element(s): ['Li', 'Si'] AFLOW prototype label: A21B5_cF416_216_6efg4h_2efg Parameter names: ['a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8', 'x9', 'x10', 'x11', 'x12', 'x13', 'z13', 'x14', 'z14', 'x15', 'z15', 'x16', 'z16'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['18.5511', '0.80272711', '0.91864489', '0.057126038', '0.18621155', '0.32992969', '0.55554615', '0.66046999', '0.41491518', '0.67266118', '0.17810376', '0.5745335', '0.42995597', '0.09107039', '0.76309251', '0.90941472', '0.26168864', '0.84515547', '0.020322938', '0.83929165', '0.50701053'] model name: Sim_LAMMPS_MEAM_CuiGaoCui_2012_LiSi__SM_562938628131_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.80272711 0.80272711 0.80272711] [0.91864489 0.91864489 0.91864489] [0.05712604 0.05712604 0.05712604] [0.18621155 0.18621155 0.18621155] [0.32992969 0.32992969 0.32992969] [0.55554615 0.55554615 0.55554615] [0.67266118 0. 0. ] [0.5745335 0.25 0.25 ] [0.59107039 0.59107039 0.76309251] [0.40941472 0.40941472 0.26168864] [0.34515547 0.34515547 0.02032294] [0.33929165 0.33929165 0.50701053] [0.66046999 0.66046999 0.66046999] [0.41491518 0.41491518 0.41491518] [0.17810376 0. 0. ] [0.42995597 0.25 0.25 ]] spacegroup = 216 cell = [[18.5511, 0, 0], [0, 18.5511, 0], [0, 0, 18.5511]] ========================================= Step Time Energy fmax BFGS: 0 14:47:54 -938.037610 0.5209 BFGS: 1 14:47:57 -938.380157 0.5087 BFGS: 2 14:48:00 -940.117767 0.4285 BFGS: 3 14:48:06 -941.051943 0.3504 BFGS: 4 14:48:11 -941.408168 0.2800 BFGS: 5 14:48:16 -941.538925 0.2820 BFGS: 6 14:48:22 -941.943270 0.2700 BFGS: 7 14:48:27 -942.340071 0.2187 BFGS: 8 14:48:31 -942.700497 0.2090 BFGS: 9 14:48:36 -942.983523 0.2630 BFGS: 10 14:48:40 -943.132108 0.3285 BFGS: 11 14:48:45 -943.329008 0.3269 BFGS: 12 14:48:49 -943.646540 0.2510 BFGS: 13 14:48:54 -943.935163 0.2825 BFGS: 14 14:48:58 -944.152144 0.2640 BFGS: 15 14:49:04 -944.314356 0.2111 BFGS: 16 14:49:09 -944.436759 0.2215 BFGS: 17 14:49:15 -944.680803 0.2509 BFGS: 18 14:49:20 -944.997077 0.3018 BFGS: 19 14:49:23 -945.398850 0.3575 BFGS: 20 14:49:28 -945.728309 0.3372 BFGS: 21 14:49:33 -945.881217 0.2714 BFGS: 22 14:49:39 -945.983472 0.1888 BFGS: 23 14:49:45 -946.104856 0.1179 BFGS: 24 14:49:51 -946.251206 0.1576 BFGS: 25 14:49:57 -946.359481 0.1503 BFGS: 26 14:50:03 -946.423198 0.1546 BFGS: 27 14:50:10 -946.486900 0.1368 BFGS: 28 14:50:16 -946.607062 0.1462 BFGS: 29 14:50:22 -946.783119 0.1360 BFGS: 30 14:50:28 -946.951615 0.1042 BFGS: 31 14:50:34 -947.045982 0.1181 BFGS: 32 14:50:38 -947.100065 0.1441 BFGS: 33 14:50:43 -947.144240 0.1611 BFGS: 34 14:50:47 -947.277659 0.1927 BFGS: 35 14:50:53 -947.442662 0.2028 BFGS: 36 14:50:59 -947.576049 0.1845 BFGS: 37 14:51:03 -947.698766 0.1519 BFGS: 38 14:51:09 -947.800342 0.1647 BFGS: 39 14:51:16 -947.870852 0.1520 BFGS: 40 14:51:25 -947.906274 0.1221 BFGS: 41 14:51:31 -947.957118 0.0798 BFGS: 42 14:51:36 -948.016809 0.0885 BFGS: 43 14:51:40 -948.067781 0.0971 BFGS: 44 14:51:45 -948.098729 0.1181 BFGS: 45 14:51:49 -948.123553 0.1075 BFGS: 46 14:51:55 -948.160164 0.0881 BFGS: 47 14:52:01 -948.206074 0.0749 BFGS: 48 14:52:08 -948.239828 0.0461 BFGS: 49 14:52:15 -948.252313 0.0447 BFGS: 50 14:52:21 -948.256824 0.0446 BFGS: 51 14:52:29 -948.261745 0.0446 BFGS: 52 14:52:36 -948.269863 0.0443 BFGS: 53 14:52:44 -948.277738 0.0440 BFGS: 54 14:52:52 -948.281709 0.0437 BFGS: 55 14:53:00 -948.282884 0.0436 BFGS: 56 14:53:05 -948.283678 0.0436 BFGS: 57 14:53:10 -948.285314 0.0435 BFGS: 58 14:53:15 -948.287936 0.0432 BFGS: 59 14:53:20 -948.290579 0.0429 BFGS: 60 14:53:26 -948.291807 0.0427 BFGS: 61 14:53:32 -948.292160 0.0427 BFGS: 62 14:53:40 -948.292419 0.0426 BFGS: 63 14:53:47 -948.293071 0.0425 BFGS: 64 14:53:53 -948.294494 0.0422 BFGS: 65 14:54:01 -948.297257 0.0414 BFGS: 66 14:54:09 -948.300631 0.0404 BFGS: 67 14:54:16 -948.303803 0.0394 BFGS: 68 14:54:22 -948.306694 0.0384 BFGS: 69 14:54:29 -948.309412 0.0412 BFGS: 70 14:54:35 -948.312413 0.0396 BFGS: 71 14:54:42 -948.315889 0.0351 BFGS: 72 14:54:49 -948.319750 0.0338 BFGS: 73 14:54:53 -948.323833 0.0325 BFGS: 74 14:54:56 -948.327973 0.0313 BFGS: 75 14:55:03 -948.332018 0.0306 BFGS: 76 14:55:07 -948.335851 0.0309 BFGS: 77 14:55:12 -948.339407 0.0310 BFGS: 78 14:55:16 -948.342669 0.0313 BFGS: 79 14:55:20 -948.345671 0.0347 BFGS: 80 14:55:24 -948.348471 0.0377 BFGS: 81 14:55:30 -948.351145 0.0403 BFGS: 82 14:55:37 -948.353763 0.0424 BFGS: 83 14:55:41 -948.356382 0.0440 BFGS: 84 14:55:47 -948.359043 0.0452 BFGS: 85 14:55:51 -948.361768 0.0459 BFGS: 86 14:55:55 -948.364567 0.0462 BFGS: 87 14:56:00 -948.367437 0.0460 BFGS: 88 14:56:04 -948.370361 0.0454 BFGS: 89 14:56:11 -948.373317 0.0442 BFGS: 90 14:56:15 -948.376268 0.0426 BFGS: 91 14:56:19 -948.379166 0.0403 BFGS: 92 14:56:22 -948.381950 0.0374 BFGS: 93 14:56:26 -948.384542 0.0336 BFGS: 94 14:56:29 -948.386845 0.0287 BFGS: 95 14:56:31 -948.388728 0.0217 BFGS: 96 14:56:34 -948.389732 0.0216 BFGS: 97 14:56:38 -948.390990 0.0262 BFGS: 98 14:56:42 -948.392737 0.0276 BFGS: 99 14:56:46 -948.394279 0.0231 BFGS: 100 14:56:51 -948.395677 0.0144 BFGS: 101 14:56:54 -948.396902 0.0047 BFGS: 102 14:56:57 -948.397576 0.0035 BFGS: 103 14:57:00 -948.397935 0.0038 BFGS: 104 14:57:04 -948.398053 0.0037 BFGS: 105 14:57:09 -948.398079 0.0035 BFGS: 106 14:57:13 -948.398152 0.0029 BFGS: 107 14:57:18 -948.398237 0.0025 BFGS: 108 14:57:23 -948.398345 0.0025 BFGS: 109 14:57:28 -948.398395 0.0013 BFGS: 110 14:57:33 -948.398405 0.0010 BFGS: 111 14:57:38 -948.398407 0.0009 BFGS: 112 14:57:44 -948.398410 0.0008 BFGS: 113 14:57:48 -948.398415 0.0006 BFGS: 114 14:57:51 -948.398423 0.0006 BFGS: 115 14:57:56 -948.398428 0.0004 BFGS: 116 14:58:02 -948.398429 0.0001 BFGS: 117 14:58:05 -948.398430 0.0001 BFGS: 118 14:58:08 -948.398430 0.0001 BFGS: 119 14:58:11 -948.398430 0.0001 BFGS: 120 14:58:15 -948.398430 0.0001 BFGS: 121 14:58:17 -948.398430 0.0001 BFGS: 122 14:58:21 -948.398430 0.0000 BFGS: 123 14:58:23 -948.398430 0.0000 BFGS: 124 14:58:28 -948.398430 0.0000 BFGS: 125 14:58:33 -948.398430 0.0000 BFGS: 126 14:58:36 -948.398430 0.0000 BFGS: 127 14:58:42 -948.398430 0.0000 BFGS: 128 14:58:47 -948.398430 0.0000 BFGS: 129 14:58:55 -948.398430 0.0000 BFGS: 130 14:59:00 -948.398430 0.0000 BFGS: 131 14:59:04 -948.398430 0.0000 BFGS: 132 14:59:08 -948.398430 0.0000 BFGS: 133 14:59:13 -948.398430 0.0000 BFGS: 134 14:59:16 -948.398430 0.0000 BFGS: 135 14:59:19 -948.398430 0.0000 BFGS: 136 14:59:23 -948.398430 0.0000 BFGS: 137 14:59:28 -948.398430 0.0000 BFGS: 138 14:59:32 -948.398430 0.0000 BFGS: 139 14:59:36 -948.398430 0.0000 BFGS: 140 14:59:40 -948.398430 0.0000 BFGS: 141 14:59:47 -948.398430 0.0000 BFGS: 142 14:59:50 -948.398430 0.0000 BFGS: 143 14:59:54 -948.398430 0.0000 BFGS: 144 15:00:00 -948.398430 0.0000 BFGS: 145 15:00:03 -948.398430 0.0000 BFGS: 146 15:00:07 -948.398430 0.0000 BFGS: 147 15:00:10 -948.398430 0.0000 BFGS: 148 15:00:13 -948.398430 0.0000 BFGS: 149 15:00:16 -948.398430 0.0000 BFGS: 150 15:00:20 -948.398430 0.0000 BFGS: 151 15:00:23 -948.398430 0.0000 BFGS: 152 15:00:31 -948.398430 0.0000 BFGS: 153 15:00:34 -948.398430 0.0000 BFGS: 154 15:00:37 -948.398430 0.0000 BFGS: 155 15:00:39 -948.398430 0.0000 BFGS: 156 15:00:42 -948.398430 0.0000 BFGS: 157 15:00:45 -948.398430 0.0000 BFGS: 158 15:00:48 -948.398430 0.0000 BFGS: 159 15:00:53 -948.398430 0.0000 BFGS: 160 15:00:57 -948.398430 0.0000 BFGS: 161 15:01:00 -948.398430 0.0000 BFGS: 162 15:01:06 -948.398430 0.0000 BFGS: 163 15:01:09 -948.398430 0.0000 BFGS: 164 15:01:12 -948.398430 0.0000 BFGS: 165 15:01:15 -948.398430 0.0000 BFGS: 166 15:01:20 -948.398430 0.0000 BFGS: 167 15:01:24 -948.398430 0.0000 BFGS: 168 15:01:28 -948.398430 0.0000 BFGS: 169 15:01:32 -948.398430 0.0000 BFGS: 170 15:01:35 -948.398430 0.0000 BFGS: 171 15:01:40 -948.398430 0.0000 BFGS: 172 15:01:43 -948.398430 0.0000 BFGS: 173 15:01:47 -948.398430 0.0000 BFGS: 174 15:01:53 -948.398430 0.0000 BFGS: 175 15:01:59 -948.398430 0.0000 BFGS: 176 15:02:03 -948.398430 0.0000 BFGS: 177 15:02:06 -948.398430 0.0000 BFGS: 178 15:02:09 -948.398430 0.0000 BFGS: 179 15:02:12 -948.398430 0.0000 BFGS: 180 15:02:15 -948.398430 0.0000 BFGS: 181 15:02:18 -948.398430 0.0000 BFGS: 182 15:02:22 -948.398430 0.0000 BFGS: 183 15:02:26 -948.398430 0.0000 BFGS: 184 15:02:29 -948.398430 0.0000 BFGS: 185 15:02:33 -948.398430 0.0000 BFGS: 186 15:02:37 -948.398430 0.0000 BFGS: 187 15:02:40 -948.398430 0.0000 BFGS: 188 15:02:43 -948.398430 0.0000 BFGS: 189 15:02:46 -948.398430 0.0000 BFGS: 190 15:02:49 -948.398430 0.0000 BFGS: 191 15:02:55 -948.398430 0.0000 BFGS: 192 15:02:58 -948.398430 0.0000 BFGS: 193 15:03:02 -948.398430 0.0000 BFGS: 194 15:03:05 -948.398430 0.0000 BFGS: 195 15:03:09 -948.398430 0.0000 BFGS: 196 15:03:13 -948.398430 0.0000 BFGS: 197 15:03:17 -948.398430 0.0000 BFGS: 198 15:03:20 -948.398430 0.0000 BFGS: 199 15:03:22 -948.398430 0.0000 BFGS: 200 15:03:26 -948.398430 0.0000 BFGS: 201 15:03:30 -948.398430 0.0000 BFGS: 202 15:03:33 -948.398430 0.0000 BFGS: 203 15:03:36 -948.398430 0.0000 BFGS: 204 15:03:38 -948.398430 0.0000 BFGS: 205 15:03:41 -948.398430 0.0000 BFGS: 206 15:03:43 -948.398430 0.0000 BFGS: 207 15:03:47 -948.398430 0.0000 BFGS: 208 15:03:51 -948.398430 0.0000 BFGS: 209 15:03:54 -948.398430 0.0000 BFGS: 210 15:03:57 -948.398430 0.0000 BFGS: 211 15:03:58 -948.398430 0.0000 BFGS: 212 15:04:01 -948.398430 0.0000 BFGS: 213 15:04:05 -948.398430 0.0000 BFGS: 214 15:04:07 -948.398430 0.0000 BFGS: 215 15:04:10 -948.398430 0.0000 BFGS: 216 15:04:13 -948.398430 0.0000 BFGS: 217 15:04:15 -948.398430 0.0000 BFGS: 218 15:04:17 -948.398430 0.0000 BFGS: 219 15:04:20 -948.398430 0.0000 BFGS: 220 15:04:22 -948.398430 0.0000 BFGS: 221 15:04:24 -948.398430 0.0000 BFGS: 222 15:04:26 -948.398430 0.0000 BFGS: 223 15:04:28 -948.398430 0.0000 BFGS: 224 15:04:29 -948.398430 0.0000 BFGS: 225 15:04:32 -948.398430 0.0000 BFGS: 226 15:04:34 -948.398430 0.0000 BFGS: 227 15:04:37 -948.398430 0.0000 BFGS: 228 15:04:39 -948.398430 0.0000 BFGS: 229 15:04:42 -948.398430 0.0000 BFGS: 230 15:04:44 -948.398430 0.0000 BFGS: 231 15:04:46 -948.398430 0.0000 BFGS: 232 15:04:48 -948.398430 0.0000 BFGS: 233 15:04:49 -948.398430 0.0000 BFGS: 234 15:04:51 -948.398430 0.0000 BFGS: 235 15:04:53 -948.398430 0.0000 BFGS: 236 15:04:57 -948.398430 0.0000 Minimization converged after 236 steps. Maximum force component: 5.739436912464531e-09 eV/Angstrom Maximum stress component: 5.883173219798911e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', '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 = [[0.80052554 0.80052554 0.80052554] [0.19947446 0.19947446 0.80052554] [0.19947446 0.80052554 0.19947446] ... [0.07440316 0.75 0.75 ] [0.07440316 0.25 0.25 ] [0.92559684 0.75 0.25 ]] cellpar = Cell([[18.65475700147275, 3.4031929278166176e-32, -4.7033892642965503e-32], [7.847629888339698e-33, 18.65475700147275, -1.3307495318153715e-18], [4.6818857771810553e-32, -1.3307495318153867e-18, 18.65475700147275]]) forces = [[ 5.03309334e-09 5.03309334e-09 5.03309334e-09] [-5.03309334e-09 -5.03309334e-09 5.03309334e-09] [-5.03309334e-09 5.03309334e-09 -5.03309334e-09] ... [-2.84395917e-09 -5.55682612e-31 1.37962580e-30] [-2.84395917e-09 2.29937633e-31 -2.68260572e-31] [ 2.84395917e-09 -4.79036735e-32 -6.17957388e-31]] stress = [-5.88317322e-12 -5.88317322e-12 -5.88317322e-12 1.53006941e-30 -1.88903496e-34 3.90552763e-53] energy per atom = -2.2798039182258436 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0