199 09:39:17 -707.992081 0.001377 BFGS: 200 09:39:18 -707.992084 0.001486 BFGS: 201 09:39:19 -707.992089 0.001755 BFGS: 202 09:39:20 -707.992095 0.002289 BFGS: 203 09:39:20 -707.992101 0.002048 BFGS: 204 09:39:21 -707.992105 0.001075 BFGS: 205 09:39:22 -707.992108 0.000879 BFGS: 206 09:39:22 -707.992110 0.000838 BFGS: 207 09:39:23 -707.992111 0.001080 BFGS: 208 09:39:24 -707.992113 0.001241 BFGS: 209 09:39:24 -707.992115 0.001239 BFGS: 210 09:39:25 -707.992119 0.001386 BFGS: 211 09:39:26 -707.992123 0.001584 BFGS: 212 09:39:26 -707.992128 0.001528 BFGS: 213 09:39:27 -707.992132 0.001173 BFGS: 214 09:39:28 -707.992135 0.000803 BFGS: 215 09:39:28 -707.992136 0.000700 BFGS: 216 09:39:28 -707.992137 0.000655 BFGS: 217 09:39:29 -707.992138 0.000762 BFGS: 218 09:39:30 -707.992140 0.000918 BFGS: 219 09:39:30 -707.992142 0.001124 BFGS: 220 09:39:31 -707.992144 0.001127 BFGS: 221 09:39:32 -707.992145 0.000736 BFGS: 222 09:39:32 -707.992147 0.000724 BFGS: 223 09:39:33 -707.992148 0.000536 BFGS: 224 09:39:33 -707.992149 0.000607 BFGS: 225 09:39:34 -707.992149 0.000488 BFGS: 226 09:39:34 -707.992149 0.000423 BFGS: 227 09:39:35 -707.992150 0.000415 BFGS: 228 09:39:35 -707.992151 0.000579 BFGS: 229 09:39:35 -707.992151 0.000865 BFGS: 230 09:39:36 -707.992153 0.000979 BFGS: 231 09:39:36 -707.992154 0.000822 BFGS: 232 09:39:37 -707.992155 0.000459 BFGS: 233 09:39:37 -707.992155 0.000321 BFGS: 234 09:39:37 -707.992155 0.000204 BFGS: 235 09:39:38 -707.992155 0.000201 BFGS: 236 09:39:39 -707.992155 0.000198 BFGS: 237 09:39:39 -707.992155 0.000198 BFGS: 238 09:39:40 -707.992156 0.000196 BFGS: 239 09:39:41 -707.992156 0.000193 BFGS: 240 09:39:42 -707.992156 0.000191 BFGS: 241 09:39:43 -707.992156 0.000192 BFGS: 242 09:39:45 -707.992156 0.000194 BFGS: 243 09:39:46 -707.992156 0.000196 BFGS: 244 09:39:47 -707.992156 0.000198 BFGS: 245 09:39:48 -707.992156 0.000198 BFGS: 246 09:39:49 -707.992156 0.000197 BFGS: 247 09:39:50 -707.992156 0.000194 BFGS: 248 09:39:50 -707.992156 0.000192 BFGS: 249 09:39:50 -707.992156 0.000188 BFGS: 250 09:39:50 -707.992156 0.000186 BFGS: 251 09:39:51 -707.992156 0.000186 BFGS: 252 09:39:51 -707.992156 0.000186 BFGS: 253 09:39:51 -707.992156 0.000186 BFGS: 254 09:39:51 -707.992156 0.000185 BFGS: 255 09:39:52 -707.992156 0.000182 BFGS: 256 09:39:52 -707.992156 0.000179 BFGS: 257 09:39:53 -707.992156 0.000174 BFGS: 258 09:39:53 -707.992156 0.000192 BFGS: 259 09:39:53 -707.992156 0.000255 BFGS: 260 09:39:54 -707.992156 0.000273 BFGS: 261 09:39:54 -707.992156 0.000216 BFGS: 262 09:39:55 -707.992156 0.000153 BFGS: 263 09:39:55 -707.992156 0.000137 BFGS: 264 09:39:55 -707.992156 0.000140 BFGS: 265 09:39:56 -707.992157 0.000151 BFGS: 266 09:39:56 -707.992157 0.000233 BFGS: 267 09:39:57 -707.992157 0.000291 BFGS: 268 09:39:57 -707.992157 0.000289 BFGS: 269 09:39:58 -707.992157 0.000220 BFGS: 270 09:39:59 -707.992157 0.000137 BFGS: 271 09:39:59 -707.992157 0.000087 BFGS: 272 09:40:00 -707.992157 0.000070 BFGS: 273 09:40:01 -707.992157 0.000064 BFGS: 274 09:40:02 -707.992157 0.000088 BFGS: 275 09:40:04 -707.992157 0.000134 BFGS: 276 09:40:05 -707.992157 0.000150 BFGS: 277 09:40:06 -707.992157 0.000122 BFGS: 278 09:40:07 -707.992157 0.000064 BFGS: 279 09:40:08 -707.992157 0.000031 BFGS: 280 09:40:09 -707.992157 0.000027 BFGS: 281 09:40:10 -707.992157 0.000024 BFGS: 282 09:40:10 -707.992157 0.000022 BFGS: 283 09:40:11 -707.992157 0.000028 BFGS: 284 09:40:12 -707.992157 0.000044 BFGS: 285 09:40:13 -707.992157 0.000057 BFGS: 286 09:40:13 -707.992157 0.000051 BFGS: 287 09:40:14 -707.992157 0.000027 BFGS: 288 09:40:14 -707.992157 0.000012 BFGS: 289 09:40:15 -707.992157 0.000007 BFGS: 290 09:40:15 -707.992157 0.000005 BFGS: 291 09:40:16 -707.992157 0.000005 BFGS: 292 09:40:16 -707.992157 0.000005 BFGS: 293 09:40:17 -707.992157 0.000008 BFGS: 294 09:40:17 -707.992157 0.000011 BFGS: 295 09:40:18 -707.992157 0.000009 BFGS: 296 09:40:19 -707.992157 0.000006 BFGS: 297 09:40:19 -707.992157 0.000003 BFGS: 298 09:40:20 -707.992157 0.000001 BFGS: 299 09:40:21 -707.992157 0.000001 BFGS: 300 09:40:21 -707.992157 0.000000 BFGS: 301 09:40:22 -707.992157 0.000000 BFGS: 302 09:40:23 -707.992157 0.000000 BFGS: 303 09:40:23 -707.992157 0.000000 BFGS: 304 09:40:24 -707.992157 0.000000 BFGS: 305 09:40:24 -707.992157 0.000000 BFGS: 306 09:40:25 -707.992157 0.000000 BFGS: 307 09:40:26 -707.992157 0.000000 BFGS: 308 09:40:26 -707.992157 0.000000 BFGS: 309 09:40:27 -707.992157 0.000000 BFGS: 310 09:40:27 -707.992157 0.000000 BFGS: 311 09:40:27 -707.992157 0.000000 BFGS: 312 09:40:27 -707.992157 0.000000 BFGS: 313 09:40:27 -707.992157 0.000000 BFGS: 314 09:40:28 -707.992157 0.000000 BFGS: 315 09:40:28 -707.992157 0.000000 BFGS: 316 09:40:28 -707.992157 0.000000 BFGS: 317 09:40:28 -707.992157 0.000000 BFGS: 318 09:40:28 -707.992157 0.000000 BFGS: 319 09:40:28 -707.992157 0.000000 BFGS: 320 09:40:29 -707.992157 0.000000 BFGS: 321 09:40:29 -707.992157 0.000000 BFGS: 322 09:40:29 -707.992157 0.000000 BFGS: 323 09:40:29 -707.992157 0.000000 BFGS: 324 09:40:29 -707.992157 0.000000 BFGS: 325 09:40:30 -707.992157 0.000000 BFGS: 326 09:40:30 -707.992157 0.000000 BFGS: 327 09:40:30 -707.992157 0.000000 BFGS: 328 09:40:30 -707.992157 0.000000 BFGS: 329 09:40:31 -707.992157 0.000000 BFGS: 330 09:40:31 -707.992157 0.000000 BFGS: 331 09:40:32 -707.992157 0.000000 BFGS: 332 09:40:32 -707.992157 0.000000 BFGS: 333 09:40:33 -707.992157 0.000000 BFGS: 334 09:40:34 -707.992157 0.000000 BFGS: 335 09:40:35 -707.992157 0.000000 BFGS: 336 09:40:35 -707.992157 0.000000 BFGS: 337 09:40:36 -707.992157 0.000000 BFGS: 338 09:40:37 -707.992157 0.000000 BFGS: 339 09:40:37 -707.992157 0.000000 BFGS: 340 09:40:38 -707.992157 0.000000 BFGS: 341 09:40:39 -707.992157 0.000000 BFGS: 342 09:40:39 -707.992157 0.000000 BFGS: 343 09:40:40 -707.992157 0.000000 BFGS: 344 09:40:41 -707.992157 0.000000 BFGS: 345 09:40:41 -707.992157 0.000000 BFGS: 346 09:40:42 -707.992157 0.000000 BFGS: 347 09:40:42 -707.992157 0.000000 BFGS: 348 09:40:43 -707.992157 0.000000 BFGS: 349 09:40:43 -707.992157 0.000000 BFGS: 350 09:40:43 -707.992157 0.000000 BFGS: 351 09:40:44 -707.992157 0.000000 BFGS: 352 09:40:44 -707.992157 0.000000 BFGS: 353 09:40:45 -707.992157 0.000000 BFGS: 354 09:40:46 -707.992157 0.000000 BFGS: 355 09:40:46 -707.992157 0.000000 BFGS: 356 09:40:47 -707.992157 0.000000 BFGS: 357 09:40:47 -707.992157 0.000000 BFGS: 358 09:40:48 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-707.992157 0.000000 BFGS: 434 09:41:18 -707.992157 0.000000 BFGS: 435 09:41:18 -707.992157 0.000000 BFGS: 436 09:41:18 -707.992157 0.000000 BFGS: 437 09:41:19 -707.992157 0.000000 BFGS: 438 09:41:19 -707.992157 0.000000 BFGS: 439 09:41:20 -707.992157 0.000000 BFGS: 440 09:41:20 -707.992157 0.000000 BFGS: 441 09:41:21 -707.992157 0.000000 BFGS: 442 09:41:21 -707.992157 0.000000 BFGS: 443 09:41:22 -707.992157 0.000000 BFGS: 444 09:41:22 -707.992157 0.000000 BFGS: 445 09:41:23 -707.992157 0.000000 BFGS: 446 09:41:23 -707.992157 0.000000 BFGS: 447 09:41:24 -707.992157 0.000000 BFGS: 448 09:41:25 -707.992157 0.000000 BFGS: 449 09:41:25 -707.992157 0.000000 BFGS: 450 09:41:25 -707.992157 0.000000 BFGS: 451 09:41:26 -707.992157 0.000000 BFGS: 452 09:41:26 -707.992157 0.000000 Minimization converged after 452 steps. Maximum force component: 9.500636953476034e-09 eV/Angstrom Maximum stress component: 4.718050484673001e-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 = [[5.08156987e-22 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([[25.094509810193898, -4.5793542809743896e-20, -0.024930898774501952], [-2.574516895023442e-20, 14.87269053788723, 7.160393616575982e-19], [0.725997018493497, 4.646310943056597e-19, 9.696867465788568]]) forces = [[-6.56396205e-31 3.37836550e-10 1.53088121e-29] [-5.84807372e-31 3.37836550e-10 1.62649971e-29] [-6.52447486e-31 -3.37836550e-10 -1.62637679e-29] [-1.88970234e-30 -3.37836550e-10 -1.62625387e-29] [ 7.36993412e-10 4.41483523e-09 3.76236947e-09] [-7.36993412e-10 4.41483523e-09 -3.76236947e-09] [ 7.36993412e-10 4.41483523e-09 3.76236947e-09] [-7.36993412e-10 4.41483523e-09 -3.76236947e-09] [-7.36993412e-10 -4.41483523e-09 -3.76236947e-09] [ 7.36993412e-10 -4.41483523e-09 3.76236947e-09] [-7.36993412e-10 -4.41483523e-09 -3.76236947e-09] [ 7.36993412e-10 -4.41483523e-09 3.76236947e-09] [ 3.09927096e-09 -6.71599869e-09 -8.33725457e-10] [-3.09927096e-09 -6.71599869e-09 8.33725457e-10] [ 3.09927096e-09 -6.71599869e-09 -8.33725457e-10] [-3.09927096e-09 -6.71599869e-09 8.33725457e-10] [-3.09927096e-09 6.71599869e-09 8.33725457e-10] [ 3.09927096e-09 6.71599869e-09 -8.33725457e-10] [-3.09927096e-09 6.71599869e-09 8.33725457e-10] [ 3.09927096e-09 6.71599869e-09 -8.33725457e-10] [ 1.34841445e-09 -1.21868926e-09 -2.64556776e-09] [-1.34841445e-09 -1.21868926e-09 2.64556776e-09] [ 1.34841445e-09 -1.21868926e-09 -2.64556776e-09] [-1.34841445e-09 -1.21868926e-09 2.64556776e-09] [-1.34841445e-09 1.21868926e-09 2.64556776e-09] [ 1.34841445e-09 1.21868926e-09 -2.64556776e-09] [-1.34841445e-09 1.21868926e-09 2.64556776e-09] [ 1.34841445e-09 1.21868926e-09 -2.64556776e-09] [-7.11204731e-10 9.65044818e-10 4.16455274e-10] [ 7.11204731e-10 9.65044818e-10 -4.16455274e-10] [-7.11204731e-10 9.65044818e-10 4.16455274e-10] [ 7.11204731e-10 9.65044818e-10 -4.16455274e-10] [ 7.11204731e-10 -9.65044818e-10 -4.16455274e-10] [-7.11204731e-10 -9.65044818e-10 4.16455274e-10] [ 7.11204731e-10 -9.65044818e-10 -4.16455274e-10] [-7.11204731e-10 -9.65044818e-10 4.16455274e-10] [-1.44099008e-09 -1.62782236e-09 1.29019548e-09] [ 1.44099008e-09 -1.62782236e-09 -1.29019548e-09] [-1.44099008e-09 -1.62782236e-09 1.29019548e-09] [ 1.44099008e-09 -1.62782236e-09 -1.29019548e-09] [ 1.44099008e-09 1.62782236e-09 -1.29019548e-09] [-1.44099008e-09 1.62782236e-09 1.29019548e-09] [ 1.44099008e-09 1.62782236e-09 -1.29019548e-09] [-1.44099008e-09 1.62782236e-09 1.29019548e-09] [-2.82180974e-10 -2.92895526e-09 -3.16945537e-09] [ 2.82180974e-10 -2.92895526e-09 3.16945537e-09] [-2.82180974e-10 -2.92895526e-09 -3.16945537e-09] [ 2.82180974e-10 -2.92895526e-09 3.16945537e-09] [ 2.82180974e-10 2.92895526e-09 3.16945537e-09] [-2.82180974e-10 2.92895526e-09 -3.16945537e-09] [ 2.82180974e-10 2.92895526e-09 3.16945537e-09] [-2.82180974e-10 2.92895526e-09 -3.16945537e-09] [ 1.36848660e-09 5.17679206e-09 -3.58189801e-10] [-1.36848660e-09 5.17679206e-09 3.58189801e-10] [ 1.36848660e-09 5.17679206e-09 -3.58189801e-10] [-1.36848660e-09 5.17679206e-09 3.58189801e-10] [-1.36848660e-09 -5.17679206e-09 3.58189801e-10] [ 1.36848660e-09 -5.17679206e-09 -3.58189801e-10] [-1.36848660e-09 -5.17679206e-09 3.58189801e-10] [ 1.36848660e-09 -5.17679206e-09 -3.58189801e-10] [ 1.25229170e-09 3.25668976e-09 3.39124891e-09] [-1.25229170e-09 3.25668976e-09 -3.39124891e-09] [ 1.25229170e-09 3.25668976e-09 3.39124891e-09] [-1.25229170e-09 3.25668976e-09 -3.39124891e-09] [-1.25229170e-09 -3.25668976e-09 -3.39124891e-09] [ 1.25229170e-09 -3.25668976e-09 3.39124891e-09] [-1.25229170e-09 -3.25668976e-09 -3.39124891e-09] [ 1.25229170e-09 -3.25668976e-09 3.39124891e-09] [ 2.21946382e-09 1.89471931e-09 -1.22960036e-09] [-2.21946382e-09 1.89471931e-09 1.22960036e-09] [ 2.21946382e-09 1.89471931e-09 -1.22960036e-09] [-2.21946382e-09 1.89471931e-09 1.22960036e-09] [-2.21946382e-09 -1.89471931e-09 1.22960036e-09] [ 2.21946382e-09 -1.89471931e-09 -1.22960036e-09] [-2.21946382e-09 -1.89471931e-09 1.22960036e-09] [ 2.21946382e-09 -1.89471931e-09 -1.22960036e-09] [-1.83659864e-09 3.08875574e-09 1.73362154e-09] [ 1.83659864e-09 3.08875574e-09 -1.73362154e-09] [-1.83659864e-09 3.08875574e-09 1.73362154e-09] [ 1.83659864e-09 3.08875574e-09 -1.73362154e-09] [ 1.83659864e-09 -3.08875574e-09 -1.73362154e-09] [-1.83659864e-09 -3.08875574e-09 1.73362154e-09] [ 1.83659864e-09 -3.08875574e-09 -1.73362154e-09] [-1.83659864e-09 -3.08875574e-09 1.73362154e-09] [-1.05764572e-09 -1.92018777e-09 -4.09474884e-09] [ 1.05764572e-09 -1.92018777e-09 4.09474884e-09] [-1.05764572e-09 -1.92018777e-09 -4.09474884e-09] [ 1.05764572e-09 -1.92018777e-09 4.09474884e-09] [ 1.05764572e-09 1.92018777e-09 4.09474884e-09] [-1.05764572e-09 1.92018777e-09 -4.09474884e-09] [ 1.05764572e-09 1.92018777e-09 4.09474884e-09] [-1.05764572e-09 1.92018777e-09 -4.09474884e-09] [ 4.28709566e-10 5.98697372e-10 1.04852663e-10] [-4.28709566e-10 5.98697372e-10 -1.04852663e-10] [ 4.28709566e-10 5.98697372e-10 1.04852663e-10] [-4.28709566e-10 5.98697372e-10 -1.04852663e-10] [-4.28709566e-10 -5.98697372e-10 -1.04852663e-10] [ 4.28709566e-10 -5.98697372e-10 1.04852663e-10] [-4.28709566e-10 -5.98697372e-10 -1.04852663e-10] [ 4.28709566e-10 -5.98697372e-10 1.04852663e-10] [ 8.23656548e-10 -2.64613890e-09 -7.70240467e-10] [-8.23656548e-10 -2.64613890e-09 7.70240467e-10] [ 8.23656548e-10 -2.64613890e-09 -7.70240467e-10] [-8.23656548e-10 -2.64613890e-09 7.70240467e-10] [-8.23656548e-10 2.64613890e-09 7.70240467e-10] [ 8.23656548e-10 2.64613890e-09 -7.70240467e-10] [-8.23656548e-10 2.64613890e-09 7.70240467e-10] [ 8.23656548e-10 2.64613890e-09 -7.70240467e-10] [ 1.07756848e-09 1.36721728e-09 -1.72023207e-09] [-1.07756848e-09 1.36721728e-09 1.72023207e-09] [ 1.07756848e-09 1.36721728e-09 -1.72023207e-09] [-1.07756848e-09 1.36721728e-09 1.72023207e-09] [-1.07756848e-09 -1.36721728e-09 1.72023207e-09] [ 1.07756848e-09 -1.36721728e-09 -1.72023207e-09] [-1.07756848e-09 -1.36721728e-09 1.72023207e-09] [ 1.07756848e-09 -1.36721728e-09 -1.72023207e-09] [-7.75974352e-10 -9.50063695e-09 3.31683168e-09] [ 7.75974352e-10 -9.50063695e-09 -3.31683168e-09] [-7.75974352e-10 -9.50063695e-09 3.31683168e-09] [ 7.75974352e-10 -9.50063695e-09 -3.31683168e-09] [ 7.75974352e-10 9.50063695e-09 -3.31683168e-09] [-7.75974352e-10 9.50063695e-09 3.31683168e-09] [ 7.75974352e-10 9.50063695e-09 -3.31683168e-09] [-7.75974352e-10 9.50063695e-09 3.31683168e-09] [-1.18069275e-09 1.42614008e-10 -1.71312392e-09] [ 1.18069275e-09 1.42614008e-10 1.71312392e-09] [-1.18069275e-09 1.42614008e-10 -1.71312392e-09] [ 1.18069275e-09 1.42614008e-10 1.71312392e-09] [ 1.18069275e-09 -1.42614008e-10 1.71312392e-09] [-1.18069275e-09 -1.42614008e-10 -1.71312392e-09] [ 1.18069275e-09 -1.42614008e-10 1.71312392e-09] [-1.18069275e-09 -1.42614008e-10 -1.71312392e-09] [-4.99375175e-09 -1.24086867e-09 7.63062240e-10] [ 4.99375175e-09 -1.24086867e-09 -7.63062240e-10] [-4.99375175e-09 -1.24086867e-09 7.63062240e-10] [ 4.99375175e-09 -1.24086867e-09 -7.63062240e-10] [ 4.99375175e-09 1.24086867e-09 -7.63062240e-10] [-4.99375175e-09 1.24086867e-09 7.63062240e-10] [ 4.99375175e-09 1.24086867e-09 -7.63062240e-10] [-4.99375175e-09 1.24086867e-09 7.63062240e-10] [-2.08470366e-09 -3.23943999e-09 1.26843425e-09] [ 2.08470366e-09 -3.23943999e-09 -1.26843425e-09] [-2.08470366e-09 -3.23943999e-09 1.26843425e-09] [ 2.08470366e-09 -3.23943999e-09 -1.26843425e-09] [ 2.08470366e-09 3.23943999e-09 -1.26843425e-09] [-2.08470366e-09 3.23943999e-09 1.26843425e-09] [ 2.08470366e-09 3.23943999e-09 -1.26843425e-09] [-2.08470366e-09 3.23943999e-09 1.26843425e-09] [-2.00241718e-09 3.24254853e-09 -1.27156699e-09] [ 2.00241718e-09 3.24254853e-09 1.27156699e-09] [-2.00241718e-09 3.24254853e-09 -1.27156699e-09] [ 2.00241718e-09 3.24254853e-09 1.27156699e-09] [ 2.00241718e-09 -3.24254853e-09 1.27156699e-09] [-2.00241718e-09 -3.24254853e-09 -1.27156699e-09] [ 2.00241718e-09 -3.24254853e-09 1.27156699e-09] [-2.00241718e-09 -3.24254853e-09 -1.27156699e-09] [ 2.66646438e-09 2.58364013e-09 1.34220682e-10] [-2.66646438e-09 2.58364013e-09 -1.34220682e-10] [ 2.66646438e-09 2.58364013e-09 1.34220682e-10] [-2.66646438e-09 2.58364013e-09 -1.34220682e-10] [-2.66646438e-09 -2.58364013e-09 -1.34220682e-10] [ 2.66646438e-09 -2.58364013e-09 1.34220682e-10] [-2.66646438e-09 -2.58364013e-09 -1.34220682e-10] [ 2.66646438e-09 -2.58364013e-09 1.34220682e-10]] stress = [-5.96133502e-12 -1.28917206e-11 -4.71805048e-11 -3.35578821e-32 -1.89998395e-11 -2.63531473e-33] energy per atom = -4.3170253495237585 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0