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: MEAM_LAMMPS_CuiGaoCui_2012_LiSi__MO_557492625287_002 ==== 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 18:56:18 -938.037610 0.5209 BFGS: 1 18:56:21 -938.380157 0.5087 BFGS: 2 18:56:30 -940.117767 0.4285 BFGS: 3 18:56:37 -941.051943 0.3504 BFGS: 4 18:56:44 -941.408168 0.2800 BFGS: 5 18:56:49 -941.538925 0.2820 BFGS: 6 18:56:53 -941.943270 0.2700 BFGS: 7 18:57:00 -942.340071 0.2187 BFGS: 8 18:57:07 -942.700497 0.2090 BFGS: 9 18:57:12 -942.983523 0.2630 BFGS: 10 18:57:20 -943.132108 0.3285 BFGS: 11 18:57:25 -943.329008 0.3269 BFGS: 12 18:57:33 -943.646540 0.2510 BFGS: 13 18:57:41 -943.935163 0.2825 BFGS: 14 18:57:46 -944.152144 0.2640 BFGS: 15 18:57:55 -944.314356 0.2111 BFGS: 16 18:58:03 -944.436759 0.2215 BFGS: 17 18:58:13 -944.680803 0.2509 BFGS: 18 18:58:25 -944.997077 0.3018 BFGS: 19 18:58:34 -945.398850 0.3575 BFGS: 20 18:58:40 -945.728309 0.3372 BFGS: 21 18:58:50 -945.881217 0.2714 BFGS: 22 18:59:00 -945.983472 0.1888 BFGS: 23 18:59:06 -946.104856 0.1179 BFGS: 24 18:59:13 -946.251206 0.1576 BFGS: 25 18:59:17 -946.359481 0.1503 BFGS: 26 18:59:20 -946.423198 0.1546 BFGS: 27 18:59:30 -946.486900 0.1368 BFGS: 28 18:59:38 -946.607062 0.1462 BFGS: 29 18:59:47 -946.783119 0.1360 BFGS: 30 18:59:56 -946.951615 0.1042 BFGS: 31 19:00:04 -947.045982 0.1181 BFGS: 32 19:00:11 -947.100065 0.1441 BFGS: 33 19:00:16 -947.144240 0.1611 BFGS: 34 19:00:21 -947.277659 0.1927 BFGS: 35 19:00:24 -947.442662 0.2028 BFGS: 36 19:00:29 -947.576049 0.1845 BFGS: 37 19:00:32 -947.698767 0.1519 BFGS: 38 19:00:37 -947.800342 0.1647 BFGS: 39 19:00:40 -947.870852 0.1520 BFGS: 40 19:00:42 -947.906274 0.1221 BFGS: 41 19:00:46 -947.957118 0.0798 BFGS: 42 19:00:53 -948.016809 0.0885 BFGS: 43 19:00:58 -948.067781 0.0971 BFGS: 44 19:01:03 -948.098729 0.1181 BFGS: 45 19:01:08 -948.123553 0.1075 BFGS: 46 19:01:12 -948.160164 0.0881 BFGS: 47 19:01:15 -948.206074 0.0749 BFGS: 48 19:01:18 -948.239828 0.0461 BFGS: 49 19:01:23 -948.252313 0.0447 BFGS: 50 19:01:30 -948.256824 0.0446 BFGS: 51 19:01:34 -948.261745 0.0446 BFGS: 52 19:01:36 -948.269863 0.0443 BFGS: 53 19:01:41 -948.277738 0.0440 BFGS: 54 19:01:47 -948.281709 0.0437 BFGS: 55 19:01:52 -948.282884 0.0436 BFGS: 56 19:01:58 -948.283678 0.0436 BFGS: 57 19:02:03 -948.285314 0.0435 BFGS: 58 19:02:06 -948.287936 0.0432 BFGS: 59 19:02:10 -948.290579 0.0429 BFGS: 60 19:02:14 -948.291807 0.0427 BFGS: 61 19:02:17 -948.292160 0.0427 BFGS: 62 19:02:22 -948.292419 0.0426 BFGS: 63 19:02:29 -948.293071 0.0425 BFGS: 64 19:02:31 -948.294494 0.0422 BFGS: 65 19:02:33 -948.297257 0.0414 BFGS: 66 19:02:38 -948.300631 0.0404 BFGS: 67 19:02:41 -948.303803 0.0394 BFGS: 68 19:02:46 -948.306694 0.0384 BFGS: 69 19:02:52 -948.309412 0.0412 BFGS: 70 19:02:56 -948.312413 0.0396 BFGS: 71 19:03:02 -948.315889 0.0351 BFGS: 72 19:03:09 -948.319750 0.0338 BFGS: 73 19:03:13 -948.323833 0.0325 BFGS: 74 19:03:19 -948.327973 0.0313 BFGS: 75 19:03:23 -948.332018 0.0306 BFGS: 76 19:03:26 -948.335851 0.0309 BFGS: 77 19:03:29 -948.339407 0.0310 BFGS: 78 19:03:32 -948.342669 0.0313 BFGS: 79 19:03:36 -948.345671 0.0347 BFGS: 80 19:03:38 -948.348471 0.0377 BFGS: 81 19:03:41 -948.351145 0.0403 BFGS: 82 19:03:47 -948.353763 0.0424 BFGS: 83 19:03:51 -948.356382 0.0440 BFGS: 84 19:03:55 -948.359043 0.0452 BFGS: 85 19:03:58 -948.361768 0.0459 BFGS: 86 19:04:02 -948.364567 0.0462 BFGS: 87 19:04:07 -948.367437 0.0460 BFGS: 88 19:04:10 -948.370361 0.0454 BFGS: 89 19:04:13 -948.373317 0.0442 BFGS: 90 19:04:18 -948.376268 0.0426 BFGS: 91 19:04:22 -948.379166 0.0403 BFGS: 92 19:04:24 -948.381950 0.0374 BFGS: 93 19:04:27 -948.384542 0.0336 BFGS: 94 19:04:30 -948.386845 0.0287 BFGS: 95 19:04:33 -948.388728 0.0217 BFGS: 96 19:04:37 -948.389732 0.0216 BFGS: 97 19:04:40 -948.390990 0.0262 BFGS: 98 19:04:45 -948.392737 0.0276 BFGS: 99 19:04:50 -948.394279 0.0231 BFGS: 100 19:04:53 -948.395677 0.0144 BFGS: 101 19:04:57 -948.396902 0.0047 BFGS: 102 19:05:01 -948.397576 0.0035 BFGS: 103 19:05:04 -948.397935 0.0038 BFGS: 104 19:05:08 -948.398053 0.0037 BFGS: 105 19:05:10 -948.398079 0.0035 BFGS: 106 19:05:12 -948.398152 0.0029 BFGS: 107 19:05:14 -948.398237 0.0025 BFGS: 108 19:05:16 -948.398345 0.0025 BFGS: 109 19:05:18 -948.398395 0.0013 BFGS: 110 19:05:22 -948.398405 0.0010 BFGS: 111 19:05:26 -948.398407 0.0009 BFGS: 112 19:05:27 -948.398410 0.0008 BFGS: 113 19:05:30 -948.398415 0.0006 BFGS: 114 19:05:31 -948.398423 0.0006 BFGS: 115 19:05:33 -948.398428 0.0004 BFGS: 116 19:05:36 -948.398429 0.0001 BFGS: 117 19:05:38 -948.398430 0.0001 BFGS: 118 19:05:43 -948.398430 0.0001 BFGS: 119 19:05:47 -948.398430 0.0001 BFGS: 120 19:05:50 -948.398430 0.0001 BFGS: 121 19:05:53 -948.398430 0.0001 BFGS: 122 19:05:55 -948.398430 0.0000 BFGS: 123 19:05:59 -948.398430 0.0000 BFGS: 124 19:06:06 -948.398430 0.0000 BFGS: 125 19:06:10 -948.398430 0.0000 BFGS: 126 19:06:15 -948.398430 0.0000 BFGS: 127 19:06:18 -948.398430 0.0000 BFGS: 128 19:06:24 -948.398430 0.0000 BFGS: 129 19:06:29 -948.398430 0.0000 BFGS: 130 19:06:32 -948.398430 0.0000 BFGS: 131 19:06:35 -948.398430 0.0000 BFGS: 132 19:06:40 -948.398430 0.0000 BFGS: 133 19:06:44 -948.398430 0.0000 BFGS: 134 19:06:48 -948.398430 0.0000 BFGS: 135 19:06:54 -948.398430 0.0000 BFGS: 136 19:06:56 -948.398430 0.0000 BFGS: 137 19:06:59 -948.398430 0.0000 BFGS: 138 19:07:01 -948.398430 0.0000 BFGS: 139 19:07:04 -948.398430 0.0000 BFGS: 140 19:07:06 -948.398430 0.0000 BFGS: 141 19:07:09 -948.398430 0.0000 BFGS: 142 19:07:13 -948.398430 0.0000 BFGS: 143 19:07:15 -948.398430 0.0000 BFGS: 144 19:07:18 -948.398430 0.0000 BFGS: 145 19:07:23 -948.398430 0.0000 BFGS: 146 19:07:28 -948.398430 0.0000 BFGS: 147 19:07:33 -948.398430 0.0000 BFGS: 148 19:07:38 -948.398430 0.0000 BFGS: 149 19:07:40 -948.398430 0.0000 BFGS: 150 19:07:43 -948.398430 0.0000 BFGS: 151 19:07:47 -948.398430 0.0000 BFGS: 152 19:07:50 -948.398430 0.0000 BFGS: 153 19:07:54 -948.398430 0.0000 BFGS: 154 19:07:57 -948.398430 0.0000 BFGS: 155 19:08:02 -948.398430 0.0000 BFGS: 156 19:08:05 -948.398430 0.0000 BFGS: 157 19:08:08 -948.398430 0.0000 BFGS: 158 19:08:13 -948.398430 0.0000 BFGS: 159 19:08:20 -948.398430 0.0000 BFGS: 160 19:08:23 -948.398430 0.0000 BFGS: 161 19:08:30 -948.398430 0.0000 BFGS: 162 19:08:35 -948.398430 0.0000 BFGS: 163 19:08:39 -948.398430 0.0000 BFGS: 164 19:08:43 -948.398430 0.0000 BFGS: 165 19:08:47 -948.398430 0.0000 BFGS: 166 19:08:51 -948.398430 0.0000 BFGS: 167 19:08:53 -948.398430 0.0000 BFGS: 168 19:08:56 -948.398430 0.0000 BFGS: 169 19:08:58 -948.398430 0.0000 BFGS: 170 19:09:01 -948.398430 0.0000 BFGS: 171 19:09:04 -948.398430 0.0000 BFGS: 172 19:09:06 -948.398430 0.0000 BFGS: 173 19:09:10 -948.398430 0.0000 BFGS: 174 19:09:14 -948.398430 0.0000 BFGS: 175 19:09:18 -948.398430 0.0000 BFGS: 176 19:09:23 -948.398430 0.0000 BFGS: 177 19:09:24 -948.398430 0.0000 BFGS: 178 19:09:27 -948.398430 0.0000 BFGS: 179 19:09:29 -948.398430 0.0000 BFGS: 180 19:09:31 -948.398430 0.0000 BFGS: 181 19:09:34 -948.398430 0.0000 BFGS: 182 19:09:37 -948.398430 0.0000 BFGS: 183 19:09:40 -948.398430 0.0000 BFGS: 184 19:09:43 -948.398430 0.0000 BFGS: 185 19:09:48 -948.398430 0.0000 BFGS: 186 19:09:52 -948.398430 0.0000 BFGS: 187 19:09:57 -948.398430 0.0000 BFGS: 188 19:10:00 -948.398430 0.0000 BFGS: 189 19:10:02 -948.398430 0.0000 BFGS: 190 19:10:04 -948.398430 0.0000 BFGS: 191 19:10:06 -948.398430 0.0000 BFGS: 192 19:10:08 -948.398430 0.0000 BFGS: 193 19:10:12 -948.398430 0.0000 BFGS: 194 19:10:16 -948.398430 0.0000 BFGS: 195 19:10:20 -948.398430 0.0000 BFGS: 196 19:10:22 -948.398430 0.0000 BFGS: 197 19:10:23 -948.398430 0.0000 BFGS: 198 19:10:26 -948.398430 0.0000 BFGS: 199 19:10:28 -948.398430 0.0000 BFGS: 200 19:10:32 -948.398430 0.0000 BFGS: 201 19:10:34 -948.398430 0.0000 BFGS: 202 19:10:36 -948.398430 0.0000 BFGS: 203 19:10:37 -948.398430 0.0000 BFGS: 204 19:10:40 -948.398430 0.0000 BFGS: 205 19:10:42 -948.398430 0.0000 BFGS: 206 19:10:44 -948.398430 0.0000 BFGS: 207 19:10:46 -948.398430 0.0000 BFGS: 208 19:10:48 -948.398430 0.0000 BFGS: 209 19:10:50 -948.398430 0.0000 BFGS: 210 19:10:53 -948.398430 0.0000 BFGS: 211 19:10:56 -948.398430 0.0000 BFGS: 212 19:11:01 -948.398430 0.0000 BFGS: 213 19:11:04 -948.398430 0.0000 BFGS: 214 19:11:09 -948.398430 0.0000 BFGS: 215 19:11:11 -948.398430 0.0000 BFGS: 216 19:11:14 -948.398430 0.0000 BFGS: 217 19:11:17 -948.398430 0.0000 BFGS: 218 19:11:20 -948.398430 0.0000 BFGS: 219 19:11:23 -948.398430 0.0000 BFGS: 220 19:11:26 -948.398430 0.0000 BFGS: 221 19:11:30 -948.398430 0.0000 BFGS: 222 19:11:33 -948.398430 0.0000 BFGS: 223 19:11:37 -948.398430 0.0000 BFGS: 224 19:11:41 -948.398430 0.0000 BFGS: 225 19:11:46 -948.398430 0.0000 BFGS: 226 19:11:50 -948.398430 0.0000 BFGS: 227 19:11:54 -948.398430 0.0000 BFGS: 228 19:12:00 -948.398430 0.0000 BFGS: 229 19:12:05 -948.398430 0.0000 BFGS: 230 19:12:10 -948.398430 0.0000 BFGS: 231 19:12:13 -948.398430 0.0000 BFGS: 232 19:12:15 -948.398430 0.0000 BFGS: 233 19:12:17 -948.398430 0.0000 BFGS: 234 19:12:19 -948.398430 0.0000 BFGS: 235 19:12:22 -948.398430 0.0000 BFGS: 236 19:12:26 -948.398430 0.0000 Minimization converged after 236 steps. Maximum force component: 5.739429042407119e-09 eV/Angstrom Maximum stress component: 5.8830141145349406e-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([[18.654757001472827, -5.896418342636336e-33, -5.707925281151283e-33], [-1.8453319036451774e-32, 18.654757001472827, 1.0130165901627717e-19], [5.494095534031054e-33, 1.013016590162756e-19, 18.654757001472827]]) forces = [[ 5.03309132e-09 5.03309132e-09 5.03309132e-09] [-5.03309132e-09 -5.03309132e-09 5.03309132e-09] [-5.03309132e-09 5.03309132e-09 -5.03309132e-09] ... [-2.84395356e-09 9.58073470e-31 -4.21552327e-30] [-2.84395356e-09 -5.36521143e-31 3.83229388e-30] [ 2.84395356e-09 3.00835069e-30 4.80952882e-30]] stress = [-5.88301411e-12 -5.88301411e-12 -5.88301411e-12 -1.25844712e-29 -5.86693814e-61 4.49725482e-61] energy per atom = -2.279803918225837 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0