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 16:10:11 -705.220869 0.4919 BFGS: 1 16:10:12 -705.293259 0.4948 BFGS: 2 16:10:12 -705.492354 0.5042 BFGS: 3 16:10:13 -705.533756 0.5021 BFGS: 4 16:10:13 -705.644315 0.5019 BFGS: 5 16:10:13 -705.733915 0.5008 BFGS: 6 16:10:13 -705.804927 0.4970 BFGS: 7 16:10:14 -705.862243 0.4893 BFGS: 8 16:10:14 -705.913467 0.4801 BFGS: 9 16:10:14 -705.964219 0.4694 BFGS: 10 16:10:14 -706.016422 0.4594 BFGS: 11 16:10:15 -706.070862 0.4481 BFGS: 12 16:10:15 -706.127060 0.4368 BFGS: 13 16:10:15 -706.184379 0.4252 BFGS: 14 16:10:16 -706.241968 0.4138 BFGS: 15 16:10:16 -706.300400 0.4064 BFGS: 16 16:10:16 -706.357557 0.4001 BFGS: 17 16:10:16 -706.413159 0.3934 BFGS: 18 16:10:17 -706.466863 0.3853 BFGS: 19 16:10:17 -706.518406 0.3782 BFGS: 20 16:10:17 -706.567966 0.3707 BFGS: 21 16:10:17 -706.615423 0.3629 BFGS: 22 16:10:17 -706.660812 0.3549 BFGS: 23 16:10:17 -706.704226 0.3466 BFGS: 24 16:10:18 -706.745887 0.3371 BFGS: 25 16:10:18 -706.784679 0.3288 BFGS: 26 16:10:18 -706.822284 0.3209 BFGS: 27 16:10:18 -706.858716 0.3121 BFGS: 28 16:10:18 -706.894076 0.3040 BFGS: 29 16:10:18 -706.928442 0.2965 BFGS: 30 16:10:18 -706.962044 0.2894 BFGS: 31 16:10:19 -706.994432 0.2820 BFGS: 32 16:10:19 -707.026343 0.2744 BFGS: 33 16:10:19 -707.057848 0.2668 BFGS: 34 16:10:19 -707.089012 0.2592 BFGS: 35 16:10:19 -707.119740 0.2514 BFGS: 36 16:10:19 -707.150283 0.2436 BFGS: 37 16:10:20 -707.180703 0.2358 BFGS: 38 16:10:20 -707.211009 0.2300 BFGS: 39 16:10:20 -707.241222 0.2357 BFGS: 40 16:10:20 -707.271401 0.2407 BFGS: 41 16:10:20 -707.300937 0.2446 BFGS: 42 16:10:20 -707.330463 0.2477 BFGS: 43 16:10:21 -707.359958 0.2502 BFGS: 44 16:10:21 -707.389633 0.2518 BFGS: 45 16:10:21 -707.419462 0.2528 BFGS: 46 16:10:21 -707.449182 0.2530 BFGS: 47 16:10:21 -707.478864 0.2525 BFGS: 48 16:10:22 -707.508450 0.2512 BFGS: 49 16:10:22 -707.537910 0.2490 BFGS: 50 16:10:22 -707.567209 0.2461 BFGS: 51 16:10:22 -707.596297 0.2423 BFGS: 52 16:10:22 -707.625106 0.2376 BFGS: 53 16:10:22 -707.653593 0.2320 BFGS: 54 16:10:23 -707.681641 0.2256 BFGS: 55 16:10:23 -707.709250 0.2182 BFGS: 56 16:10:23 -707.736310 0.2097 BFGS: 57 16:10:24 -707.762348 0.1997 BFGS: 58 16:10:24 -707.787834 0.1886 BFGS: 59 16:10:24 -707.812576 0.1762 BFGS: 60 16:10:24 -707.836336 0.1622 BFGS: 61 16:10:25 -707.858914 0.1463 BFGS: 62 16:10:25 -707.880124 0.1284 BFGS: 63 16:10:25 -707.899493 0.1081 BFGS: 64 16:10:25 -707.916558 0.0841 BFGS: 65 16:10:25 -707.930654 0.0558 BFGS: 66 16:10:26 -707.938980 0.0456 BFGS: 67 16:10:26 -707.942821 0.0400 BFGS: 68 16:10:26 -707.949624 0.0307 BFGS: 69 16:10:26 -707.953779 0.0307 BFGS: 70 16:10:26 -707.956564 0.0300 BFGS: 71 16:10:27 -707.958227 0.0268 BFGS: 72 16:10:27 -707.960077 0.0277 BFGS: 73 16:10:27 -707.963758 0.0281 BFGS: 74 16:10:27 -707.967732 0.0376 BFGS: 75 16:10:27 -707.970804 0.0404 BFGS: 76 16:10:27 -707.972776 0.0322 BFGS: 77 16:10:28 -707.973961 0.0232 BFGS: 78 16:10:28 -707.975312 0.0211 BFGS: 79 16:10:28 -707.976551 0.0255 BFGS: 80 16:10:28 -707.977506 0.0468 BFGS: 81 16:10:28 -707.978702 0.0426 BFGS: 82 16:10:29 -707.979766 0.0268 BFGS: 83 16:10:29 -707.981364 0.0262 BFGS: 84 16:10:29 -707.982373 0.0249 BFGS: 85 16:10:29 -707.983128 0.0221 BFGS: 86 16:10:29 -707.983540 0.0166 BFGS: 87 16:10:29 -707.984135 0.0114 BFGS: 88 16:10:30 -707.984362 0.0123 BFGS: 89 16:10:30 -707.984727 0.0142 BFGS: 90 16:10:30 -707.985120 0.0160 BFGS: 91 16:10:30 -707.985656 0.0149 BFGS: 92 16:10:30 -707.986077 0.0116 BFGS: 93 16:10:31 -707.986355 0.0137 BFGS: 94 16:10:31 -707.986550 0.0113 BFGS: 95 16:10:31 -707.986725 0.0108 BFGS: 96 16:10:31 -707.986855 0.0103 BFGS: 97 16:10:31 -707.986943 0.0099 BFGS: 98 16:10:31 -707.987018 0.0100 BFGS: 99 16:10:32 -707.987103 0.0097 BFGS: 100 16:10:32 -707.987188 0.0093 BFGS: 101 16:10:32 -707.987264 0.0093 BFGS: 102 16:10:32 -707.987339 0.0096 BFGS: 103 16:10:32 -707.987425 0.0098 BFGS: 104 16:10:32 -707.987513 0.0099 BFGS: 105 16:10:33 -707.987583 0.0098 BFGS: 106 16:10:33 -707.987638 0.0101 BFGS: 107 16:10:33 -707.987697 0.0104 BFGS: 108 16:10:33 -707.987767 0.0104 BFGS: 109 16:10:33 -707.987832 0.0102 BFGS: 110 16:10:34 -707.987876 0.0100 BFGS: 111 16:10:34 -707.987909 0.0098 BFGS: 112 16:10:34 -707.987950 0.0097 BFGS: 113 16:10:34 -707.988007 0.0097 BFGS: 114 16:10:35 -707.988073 0.0098 BFGS: 115 16:10:35 -707.988140 0.0100 BFGS: 116 16:10:35 -707.988209 0.0101 BFGS: 117 16:10:35 -707.988283 0.0100 BFGS: 118 16:10:35 -707.988352 0.0098 BFGS: 119 16:10:36 -707.988409 0.0094 BFGS: 120 16:10:36 -707.988457 0.0091 BFGS: 121 16:10:36 -707.988508 0.0088 BFGS: 122 16:10:36 -707.988570 0.0088 BFGS: 123 16:10:37 -707.988651 0.0088 BFGS: 124 16:10:37 -707.988766 0.0107 BFGS: 125 16:10:37 -707.988936 0.0113 BFGS: 126 16:10:37 -707.989165 0.0085 BFGS: 127 16:10:38 -707.989400 0.0084 BFGS: 128 16:10:38 -707.989572 0.0083 BFGS: 129 16:10:38 -707.989689 0.0076 BFGS: 130 16:10:38 -707.989768 0.0107 BFGS: 131 16:10:38 -707.989626 0.0112 BFGS: 132 16:10:39 -707.989900 0.0071 BFGS: 133 16:10:39 -707.989972 0.0056 BFGS: 134 16:10:39 -707.990037 0.0091 BFGS: 135 16:10:39 -707.990146 0.0088 BFGS: 136 16:10:40 -707.990295 0.0078 BFGS: 137 16:10:40 -707.990422 0.0077 BFGS: 138 16:10:40 -707.990941 0.0086 BFGS: 139 16:10:41 -707.991057 0.0088 BFGS: 140 16:10:41 -707.991217 0.0075 BFGS: 141 16:10:41 -707.991246 0.0089 BFGS: 142 16:10:42 -707.991311 0.0085 BFGS: 143 16:10:42 -707.991339 0.0048 BFGS: 144 16:10:42 -707.991381 0.0039 BFGS: 145 16:10:42 -707.991416 0.0098 BFGS: 146 16:10:43 -707.991490 0.0094 BFGS: 147 16:10:43 -707.991502 0.0081 BFGS: 148 16:10:43 -707.991615 0.0056 BFGS: 149 16:10:44 -707.991705 0.0042 BFGS: 150 16:10:44 -707.991741 0.0045 BFGS: 151 16:10:44 -707.991807 0.0040 BFGS: 152 16:10:45 -707.991828 0.0032 BFGS: 153 16:10:45 -707.991843 0.0030 BFGS: 154 16:10:46 -707.991859 0.0029 BFGS: 155 16:10:46 -707.991884 0.0030 BFGS: 156 16:10:47 -707.991915 0.0040 BFGS: 157 16:10:47 -707.991946 0.0044 BFGS: 158 16:10:47 -707.991973 0.0040 BFGS: 159 16:10:48 -707.991995 0.0029 BFGS: 160 16:10:48 -707.992008 0.0019 BFGS: 161 16:10:48 -707.992015 0.0017 BFGS: 162 16:10:48 -707.992018 0.0014 BFGS: 163 16:10:49 -707.992022 0.0014 BFGS: 164 16:10:49 -707.992025 0.0014 BFGS: 165 16:10:49 -707.992029 0.0016 BFGS: 166 16:10:50 -707.992033 0.0017 BFGS: 167 16:10:50 -707.992037 0.0017 BFGS: 168 16:10:51 -707.992040 0.0013 BFGS: 169 16:10:51 -707.992042 0.0013 BFGS: 170 16:10:52 -707.992043 0.0014 BFGS: 171 16:10:52 -707.992044 0.0014 BFGS: 172 16:10:52 -707.992045 0.0015 BFGS: 173 16:10:53 -707.992047 0.0015 BFGS: 174 16:10:53 -707.992048 0.0015 BFGS: 175 16:10:54 -707.992050 0.0015 BFGS: 176 16:10:54 -707.992051 0.0015 BFGS: 177 16:10:54 -707.992053 0.0014 BFGS: 178 16:10:55 -707.992055 0.0014 BFGS: 179 16:10:55 -707.992057 0.0014 BFGS: 180 16:10:55 -707.992059 0.0015 BFGS: 181 16:10:56 -707.992061 0.0015 BFGS: 182 16:10:56 -707.992062 0.0016 BFGS: 183 16:10:56 -707.992063 0.0016 BFGS: 184 16:10:57 -707.992064 0.0015 BFGS: 185 16:10:57 -707.992065 0.0015 BFGS: 186 16:10:57 -707.992066 0.0015 BFGS: 187 16:10:58 -707.992067 0.0014 BFGS: 188 16:10:58 -707.992068 0.0015 BFGS: 189 16:10:58 -707.992069 0.0015 BFGS: 190 16:10:59 -707.992071 0.0015 BFGS: 191 16:10:59 -707.992073 0.0015 BFGS: 192 16:10:59 -707.992074 0.0015 BFGS: 193 16:11:00 -707.992075 0.0015 BFGS: 194 16:11:00 -707.992076 0.0015 BFGS: 195 16:11:00 -707.992077 0.0014 BFGS: 196 16:11:00 -707.992077 0.0014 BFGS: 197 16:11:01 -707.992078 0.0014 BFGS: 198 16:11:01 -707.992079 0.0014 BFGS: 199 16:11:01 -707.992081 0.0014 BFGS: 200 16:11:02 -707.992084 0.0015 BFGS: 201 16:11:02 -707.992089 0.0018 BFGS: 202 16:11:03 -707.992095 0.0023 BFGS: 203 16:11:03 -707.992101 0.0020 BFGS: 204 16:11:04 -707.992105 0.0011 BFGS: 205 16:11:04 -707.992108 0.0009 BFGS: 206 16:11:05 -707.992110 0.0008 BFGS: 207 16:11:05 -707.992111 0.0011 BFGS: 208 16:11:06 -707.992113 0.0012 BFGS: 209 16:11:06 -707.992115 0.0012 BFGS: 210 16:11:07 -707.992119 0.0014 BFGS: 211 16:11:07 -707.992123 0.0016 BFGS: 212 16:11:08 -707.992128 0.0015 BFGS: 213 16:11:08 -707.992132 0.0012 BFGS: 214 16:11:09 -707.992135 0.0008 BFGS: 215 16:11:09 -707.992136 0.0007 BFGS: 216 16:11:09 -707.992137 0.0007 BFGS: 217 16:11:10 -707.992138 0.0008 BFGS: 218 16:11:10 -707.992140 0.0009 BFGS: 219 16:11:10 -707.992142 0.0011 BFGS: 220 16:11:11 -707.992144 0.0011 BFGS: 221 16:11:11 -707.992145 0.0007 BFGS: 222 16:11:12 -707.992147 0.0007 BFGS: 223 16:11:12 -707.992148 0.0005 BFGS: 224 16:11:13 -707.992149 0.0006 BFGS: 225 16:11:13 -707.992149 0.0005 BFGS: 226 16:11:13 -707.992149 0.0004 BFGS: 227 16:11:14 -707.992150 0.0004 BFGS: 228 16:11:14 -707.992151 0.0006 BFGS: 229 16:11:15 -707.992151 0.0009 BFGS: 230 16:11:15 -707.992153 0.0010 BFGS: 231 16:11:16 -707.992154 0.0008 BFGS: 232 16:11:16 -707.992155 0.0005 BFGS: 233 16:11:16 -707.992155 0.0003 BFGS: 234 16:11:17 -707.992155 0.0002 BFGS: 235 16:11:17 -707.992155 0.0002 BFGS: 236 16:11:18 -707.992155 0.0002 BFGS: 237 16:11:18 -707.992155 0.0002 BFGS: 238 16:11:19 -707.992156 0.0002 BFGS: 239 16:11:19 -707.992156 0.0002 BFGS: 240 16:11:19 -707.992156 0.0002 BFGS: 241 16:11:20 -707.992156 0.0002 BFGS: 242 16:11:20 -707.992156 0.0002 BFGS: 243 16:11:21 -707.992156 0.0002 BFGS: 244 16:11:21 -707.992156 0.0002 BFGS: 245 16:11:21 -707.992156 0.0002 BFGS: 246 16:11:22 -707.992156 0.0002 BFGS: 247 16:11:22 -707.992156 0.0002 BFGS: 248 16:11:23 -707.992156 0.0002 BFGS: 249 16:11:23 -707.992156 0.0002 BFGS: 250 16:11:23 -707.992156 0.0002 BFGS: 251 16:11:24 -707.992156 0.0002 BFGS: 252 16:11:24 -707.992156 0.0002 BFGS: 253 16:11:25 -707.992156 0.0002 BFGS: 254 16:11:26 -707.992156 0.0002 BFGS: 255 16:11:26 -707.992156 0.0002 BFGS: 256 16:11:27 -707.992156 0.0002 BFGS: 257 16:11:28 -707.992156 0.0002 BFGS: 258 16:11:28 -707.992156 0.0002 BFGS: 259 16:11:29 -707.992156 0.0003 BFGS: 260 16:11:29 -707.992156 0.0003 BFGS: 261 16:11:30 -707.992156 0.0002 BFGS: 262 16:11:30 -707.992156 0.0002 BFGS: 263 16:11:30 -707.992156 0.0001 BFGS: 264 16:11:31 -707.992156 0.0001 BFGS: 265 16:11:31 -707.992157 0.0002 BFGS: 266 16:11:31 -707.992157 0.0002 BFGS: 267 16:11:32 -707.992157 0.0003 BFGS: 268 16:11:33 -707.992157 0.0003 BFGS: 269 16:11:33 -707.992157 0.0002 BFGS: 270 16:11:34 -707.992157 0.0001 BFGS: 271 16:11:34 -707.992157 0.0001 BFGS: 272 16:11:34 -707.992157 0.0001 BFGS: 273 16:11:35 -707.992157 0.0001 BFGS: 274 16:11:35 -707.992157 0.0001 BFGS: 275 16:11:36 -707.992157 0.0001 BFGS: 276 16:11:36 -707.992157 0.0002 BFGS: 277 16:11:36 -707.992157 0.0001 BFGS: 278 16:11:37 -707.992157 0.0001 BFGS: 279 16:11:37 -707.992157 0.0000 BFGS: 280 16:11:38 -707.992157 0.0000 BFGS: 281 16:11:38 -707.992157 0.0000 BFGS: 282 16:11:39 -707.992157 0.0000 BFGS: 283 16:11:39 -707.992157 0.0000 BFGS: 284 16:11:40 -707.992157 0.0000 BFGS: 285 16:11:40 -707.992157 0.0001 BFGS: 286 16:11:41 -707.992157 0.0001 BFGS: 287 16:11:41 -707.992157 0.0000 BFGS: 288 16:11:42 -707.992157 0.0000 BFGS: 289 16:11:42 -707.992157 0.0000 BFGS: 290 16:11:43 -707.992157 0.0000 BFGS: 291 16:11:43 -707.992157 0.0000 BFGS: 292 16:11:44 -707.992157 0.0000 BFGS: 293 16:11:44 -707.992157 0.0000 BFGS: 294 16:11:45 -707.992157 0.0000 BFGS: 295 16:11:45 -707.992157 0.0000 BFGS: 296 16:11:45 -707.992157 0.0000 BFGS: 297 16:11:46 -707.992157 0.0000 BFGS: 298 16:11:46 -707.992157 0.0000 BFGS: 299 16:11:47 -707.992157 0.0000 BFGS: 300 16:11:47 -707.992157 0.0000 BFGS: 301 16:11:48 -707.992157 0.0000 BFGS: 302 16:11:48 -707.992157 0.0000 BFGS: 303 16:11:49 -707.992157 0.0000 BFGS: 304 16:11:49 -707.992157 0.0000 BFGS: 305 16:11:50 -707.992157 0.0000 BFGS: 306 16:11:50 -707.992157 0.0000 BFGS: 307 16:11:51 -707.992157 0.0000 BFGS: 308 16:11:51 -707.992157 0.0000 BFGS: 309 16:11:52 -707.992157 0.0000 BFGS: 310 16:11:52 -707.992157 0.0000 BFGS: 311 16:11:53 -707.992157 0.0000 BFGS: 312 16:11:53 -707.992157 0.0000 BFGS: 313 16:11:54 -707.992157 0.0000 BFGS: 314 16:11:54 -707.992157 0.0000 BFGS: 315 16:11:54 -707.992157 0.0000 BFGS: 316 16:11:55 -707.992157 0.0000 BFGS: 317 16:11:55 -707.992157 0.0000 BFGS: 318 16:11:55 -707.992157 0.0000 BFGS: 319 16:11:55 -707.992157 0.0000 BFGS: 320 16:11:56 -707.992157 0.0000 BFGS: 321 16:11:56 -707.992157 0.0000 BFGS: 322 16:11:56 -707.992157 0.0000 BFGS: 323 16:11:57 -707.992157 0.0000 BFGS: 324 16:11:57 -707.992157 0.0000 BFGS: 325 16:11:57 -707.992157 0.0000 BFGS: 326 16:11:58 -707.992157 0.0000 BFGS: 327 16:11:58 -707.992157 0.0000 BFGS: 328 16:11:58 -707.992157 0.0000 BFGS: 329 16:11:59 -707.992157 0.0000 BFGS: 330 16:11:59 -707.992157 0.0000 BFGS: 331 16:12:00 -707.992157 0.0000 BFGS: 332 16:12:00 -707.992157 0.0000 BFGS: 333 16:12:00 -707.992157 0.0000 BFGS: 334 16:12:01 -707.992157 0.0000 BFGS: 335 16:12:02 -707.992157 0.0000 BFGS: 336 16:12:02 -707.992157 0.0000 BFGS: 337 16:12:03 -707.992157 0.0000 BFGS: 338 16:12:03 -707.992157 0.0000 BFGS: 339 16:12:04 -707.992157 0.0000 BFGS: 340 16:12:04 -707.992157 0.0000 BFGS: 341 16:12:04 -707.992157 0.0000 BFGS: 342 16:12:05 -707.992157 0.0000 BFGS: 343 16:12:05 -707.992157 0.0000 BFGS: 344 16:12:05 -707.992157 0.0000 BFGS: 345 16:12:05 -707.992157 0.0000 BFGS: 346 16:12:05 -707.992157 0.0000 BFGS: 347 16:12:06 -707.992157 0.0000 BFGS: 348 16:12:06 -707.992157 0.0000 BFGS: 349 16:12:06 -707.992157 0.0000 BFGS: 350 16:12:06 -707.992157 0.0000 BFGS: 351 16:12:06 -707.992157 0.0000 BFGS: 352 16:12:06 -707.992157 0.0000 BFGS: 353 16:12:07 -707.992157 0.0000 BFGS: 354 16:12:07 -707.992157 0.0000 BFGS: 355 16:12:07 -707.992157 0.0000 BFGS: 356 16:12:07 -707.992157 0.0000 BFGS: 357 16:12:07 -707.992157 0.0000 BFGS: 358 16:12:07 -707.992157 0.0000 BFGS: 359 16:12:08 -707.992157 0.0000 BFGS: 360 16:12:08 -707.992157 0.0000 BFGS: 361 16:12:08 -707.992157 0.0000 BFGS: 362 16:12:08 -707.992157 0.0000 BFGS: 363 16:12:09 -707.992157 0.0000 BFGS: 364 16:12:09 -707.992157 0.0000 BFGS: 365 16:12:09 -707.992157 0.0000 BFGS: 366 16:12:10 -707.992157 0.0000 BFGS: 367 16:12:10 -707.992157 0.0000 BFGS: 368 16:12:10 -707.992157 0.0000 BFGS: 369 16:12:10 -707.992157 0.0000 BFGS: 370 16:12:10 -707.992157 0.0000 BFGS: 371 16:12:11 -707.992157 0.0000 BFGS: 372 16:12:11 -707.992157 0.0000 BFGS: 373 16:12:11 -707.992157 0.0000 BFGS: 374 16:12:11 -707.992157 0.0000 BFGS: 375 16:12:12 -707.992157 0.0000 BFGS: 376 16:12:12 -707.992157 0.0000 BFGS: 377 16:12:12 -707.992157 0.0000 BFGS: 378 16:12:12 -707.992157 0.0000 BFGS: 379 16:12:13 -707.992157 0.0000 BFGS: 380 16:12:13 -707.992157 0.0000 BFGS: 381 16:12:13 -707.992157 0.0000 BFGS: 382 16:12:13 -707.992157 0.0000 BFGS: 383 16:12:14 -707.992157 0.0000 BFGS: 384 16:12:14 -707.992157 0.0000 BFGS: 385 16:12:14 -707.992157 0.0000 BFGS: 386 16:12:14 -707.992157 0.0000 BFGS: 387 16:12:14 -707.992157 0.0000 BFGS: 388 16:12:14 -707.992157 0.0000 BFGS: 389 16:12:15 -707.992157 0.0000 BFGS: 390 16:12:15 -707.992157 0.0000 BFGS: 391 16:12:15 -707.992157 0.0000 BFGS: 392 16:12:15 -707.992157 0.0000 BFGS: 393 16:12:16 -707.992157 0.0000 BFGS: 394 16:12:16 -707.992157 0.0000 BFGS: 395 16:12:16 -707.992157 0.0000 BFGS: 396 16:12:17 -707.992157 0.0000 BFGS: 397 16:12:17 -707.992157 0.0000 BFGS: 398 16:12:17 -707.992157 0.0000 BFGS: 399 16:12:17 -707.992157 0.0000 BFGS: 400 16:12:18 -707.992157 0.0000 BFGS: 401 16:12:18 -707.992157 0.0000 BFGS: 402 16:12:18 -707.992157 0.0000 BFGS: 403 16:12:18 -707.992157 0.0000 BFGS: 404 16:12:18 -707.992157 0.0000 BFGS: 405 16:12:18 -707.992157 0.0000 BFGS: 406 16:12:19 -707.992157 0.0000 BFGS: 407 16:12:19 -707.992157 0.0000 BFGS: 408 16:12:19 -707.992157 0.0000 BFGS: 409 16:12:19 -707.992157 0.0000 BFGS: 410 16:12:19 -707.992157 0.0000 BFGS: 411 16:12:20 -707.992157 0.0000 BFGS: 412 16:12:20 -707.992157 0.0000 BFGS: 413 16:12:20 -707.992157 0.0000 BFGS: 414 16:12:20 -707.992157 0.0000 BFGS: 415 16:12:20 -707.992157 0.0000 BFGS: 416 16:12:20 -707.992157 0.0000 BFGS: 417 16:12:21 -707.992157 0.0000 BFGS: 418 16:12:21 -707.992157 0.0000 BFGS: 419 16:12:21 -707.992157 0.0000 BFGS: 420 16:12:21 -707.992157 0.0000 BFGS: 421 16:12:21 -707.992157 0.0000 BFGS: 422 16:12:21 -707.992157 0.0000 BFGS: 423 16:12:22 -707.992157 0.0000 BFGS: 424 16:12:22 -707.992157 0.0000 BFGS: 425 16:12:22 -707.992157 0.0000 BFGS: 426 16:12:22 -707.992157 0.0000 BFGS: 427 16:12:23 -707.992157 0.0000 BFGS: 428 16:12:23 -707.992157 0.0000 BFGS: 429 16:12:23 -707.992157 0.0000 BFGS: 430 16:12:23 -707.992157 0.0000 BFGS: 431 16:12:24 -707.992157 0.0000 BFGS: 432 16:12:24 -707.992157 0.0000 BFGS: 433 16:12:24 -707.992157 0.0000 BFGS: 434 16:12:24 -707.992157 0.0000 BFGS: 435 16:12:25 -707.992157 0.0000 BFGS: 436 16:12:25 -707.992157 0.0000 BFGS: 437 16:12:25 -707.992157 0.0000 BFGS: 438 16:12:26 -707.992157 0.0000 BFGS: 439 16:12:26 -707.992157 0.0000 BFGS: 440 16:12:26 -707.992157 0.0000 BFGS: 441 16:12:26 -707.992157 0.0000 BFGS: 442 16:12:26 -707.992157 0.0000 BFGS: 443 16:12:26 -707.992157 0.0000 BFGS: 444 16:12:27 -707.992157 0.0000 BFGS: 445 16:12:27 -707.992157 0.0000 BFGS: 446 16:12:27 -707.992157 0.0000 BFGS: 447 16:12:27 -707.992157 0.0000 BFGS: 448 16:12:27 -707.992157 0.0000 BFGS: 449 16:12:28 -707.992157 0.0000 BFGS: 450 16:12:28 -707.992157 0.0000 BFGS: 451 16:12:28 -707.992157 0.0000 BFGS: 452 16:12:28 -707.992157 0.0000 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