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 03:39:48 -938.037610 0.520897 BFGS: 1 03:39:50 -938.380157 0.508688 BFGS: 2 03:39:52 -940.117767 0.428521 BFGS: 3 03:39:53 -941.051943 0.350359 BFGS: 4 03:39:55 -941.408168 0.279995 BFGS: 5 03:39:56 -941.538925 0.281998 BFGS: 6 03:39:58 -941.943270 0.269990 BFGS: 7 03:40:00 -942.340071 0.218734 BFGS: 8 03:40:02 -942.700497 0.209048 BFGS: 9 03:40:04 -942.983523 0.262982 BFGS: 10 03:40:05 -943.132108 0.328515 BFGS: 11 03:40:07 -943.329008 0.326912 BFGS: 12 03:40:09 -943.646540 0.250969 BFGS: 13 03:40:11 -943.935163 0.282472 BFGS: 14 03:40:13 -944.152144 0.263962 BFGS: 15 03:40:15 -944.314356 0.211056 BFGS: 16 03:40:16 -944.436759 0.221453 BFGS: 17 03:40:18 -944.680803 0.250935 BFGS: 18 03:40:20 -944.997077 0.301835 BFGS: 19 03:40:22 -945.398850 0.357461 BFGS: 20 03:40:24 -945.728309 0.337210 BFGS: 21 03:40:26 -945.881217 0.271354 BFGS: 22 03:40:28 -945.983472 0.188837 BFGS: 23 03:40:29 -946.104856 0.117913 BFGS: 24 03:40:31 -946.251206 0.157577 BFGS: 25 03:40:33 -946.359481 0.150310 BFGS: 26 03:40:35 -946.423198 0.154578 BFGS: 27 03:40:36 -946.486900 0.136784 BFGS: 28 03:40:38 -946.607062 0.146241 BFGS: 29 03:40:40 -946.783119 0.135981 BFGS: 30 03:40:42 -946.951615 0.104152 BFGS: 31 03:40:44 -947.045982 0.118090 BFGS: 32 03:40:45 -947.100065 0.144085 BFGS: 33 03:40:47 -947.144240 0.161148 BFGS: 34 03:40:49 -947.277659 0.192678 BFGS: 35 03:40:51 -947.442662 0.202766 BFGS: 36 03:40:53 -947.576049 0.184533 BFGS: 37 03:40:54 -947.698767 0.151903 BFGS: 38 03:40:56 -947.800342 0.164700 BFGS: 39 03:40:58 -947.870852 0.151989 BFGS: 40 03:41:00 -947.906274 0.122075 BFGS: 41 03:41:02 -947.957118 0.079833 BFGS: 42 03:41:03 -948.016809 0.088464 BFGS: 43 03:41:05 -948.067781 0.097056 BFGS: 44 03:41:07 -948.098729 0.118110 BFGS: 45 03:41:09 -948.123553 0.107489 BFGS: 46 03:41:10 -948.160164 0.088083 BFGS: 47 03:41:12 -948.206074 0.074944 BFGS: 48 03:41:14 -948.239828 0.046098 BFGS: 49 03:41:16 -948.252313 0.044665 BFGS: 50 03:41:17 -948.256824 0.044631 BFGS: 51 03:41:19 -948.261745 0.044561 BFGS: 52 03:41:21 -948.269863 0.044314 BFGS: 53 03:41:23 -948.277738 0.043966 BFGS: 54 03:41:25 -948.281709 0.043688 BFGS: 55 03:41:26 -948.282884 0.043627 BFGS: 56 03:41:28 -948.283678 0.043572 BFGS: 57 03:41:30 -948.285314 0.043479 BFGS: 58 03:41:32 -948.287936 0.043230 BFGS: 59 03:41:33 -948.290579 0.042922 BFGS: 60 03:41:35 -948.291807 0.042700 BFGS: 61 03:41:37 -948.292160 0.042654 BFGS: 62 03:41:39 -948.292419 0.042611 BFGS: 63 03:41:41 -948.293071 0.042492 BFGS: 64 03:41:42 -948.294494 0.042158 BFGS: 65 03:41:44 -948.297257 0.041401 BFGS: 66 03:41:46 -948.300631 0.040385 BFGS: 67 03:41:48 -948.303803 0.039379 BFGS: 68 03:41:50 -948.306694 0.038362 BFGS: 69 03:41:52 -948.309412 0.041153 BFGS: 70 03:41:54 -948.312413 0.039577 BFGS: 71 03:41:56 -948.315889 0.035142 BFGS: 72 03:41:58 -948.319750 0.033793 BFGS: 73 03:42:00 -948.323833 0.032538 BFGS: 74 03:42:02 -948.327973 0.031256 BFGS: 75 03:42:03 -948.332018 0.030593 BFGS: 76 03:42:05 -948.335851 0.030922 BFGS: 77 03:42:07 -948.339407 0.031011 BFGS: 78 03:42:09 -948.342669 0.031310 BFGS: 79 03:42:11 -948.345671 0.034726 BFGS: 80 03:42:12 -948.348471 0.037718 BFGS: 81 03:42:14 -948.351145 0.040262 BFGS: 82 03:42:16 -948.353763 0.042350 BFGS: 83 03:42:18 -948.356382 0.043981 BFGS: 84 03:42:19 -948.359043 0.045159 BFGS: 85 03:42:21 -948.361768 0.045888 BFGS: 86 03:42:23 -948.364567 0.046168 BFGS: 87 03:42:25 -948.367437 0.045995 BFGS: 88 03:42:26 -948.370361 0.045354 BFGS: 89 03:42:28 -948.373317 0.044223 BFGS: 90 03:42:30 -948.376268 0.042563 BFGS: 91 03:42:32 -948.379166 0.040316 BFGS: 92 03:42:33 -948.381950 0.037389 BFGS: 93 03:42:35 -948.384542 0.033619 BFGS: 94 03:42:37 -948.386845 0.028684 BFGS: 95 03:42:39 -948.388728 0.021677 BFGS: 96 03:42:41 -948.389732 0.021637 BFGS: 97 03:42:42 -948.390990 0.026226 BFGS: 98 03:42:44 -948.392737 0.027609 BFGS: 99 03:42:46 -948.394279 0.023116 BFGS: 100 03:42:48 -948.395677 0.014421 BFGS: 101 03:42:49 -948.396902 0.004744 BFGS: 102 03:42:51 -948.397576 0.003470 BFGS: 103 03:42:53 -948.397935 0.003757 BFGS: 104 03:42:54 -948.398053 0.003675 BFGS: 105 03:42:56 -948.398079 0.003500 BFGS: 106 03:42:58 -948.398152 0.002871 BFGS: 107 03:43:00 -948.398237 0.002523 BFGS: 108 03:43:01 -948.398345 0.002478 BFGS: 109 03:43:03 -948.398395 0.001270 BFGS: 110 03:43:05 -948.398405 0.001049 BFGS: 111 03:43:07 -948.398407 0.000925 BFGS: 112 03:43:08 -948.398410 0.000768 BFGS: 113 03:43:10 -948.398415 0.000588 BFGS: 114 03:43:11 -948.398423 0.000632 BFGS: 115 03:43:13 -948.398428 0.000363 BFGS: 116 03:43:14 -948.398429 0.000147 BFGS: 117 03:43:16 -948.398430 0.000102 BFGS: 118 03:43:18 -948.398430 0.000109 BFGS: 119 03:43:20 -948.398430 0.000117 BFGS: 120 03:43:22 -948.398430 0.000107 BFGS: 121 03:43:24 -948.398430 0.000070 BFGS: 122 03:43:26 -948.398430 0.000048 BFGS: 123 03:43:28 -948.398430 0.000041 BFGS: 124 03:43:30 -948.398430 0.000033 BFGS: 125 03:43:32 -948.398430 0.000025 BFGS: 126 03:43:34 -948.398430 0.000023 BFGS: 127 03:43:36 -948.398430 0.000023 BFGS: 128 03:43:38 -948.398430 0.000018 BFGS: 129 03:43:40 -948.398430 0.000009 BFGS: 130 03:43:42 -948.398430 0.000003 BFGS: 131 03:43:44 -948.398430 0.000002 BFGS: 132 03:43:45 -948.398430 0.000002 BFGS: 133 03:43:47 -948.398430 0.000001 BFGS: 134 03:43:49 -948.398430 0.000002 BFGS: 135 03:43:51 -948.398430 0.000001 BFGS: 136 03:43:53 -948.398430 0.000001 BFGS: 137 03:43:55 -948.398430 0.000000 BFGS: 138 03:43:57 -948.398430 0.000000 BFGS: 139 03:43:59 -948.398430 0.000000 BFGS: 140 03:44:01 -948.398430 0.000000 BFGS: 141 03:44:02 -948.398430 0.000000 BFGS: 142 03:44:04 -948.398430 0.000000 BFGS: 143 03:44:06 -948.398430 0.000000 BFGS: 144 03:44:08 -948.398430 0.000000 BFGS: 145 03:44:10 -948.398430 0.000000 BFGS: 146 03:44:12 -948.398430 0.000000 BFGS: 147 03:44:14 -948.398430 0.000000 BFGS: 148 03:44:16 -948.398430 0.000000 BFGS: 149 03:44:18 -948.398430 0.000000 BFGS: 150 03:44:20 -948.398430 0.000000 BFGS: 151 03:44:22 -948.398430 0.000000 BFGS: 152 03:44:24 -948.398430 0.000000 BFGS: 153 03:44:26 -948.398430 0.000000 BFGS: 154 03:44:28 -948.398430 0.000000 BFGS: 155 03:44:29 -948.398430 0.000000 BFGS: 156 03:44:31 -948.398430 0.000000 BFGS: 157 03:44:33 -948.398430 0.000000 BFGS: 158 03:44:35 -948.398430 0.000000 BFGS: 159 03:44:37 -948.398430 0.000000 BFGS: 160 03:44:39 -948.398430 0.000000 BFGS: 161 03:44:41 -948.398430 0.000000 BFGS: 162 03:44:43 -948.398430 0.000000 BFGS: 163 03:44:44 -948.398430 0.000000 BFGS: 164 03:44:46 -948.398430 0.000000 BFGS: 165 03:44:48 -948.398430 0.000000 BFGS: 166 03:44:49 -948.398430 0.000000 BFGS: 167 03:44:51 -948.398430 0.000000 BFGS: 168 03:44:53 -948.398430 0.000000 BFGS: 169 03:44:55 -948.398430 0.000000 BFGS: 170 03:44:57 -948.398430 0.000000 BFGS: 171 03:44:59 -948.398430 0.000000 BFGS: 172 03:45:00 -948.398430 0.000000 BFGS: 173 03:45:02 -948.398430 0.000000 BFGS: 174 03:45:04 -948.398430 0.000000 BFGS: 175 03:45:06 -948.398430 0.000000 BFGS: 176 03:45:08 -948.398430 0.000000 BFGS: 177 03:45:10 -948.398430 0.000000 BFGS: 178 03:45:12 -948.398430 0.000000 BFGS: 179 03:45:14 -948.398430 0.000000 BFGS: 180 03:45:16 -948.398430 0.000000 BFGS: 181 03:45:18 -948.398430 0.000000 BFGS: 182 03:45:20 -948.398430 0.000000 BFGS: 183 03:45:21 -948.398430 0.000000 BFGS: 184 03:45:23 -948.398430 0.000000 BFGS: 185 03:45:25 -948.398430 0.000000 BFGS: 186 03:45:27 -948.398430 0.000000 BFGS: 187 03:45:29 -948.398430 0.000000 BFGS: 188 03:45:30 -948.398430 0.000000 BFGS: 189 03:45:32 -948.398430 0.000000 BFGS: 190 03:45:34 -948.398430 0.000000 BFGS: 191 03:45:36 -948.398430 0.000000 BFGS: 192 03:45:38 -948.398430 0.000000 BFGS: 193 03:45:40 -948.398430 0.000000 BFGS: 194 03:45:41 -948.398430 0.000000 BFGS: 195 03:45:43 -948.398430 0.000000 BFGS: 196 03:45:45 -948.398430 0.000000 BFGS: 197 03:45:46 -948.398430 0.000000 BFGS: 198 03:45:48 -948.398430 0.000000 BFGS: 199 03:45:50 -948.398430 0.000000 BFGS: 200 03:45:52 -948.398430 0.000000 BFGS: 201 03:45:54 -948.398430 0.000000 BFGS: 202 03:45:55 -948.398430 0.000000 BFGS: 203 03:45:57 -948.398430 0.000000 BFGS: 204 03:45:59 -948.398430 0.000000 BFGS: 205 03:46:01 -948.398430 0.000000 BFGS: 206 03:46:02 -948.398430 0.000000 BFGS: 207 03:46:04 -948.398430 0.000000 BFGS: 208 03:46:05 -948.398430 0.000000 BFGS: 209 03:46:07 -948.398430 0.000000 BFGS: 210 03:46:09 -948.398430 0.000000 BFGS: 211 03:46:11 -948.398430 0.000000 BFGS: 212 03:46:12 -948.398430 0.000000 BFGS: 213 03:46:14 -948.398430 0.000000 BFGS: 214 03:46:16 -948.398430 0.000000 BFGS: 215 03:46:18 -948.398430 0.000000 BFGS: 216 03:46:20 -948.398430 0.000000 BFGS: 217 03:46:21 -948.398430 0.000000 BFGS: 218 03:46:23 -948.398430 0.000000 BFGS: 219 03:46:25 -948.398430 0.000000 BFGS: 220 03:46:27 -948.398430 0.000000 BFGS: 221 03:46:29 -948.398430 0.000000 BFGS: 222 03:46:31 -948.398430 0.000000 BFGS: 223 03:46:33 -948.398430 0.000000 BFGS: 224 03:46:34 -948.398430 0.000000 BFGS: 225 03:46:36 -948.398430 0.000000 BFGS: 226 03:46:38 -948.398430 0.000000 BFGS: 227 03:46:40 -948.398430 0.000000 BFGS: 228 03:46:42 -948.398430 0.000000 BFGS: 229 03:46:44 -948.398430 0.000000 BFGS: 230 03:46:46 -948.398430 0.000000 BFGS: 231 03:46:48 -948.398430 0.000000 BFGS: 232 03:46:50 -948.398430 0.000000 BFGS: 233 03:46:52 -948.398430 0.000000 BFGS: 234 03:46:54 -948.398430 0.000000 BFGS: 235 03:46:56 -948.398430 0.000000 BFGS: 236 03:46:58 -948.398430 0.000000 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