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