element(s): ['Li', 'Si'] AFLOW prototype label: A22B5_cF432_216_abcd6efg4h_2efg Parameter names: ['a', 'x5', 'x6', 'x7', 'x8', 'x9', 'x10', 'x11', 'x12', 'x13', 'x14', 'x15', 'x16', 'x17', 'z17', 'x18', 'z18', 'x19', 'z19', 'x20', 'z20'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['18.6601', '0.5764152', '0.33281168', '0.17316552', '0.074611616', '0.91775351', '0.82121268', '0.66156407', '0.41665154', '0.33263932', '0.82449718', '0.9222789', '0.074187784', '0.83569487', '0.50026751', '0.84056443', '0.0085759579', '0.91132729', '0.2569841', '0.91242955', '0.75659105'] 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', 'Li', 'Li', 'Li', 'Li', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0.25 0.25 0.25 ] [0.75 0.75 0.75 ] [0.5764152 0.5764152 0.5764152 ] [0.33281168 0.33281168 0.33281168] [0.17316552 0.17316552 0.17316552] [0.07461162 0.07461162 0.07461162] [0.91775351 0.91775351 0.91775351] [0.82121268 0.82121268 0.82121268] [0.33263932 0. 0. ] [0.9222789 0.25 0.25 ] [0.33569487 0.33569487 0.50026751] [0.34056443 0.34056443 0.00857596] [0.41132729 0.41132729 0.2569841 ] [0.41242955 0.41242955 0.75659105] [0.66156407 0.66156407 0.66156407] [0.41665154 0.41665154 0.41665154] [0.82449718 0. 0. ] [0.07418778 0.25 0.25 ]] spacegroup = 216 cell = [[18.6601, 0, 0], [0, 18.6601, 0], [0, 0, 18.6601]] ========================================= Step Time Energy fmax BFGS: 0 19:04:38 -971.904609 0.581804 BFGS: 1 19:04:57 -972.406735 0.528050 BFGS: 2 19:05:41 -974.981949 0.393229 BFGS: 3 19:06:03 -976.749654 0.384699 BFGS: 4 19:06:24 -977.699097 0.377773 BFGS: 5 19:06:38 -978.100076 0.447555 BFGS: 6 19:07:01 -978.447251 0.456578 BFGS: 7 19:07:21 -979.051506 0.349119 BFGS: 8 19:07:45 -979.615113 0.148675 BFGS: 9 19:08:13 -979.809566 0.136756 BFGS: 10 19:08:26 -979.872088 0.136992 BFGS: 11 19:08:46 -979.922388 0.145284 BFGS: 12 19:08:57 -980.026332 0.113713 BFGS: 13 19:09:09 -980.114996 0.081345 BFGS: 14 19:09:19 -980.157800 0.057606 BFGS: 15 19:09:37 -980.169745 0.057511 BFGS: 16 19:09:47 -980.182359 0.065175 BFGS: 17 19:10:05 -980.205720 0.064753 BFGS: 18 19:10:18 -980.237313 0.059461 BFGS: 19 19:10:25 -980.261424 0.060814 BFGS: 20 19:10:40 -980.269536 0.061355 BFGS: 21 19:10:54 -980.271584 0.061370 BFGS: 22 19:11:11 -980.273460 0.061314 BFGS: 23 19:11:22 -980.276712 0.061232 BFGS: 24 19:11:31 -980.280114 0.061191 BFGS: 25 19:11:43 -980.282383 0.061199 BFGS: 26 19:11:55 -980.283687 0.061196 BFGS: 27 19:12:10 -980.285233 0.061134 BFGS: 28 19:12:21 -980.287988 0.060913 BFGS: 29 19:12:34 -980.291737 0.060455 BFGS: 30 19:12:43 -980.294811 0.059913 BFGS: 31 19:12:56 -980.296318 0.059570 BFGS: 32 19:13:07 -980.297292 0.059361 BFGS: 33 19:13:15 -980.298991 0.059001 BFGS: 34 19:13:21 -980.302539 0.058194 BFGS: 35 19:13:30 -980.308139 0.056842 BFGS: 36 19:13:42 -980.313367 0.055595 BFGS: 37 19:13:55 -980.318183 0.054422 BFGS: 38 19:14:16 -980.322198 0.053305 BFGS: 39 19:14:29 -980.325528 0.052219 BFGS: 40 19:14:39 -980.329197 0.051129 BFGS: 41 19:14:46 -980.333802 0.050010 BFGS: 42 19:14:57 -980.339211 0.048862 BFGS: 43 19:15:04 -980.345178 0.048236 BFGS: 44 19:15:12 -980.351503 0.048025 BFGS: 45 19:15:20 -980.358029 0.047360 BFGS: 46 19:15:32 -980.364631 0.046367 BFGS: 47 19:15:37 -980.371205 0.045137 BFGS: 48 19:15:44 -980.377676 0.043740 BFGS: 49 19:15:54 -980.383984 0.042231 BFGS: 50 19:16:07 -980.390092 0.040648 BFGS: 51 19:16:17 -980.395975 0.039022 BFGS: 52 19:16:28 -980.401624 0.037375 BFGS: 53 19:16:40 -980.407036 0.037106 BFGS: 54 19:16:54 -980.412214 0.036689 BFGS: 55 19:17:03 -980.417168 0.036093 BFGS: 56 19:17:18 -980.421908 0.035336 BFGS: 57 19:17:32 -980.426448 0.034433 BFGS: 58 19:17:44 -980.430800 0.033397 BFGS: 59 19:17:58 -980.434978 0.032741 BFGS: 60 19:18:11 -980.438995 0.033923 BFGS: 61 19:18:22 -980.442864 0.034969 BFGS: 62 19:18:41 -980.446597 0.035877 BFGS: 63 19:18:47 -980.450206 0.036646 BFGS: 64 19:18:55 -980.453701 0.037275 BFGS: 65 19:19:05 -980.457093 0.037764 BFGS: 66 19:19:13 -980.460389 0.038111 BFGS: 67 19:19:22 -980.463600 0.038314 BFGS: 68 19:19:33 -980.466731 0.038369 BFGS: 69 19:19:43 -980.469790 0.038275 BFGS: 70 19:19:54 -980.472782 0.038027 BFGS: 71 19:20:00 -980.475712 0.037621 BFGS: 72 19:20:16 -980.478586 0.037051 BFGS: 73 19:20:26 -980.481405 0.036309 BFGS: 74 19:20:40 -980.484174 0.035388 BFGS: 75 19:20:46 -980.486894 0.034275 BFGS: 76 19:20:57 -980.489566 0.032956 BFGS: 77 19:21:07 -980.492190 0.031414 BFGS: 78 19:21:16 -980.494765 0.029624 BFGS: 79 19:21:21 -980.497290 0.027552 BFGS: 80 19:21:27 -980.499762 0.025428 BFGS: 81 19:21:36 -980.502177 0.023739 BFGS: 82 19:21:45 -980.504529 0.021628 BFGS: 83 19:21:51 -980.506814 0.018895 BFGS: 84 19:22:01 -980.509026 0.017053 BFGS: 85 19:22:12 -980.510925 0.018067 BFGS: 86 19:22:20 -980.511925 0.016500 BFGS: 87 19:22:34 -980.513099 0.013206 BFGS: 88 19:22:42 -980.513824 0.010335 BFGS: 89 19:22:53 -980.514267 0.006965 BFGS: 90 19:23:06 -980.514447 0.005769 BFGS: 91 19:23:14 -980.514544 0.005555 BFGS: 92 19:23:21 -980.514798 0.004454 BFGS: 93 19:23:30 -980.514948 0.003513 BFGS: 94 19:23:35 -980.515017 0.003517 BFGS: 95 19:23:46 -980.515041 0.002858 BFGS: 96 19:23:51 -980.515069 0.002164 BFGS: 97 19:24:06 -980.515113 0.001687 BFGS: 98 19:24:15 -980.515159 0.001177 BFGS: 99 19:24:27 -980.515181 0.001000 BFGS: 100 19:24:33 -980.515187 0.000949 BFGS: 101 19:24:38 -980.515188 0.000936 BFGS: 102 19:24:43 -980.515191 0.000829 BFGS: 103 19:24:53 -980.515196 0.000550 BFGS: 104 19:25:04 -980.515199 0.000315 BFGS: 105 19:25:11 -980.515200 0.000312 BFGS: 106 19:25:19 -980.515200 0.000275 BFGS: 107 19:25:25 -980.515201 0.000233 BFGS: 108 19:25:33 -980.515201 0.000187 BFGS: 109 19:25:41 -980.515201 0.000158 BFGS: 110 19:25:59 -980.515202 0.000245 BFGS: 111 19:26:13 -980.515202 0.000247 BFGS: 112 19:26:24 -980.515202 0.000203 BFGS: 113 19:26:31 -980.515202 0.000121 BFGS: 114 19:26:36 -980.515202 0.000058 BFGS: 115 19:26:42 -980.515202 0.000034 BFGS: 116 19:26:51 -980.515202 0.000027 BFGS: 117 19:26:56 -980.515202 0.000029 BFGS: 118 19:27:01 -980.515202 0.000027 BFGS: 119 19:27:08 -980.515202 0.000021 BFGS: 120 19:27:21 -980.515202 0.000022 BFGS: 121 19:27:39 -980.515202 0.000019 BFGS: 122 19:27:48 -980.515202 0.000012 BFGS: 123 19:27:57 -980.515202 0.000008 BFGS: 124 19:28:03 -980.515202 0.000008 BFGS: 125 19:28:12 -980.515202 0.000008 BFGS: 126 19:28:19 -980.515202 0.000007 BFGS: 127 19:28:31 -980.515202 0.000006 BFGS: 128 19:28:43 -980.515202 0.000005 BFGS: 129 19:28:53 -980.515202 0.000003 BFGS: 130 19:29:00 -980.515202 0.000002 BFGS: 131 19:29:08 -980.515202 0.000002 BFGS: 132 19:29:18 -980.515202 0.000002 BFGS: 133 19:29:26 -980.515202 0.000002 BFGS: 134 19:29:33 -980.515202 0.000001 BFGS: 135 19:29:37 -980.515202 0.000001 BFGS: 136 19:29:44 -980.515202 0.000000 BFGS: 137 19:29:50 -980.515202 0.000000 BFGS: 138 19:29:57 -980.515202 0.000000 BFGS: 139 19:30:04 -980.515202 0.000000 BFGS: 140 19:30:10 -980.515202 0.000000 BFGS: 141 19:30:30 -980.515202 0.000000 BFGS: 142 19:30:36 -980.515202 0.000000 BFGS: 143 19:30:45 -980.515202 0.000000 BFGS: 144 19:30:52 -980.515202 0.000000 BFGS: 145 19:30:56 -980.515202 0.000000 BFGS: 146 19:31:01 -980.515202 0.000000 BFGS: 147 19:31:07 -980.515202 0.000000 BFGS: 148 19:31:15 -980.515202 0.000000 BFGS: 149 19:31:23 -980.515202 0.000000 BFGS: 150 19:31:33 -980.515202 0.000000 BFGS: 151 19:31:39 -980.515202 0.000000 BFGS: 152 19:31:46 -980.515202 0.000000 BFGS: 153 19:31:50 -980.515202 0.000000 BFGS: 154 19:32:03 -980.515202 0.000000 BFGS: 155 19:32:10 -980.515202 0.000000 BFGS: 156 19:32:16 -980.515202 0.000000 BFGS: 157 19:32:24 -980.515202 0.000000 BFGS: 158 19:32:29 -980.515202 0.000000 BFGS: 159 19:32:38 -980.515202 0.000000 BFGS: 160 19:32:43 -980.515202 0.000000 BFGS: 161 19:32:49 -980.515202 0.000000 BFGS: 162 19:32:57 -980.515202 0.000000 BFGS: 163 19:33:05 -980.515202 0.000000 BFGS: 164 19:33:13 -980.515202 0.000000 BFGS: 165 19:33:20 -980.515202 0.000000 BFGS: 166 19:33:27 -980.515202 0.000000 BFGS: 167 19:33:32 -980.515202 0.000000 BFGS: 168 19:33:42 -980.515202 0.000000 BFGS: 169 19:33:48 -980.515202 0.000000 BFGS: 170 19:33:54 -980.515202 0.000000 BFGS: 171 19:34:03 -980.515202 0.000000 BFGS: 172 19:34:18 -980.515202 0.000000 BFGS: 173 19:34:28 -980.515202 0.000000 BFGS: 174 19:34:40 -980.515202 0.000000 BFGS: 175 19:34:43 -980.515202 0.000000 BFGS: 176 19:34:47 -980.515202 0.000000 BFGS: 177 19:34:52 -980.515202 0.000000 BFGS: 178 19:34:58 -980.515202 0.000000 BFGS: 179 19:35:09 -980.515202 0.000000 BFGS: 180 19:35:20 -980.515202 0.000000 BFGS: 181 19:35:32 -980.515202 0.000000 BFGS: 182 19:35:37 -980.515202 0.000000 BFGS: 183 19:35:44 -980.515202 0.000000 BFGS: 184 19:35:54 -980.515202 0.000000 BFGS: 185 19:36:06 -980.515202 0.000000 BFGS: 186 19:36:20 -980.515202 0.000000 BFGS: 187 19:36:32 -980.515202 0.000000 BFGS: 188 19:36:46 -980.515202 0.000000 BFGS: 189 19:37:06 -980.515202 0.000000 BFGS: 190 19:37:17 -980.515202 0.000000 BFGS: 191 19:37:32 -980.515202 0.000000 BFGS: 192 19:37:42 -980.515202 0.000000 BFGS: 193 19:38:00 -980.515202 0.000000 BFGS: 194 19:38:14 -980.515202 0.000000 BFGS: 195 19:38:34 -980.515202 0.000000 BFGS: 196 19:38:51 -980.515202 0.000000 BFGS: 197 19:38:57 -980.515202 0.000000 Minimization converged after 197 steps. Maximum force component: 5.836593052363102e-09 eV/Angstrom Maximum stress component: 1.2969379919373112e-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', '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. 0. 0. ] [0. 0.5 0.5 ] [0.5 0. 0.5 ] ... [0.41884811 0.75 0.75 ] [0.41884811 0.25 0.25 ] [0.58115189 0.75 0.25 ]] cellpar = Cell([[18.776026285181747, -2.435895540095066e-32, 3.972380108320409e-33], [-2.1488177478325944e-32, 18.776026285181747, -5.481399095151831e-19], [-3.969318961227171e-33, -5.481399095151965e-19, 18.776026285181747]]) forces = [[-1.63931278e-31 -7.71441307e-32 -1.54288261e-31] [-8.67871470e-32 -1.63931278e-31 -8.67871470e-32] [-7.71441307e-32 -1.54288261e-31 -1.63931278e-31] ... [ 2.10426272e-09 9.83587666e-31 1.00287370e-30] [ 2.10426272e-09 6.94297176e-31 -1.11858989e-30] [-2.10426272e-09 5.78580980e-32 -2.60361441e-30]] stress = [-1.29693799e-12 -1.29693799e-12 -1.29693799e-12 2.09483999e-32 -5.24450314e-35 3.17515258e-54] energy per atom = -2.2697111156082297 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0