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 19:04:22 -938.037610 0.520897 BFGS: 1 19:04:27 -938.380157 0.508688 BFGS: 2 19:04:36 -940.117767 0.428521 BFGS: 3 19:04:45 -941.051943 0.350359 BFGS: 4 19:04:58 -941.408168 0.279995 BFGS: 5 19:05:07 -941.538925 0.281998 BFGS: 6 19:05:20 -941.943270 0.269990 BFGS: 7 19:05:29 -942.340071 0.218734 BFGS: 8 19:05:40 -942.700497 0.209048 BFGS: 9 19:05:53 -942.983523 0.262982 BFGS: 10 19:06:03 -943.132108 0.328515 BFGS: 11 19:06:09 -943.329008 0.326912 BFGS: 12 19:06:19 -943.646540 0.250969 BFGS: 13 19:06:23 -943.935163 0.282472 BFGS: 14 19:06:30 -944.152144 0.263962 BFGS: 15 19:06:34 -944.314356 0.211056 BFGS: 16 19:06:39 -944.436759 0.221453 BFGS: 17 19:06:45 -944.680803 0.250935 BFGS: 18 19:06:57 -944.997077 0.301835 BFGS: 19 19:07:02 -945.398850 0.357461 BFGS: 20 19:07:05 -945.728309 0.337210 BFGS: 21 19:07:10 -945.881217 0.271354 BFGS: 22 19:07:18 -945.983472 0.188837 BFGS: 23 19:07:23 -946.104856 0.117913 BFGS: 24 19:07:26 -946.251206 0.157577 BFGS: 25 19:07:31 -946.359481 0.150310 BFGS: 26 19:07:35 -946.423198 0.154578 BFGS: 27 19:07:38 -946.486900 0.136784 BFGS: 28 19:07:41 -946.607062 0.146241 BFGS: 29 19:07:45 -946.783119 0.135981 BFGS: 30 19:07:48 -946.951615 0.104152 BFGS: 31 19:07:52 -947.045982 0.118090 BFGS: 32 19:07:54 -947.100065 0.144085 BFGS: 33 19:07:59 -947.144240 0.161148 BFGS: 34 19:08:04 -947.277659 0.192678 BFGS: 35 19:08:10 -947.442662 0.202766 BFGS: 36 19:08:14 -947.576049 0.184533 BFGS: 37 19:08:19 -947.698766 0.151903 BFGS: 38 19:08:27 -947.800342 0.164700 BFGS: 39 19:08:31 -947.870852 0.151989 BFGS: 40 19:08:37 -947.906274 0.122075 BFGS: 41 19:08:40 -947.957118 0.079833 BFGS: 42 19:08:44 -948.016809 0.088464 BFGS: 43 19:08:48 -948.067781 0.097056 BFGS: 44 19:08:55 -948.098729 0.118110 BFGS: 45 19:09:02 -948.123553 0.107489 BFGS: 46 19:09:06 -948.160164 0.088083 BFGS: 47 19:09:11 -948.206074 0.074944 BFGS: 48 19:09:16 -948.239828 0.046098 BFGS: 49 19:09:22 -948.252313 0.044665 BFGS: 50 19:09:26 -948.256824 0.044631 BFGS: 51 19:09:28 -948.261745 0.044561 BFGS: 52 19:09:32 -948.269863 0.044314 BFGS: 53 19:09:37 -948.277738 0.043966 BFGS: 54 19:09:45 -948.281709 0.043688 BFGS: 55 19:09:50 -948.282884 0.043627 BFGS: 56 19:09:55 -948.283678 0.043572 BFGS: 57 19:09:58 -948.285314 0.043479 BFGS: 58 19:10:03 -948.287936 0.043230 BFGS: 59 19:10:06 -948.290579 0.042922 BFGS: 60 19:10:11 -948.291807 0.042700 BFGS: 61 19:10:15 -948.292160 0.042654 BFGS: 62 19:10:20 -948.292419 0.042611 BFGS: 63 19:10:24 -948.293071 0.042492 BFGS: 64 19:10:27 -948.294494 0.042158 BFGS: 65 19:10:31 -948.297257 0.041401 BFGS: 66 19:10:36 -948.300631 0.040385 BFGS: 67 19:10:39 -948.303803 0.039379 BFGS: 68 19:10:43 -948.306694 0.038362 BFGS: 69 19:10:47 -948.309412 0.041153 BFGS: 70 19:10:51 -948.312413 0.039577 BFGS: 71 19:10:56 -948.315889 0.035142 BFGS: 72 19:10:59 -948.319750 0.033793 BFGS: 73 19:11:07 -948.323833 0.032538 BFGS: 74 19:11:14 -948.327973 0.031256 BFGS: 75 19:11:20 -948.332018 0.030593 BFGS: 76 19:11:24 -948.335851 0.030922 BFGS: 77 19:11:27 -948.339407 0.031011 BFGS: 78 19:11:32 -948.342669 0.031310 BFGS: 79 19:11:36 -948.345671 0.034726 BFGS: 80 19:11:40 -948.348471 0.037718 BFGS: 81 19:11:45 -948.351145 0.040262 BFGS: 82 19:11:48 -948.353763 0.042350 BFGS: 83 19:11:54 -948.356382 0.043981 BFGS: 84 19:12:03 -948.359043 0.045159 BFGS: 85 19:12:09 -948.361768 0.045888 BFGS: 86 19:12:13 -948.364567 0.046168 BFGS: 87 19:12:17 -948.367437 0.045995 BFGS: 88 19:12:22 -948.370361 0.045354 BFGS: 89 19:12:24 -948.373317 0.044223 BFGS: 90 19:12:28 -948.376268 0.042563 BFGS: 91 19:12:31 -948.379166 0.040316 BFGS: 92 19:12:39 -948.381950 0.037389 BFGS: 93 19:12:44 -948.384542 0.033619 BFGS: 94 19:12:48 -948.386845 0.028684 BFGS: 95 19:12:54 -948.388728 0.021677 BFGS: 96 19:13:03 -948.389732 0.021637 BFGS: 97 19:13:06 -948.390990 0.026226 BFGS: 98 19:13:09 -948.392737 0.027609 BFGS: 99 19:13:11 -948.394279 0.023116 BFGS: 100 19:13:17 -948.395677 0.014421 BFGS: 101 19:13:22 -948.396902 0.004744 BFGS: 102 19:13:26 -948.397576 0.003470 BFGS: 103 19:13:32 -948.397935 0.003757 BFGS: 104 19:13:37 -948.398053 0.003675 BFGS: 105 19:13:40 -948.398079 0.003500 BFGS: 106 19:13:43 -948.398152 0.002871 BFGS: 107 19:13:47 -948.398237 0.002523 BFGS: 108 19:13:52 -948.398345 0.002478 BFGS: 109 19:13:55 -948.398395 0.001270 BFGS: 110 19:14:00 -948.398405 0.001049 BFGS: 111 19:14:03 -948.398407 0.000925 BFGS: 112 19:14:06 -948.398410 0.000768 BFGS: 113 19:14:09 -948.398415 0.000588 BFGS: 114 19:14:11 -948.398423 0.000632 BFGS: 115 19:14:15 -948.398428 0.000363 BFGS: 116 19:14:19 -948.398429 0.000147 BFGS: 117 19:14:22 -948.398430 0.000102 BFGS: 118 19:14:26 -948.398430 0.000109 BFGS: 119 19:14:29 -948.398430 0.000117 BFGS: 120 19:14:32 -948.398430 0.000107 BFGS: 121 19:14:36 -948.398430 0.000070 BFGS: 122 19:14:40 -948.398430 0.000048 BFGS: 123 19:14:44 -948.398430 0.000041 BFGS: 124 19:14:48 -948.398430 0.000033 BFGS: 125 19:14:52 -948.398430 0.000025 BFGS: 126 19:14:55 -948.398430 0.000023 BFGS: 127 19:15:01 -948.398430 0.000023 BFGS: 128 19:15:05 -948.398430 0.000018 BFGS: 129 19:15:09 -948.398430 0.000009 BFGS: 130 19:15:12 -948.398430 0.000003 BFGS: 131 19:15:16 -948.398430 0.000002 BFGS: 132 19:15:19 -948.398430 0.000002 BFGS: 133 19:15:23 -948.398430 0.000001 BFGS: 134 19:15:27 -948.398430 0.000002 BFGS: 135 19:15:31 -948.398430 0.000001 BFGS: 136 19:15:35 -948.398430 0.000001 BFGS: 137 19:15:38 -948.398430 0.000000 BFGS: 138 19:15:42 -948.398430 0.000000 BFGS: 139 19:15:46 -948.398430 0.000000 BFGS: 140 19:15:51 -948.398430 0.000000 BFGS: 141 19:15:55 -948.398430 0.000000 BFGS: 142 19:15:57 -948.398430 0.000000 BFGS: 143 19:16:01 -948.398430 0.000000 BFGS: 144 19:16:06 -948.398430 0.000000 BFGS: 145 19:16:09 -948.398430 0.000000 BFGS: 146 19:16:15 -948.398430 0.000000 BFGS: 147 19:16:24 -948.398430 0.000000 BFGS: 148 19:16:30 -948.398430 0.000000 BFGS: 149 19:16:37 -948.398430 0.000000 BFGS: 150 19:16:45 -948.398430 0.000000 BFGS: 151 19:16:51 -948.398430 0.000000 BFGS: 152 19:16:54 -948.398430 0.000000 BFGS: 153 19:16:58 -948.398430 0.000000 BFGS: 154 19:17:01 -948.398430 0.000000 BFGS: 155 19:17:04 -948.398430 0.000000 BFGS: 156 19:17:07 -948.398430 0.000000 BFGS: 157 19:17:11 -948.398430 0.000000 BFGS: 158 19:17:14 -948.398430 0.000000 BFGS: 159 19:17:18 -948.398430 0.000000 BFGS: 160 19:17:23 -948.398430 0.000000 BFGS: 161 19:17:28 -948.398430 0.000000 BFGS: 162 19:17:30 -948.398430 0.000000 BFGS: 163 19:17:34 -948.398430 0.000000 BFGS: 164 19:17:39 -948.398430 0.000000 BFGS: 165 19:17:42 -948.398430 0.000000 BFGS: 166 19:17:45 -948.398430 0.000000 BFGS: 167 19:17:48 -948.398430 0.000000 BFGS: 168 19:17:52 -948.398430 0.000000 BFGS: 169 19:17:55 -948.398430 0.000000 BFGS: 170 19:17:57 -948.398430 0.000000 BFGS: 171 19:18:00 -948.398430 0.000000 BFGS: 172 19:18:04 -948.398430 0.000000 BFGS: 173 19:18:08 -948.398430 0.000000 BFGS: 174 19:18:12 -948.398430 0.000000 BFGS: 175 19:18:16 -948.398430 0.000000 BFGS: 176 19:18:20 -948.398430 0.000000 BFGS: 177 19:18:23 -948.398430 0.000000 BFGS: 178 19:18:27 -948.398430 0.000000 BFGS: 179 19:18:30 -948.398430 0.000000 BFGS: 180 19:18:34 -948.398430 0.000000 BFGS: 181 19:18:38 -948.398430 0.000000 BFGS: 182 19:18:42 -948.398430 0.000000 BFGS: 183 19:18:44 -948.398430 0.000000 BFGS: 184 19:18:48 -948.398430 0.000000 BFGS: 185 19:18:52 -948.398430 0.000000 BFGS: 186 19:18:55 -948.398430 0.000000 BFGS: 187 19:19:00 -948.398430 0.000000 BFGS: 188 19:19:04 -948.398430 0.000000 BFGS: 189 19:19:07 -948.398430 0.000000 BFGS: 190 19:19:11 -948.398430 0.000000 BFGS: 191 19:19:14 -948.398430 0.000000 BFGS: 192 19:19:17 -948.398430 0.000000 BFGS: 193 19:19:19 -948.398430 0.000000 BFGS: 194 19:19:22 -948.398430 0.000000 BFGS: 195 19:19:26 -948.398430 0.000000 BFGS: 196 19:19:29 -948.398430 0.000000 BFGS: 197 19:19:33 -948.398430 0.000000 BFGS: 198 19:19:36 -948.398430 0.000000 BFGS: 199 19:19:42 -948.398430 0.000000 BFGS: 200 19:19:47 -948.398430 0.000000 BFGS: 201 19:19:56 -948.398430 0.000000 BFGS: 202 19:20:08 -948.398430 0.000000 BFGS: 203 19:20:13 -948.398430 0.000000 BFGS: 204 19:20:17 -948.398430 0.000000 BFGS: 205 19:20:22 -948.398430 0.000000 BFGS: 206 19:20:26 -948.398430 0.000000 BFGS: 207 19:20:32 -948.398430 0.000000 BFGS: 208 19:20:35 -948.398430 0.000000 BFGS: 209 19:20:40 -948.398430 0.000000 BFGS: 210 19:20:48 -948.398430 0.000000 BFGS: 211 19:20:52 -948.398430 0.000000 BFGS: 212 19:20:57 -948.398430 0.000000 BFGS: 213 19:21:01 -948.398430 0.000000 BFGS: 214 19:21:06 -948.398430 0.000000 BFGS: 215 19:21:10 -948.398430 0.000000 BFGS: 216 19:21:15 -948.398430 0.000000 BFGS: 217 19:21:23 -948.398430 0.000000 BFGS: 218 19:21:33 -948.398430 0.000000 BFGS: 219 19:21:36 -948.398430 0.000000 BFGS: 220 19:21:40 -948.398430 0.000000 BFGS: 221 19:21:43 -948.398430 0.000000 BFGS: 222 19:21:47 -948.398430 0.000000 BFGS: 223 19:21:51 -948.398430 0.000000 BFGS: 224 19:21:54 -948.398430 0.000000 BFGS: 225 19:21:58 -948.398430 0.000000 BFGS: 226 19:22:00 -948.398430 0.000000 BFGS: 227 19:22:03 -948.398430 0.000000 BFGS: 228 19:22:09 -948.398430 0.000000 BFGS: 229 19:22:15 -948.398430 0.000000 BFGS: 230 19:22:18 -948.398430 0.000000 BFGS: 231 19:22:25 -948.398430 0.000000 BFGS: 232 19:22:32 -948.398430 0.000000 BFGS: 233 19:22:44 -948.398430 0.000000 BFGS: 234 19:22:49 -948.398430 0.000000 BFGS: 235 19:22:52 -948.398430 0.000000 BFGS: 236 19:22:54 -948.398430 0.000000 Minimization converged after 236 steps. Maximum force component: 5.739437276737968e-09 eV/Angstrom Maximum stress component: 5.883177833272287e-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, -1.090588766760596e-31, 6.698475473797171e-32], [-6.950360359003138e-32, 18.65475700147275, -8.081054160375933e-19], [-4.7172901236522297e-32, -8.081054160374968e-19, 18.65475700147275]]) forces = [[ 5.03309298e-09 5.03309298e-09 5.03309298e-09] [-5.03309298e-09 -5.03309298e-09 5.03309298e-09] [-5.03309298e-09 5.03309298e-09 -5.03309298e-09] ... [-2.84396013e-09 4.40713796e-31 -1.24549551e-30] [-2.84396013e-09 -1.07304229e-30 -5.74844082e-31] [ 2.84396013e-09 4.40713796e-31 -4.21552327e-31]] stress = [-5.88317783e-12 -5.88317783e-12 -5.88317783e-12 2.37113568e-29 9.44517479e-35 -7.71447446e-52] energy per atom = -2.2798039182258396 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0