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 14:04:37 -971.904609 0.5818 BFGS: 1 14:04:37 -972.406735 0.5280 BFGS: 2 14:04:38 -974.981949 0.3932 BFGS: 3 14:04:38 -976.749654 0.3847 BFGS: 4 14:04:38 -977.699097 0.3778 BFGS: 5 14:04:39 -978.100076 0.4476 BFGS: 6 14:04:39 -978.447251 0.4566 BFGS: 7 14:04:40 -979.051506 0.3491 BFGS: 8 14:04:40 -979.615113 0.1487 BFGS: 9 14:04:41 -979.809566 0.1368 BFGS: 10 14:04:41 -979.872088 0.1370 BFGS: 11 14:04:42 -979.922388 0.1453 BFGS: 12 14:04:42 -980.026332 0.1137 BFGS: 13 14:04:43 -980.114996 0.0813 BFGS: 14 14:04:43 -980.157800 0.0576 BFGS: 15 14:04:43 -980.169745 0.0575 BFGS: 16 14:04:44 -980.182359 0.0652 BFGS: 17 14:04:44 -980.205720 0.0648 BFGS: 18 14:04:45 -980.237313 0.0595 BFGS: 19 14:04:45 -980.261424 0.0608 BFGS: 20 14:04:46 -980.269536 0.0614 BFGS: 21 14:04:46 -980.271584 0.0614 BFGS: 22 14:04:46 -980.273460 0.0613 BFGS: 23 14:04:47 -980.276712 0.0612 BFGS: 24 14:04:47 -980.280114 0.0612 BFGS: 25 14:04:48 -980.282383 0.0612 BFGS: 26 14:04:49 -980.283687 0.0612 BFGS: 27 14:04:49 -980.285233 0.0611 BFGS: 28 14:04:49 -980.287988 0.0609 BFGS: 29 14:04:50 -980.291737 0.0605 BFGS: 30 14:04:50 -980.294811 0.0599 BFGS: 31 14:04:51 -980.296318 0.0596 BFGS: 32 14:04:51 -980.297292 0.0594 BFGS: 33 14:04:52 -980.298991 0.0590 BFGS: 34 14:04:52 -980.302539 0.0582 BFGS: 35 14:04:52 -980.308139 0.0568 BFGS: 36 14:04:53 -980.313367 0.0556 BFGS: 37 14:04:53 -980.318183 0.0544 BFGS: 38 14:04:54 -980.322198 0.0533 BFGS: 39 14:04:54 -980.325528 0.0522 BFGS: 40 14:04:55 -980.329197 0.0511 BFGS: 41 14:04:55 -980.333802 0.0500 BFGS: 42 14:04:56 -980.339211 0.0489 BFGS: 43 14:04:56 -980.345178 0.0482 BFGS: 44 14:04:57 -980.351503 0.0480 BFGS: 45 14:04:57 -980.358029 0.0474 BFGS: 46 14:04:58 -980.364631 0.0464 BFGS: 47 14:04:58 -980.371205 0.0451 BFGS: 48 14:04:59 -980.377676 0.0437 BFGS: 49 14:04:59 -980.383984 0.0422 BFGS: 50 14:05:00 -980.390092 0.0406 BFGS: 51 14:05:00 -980.395975 0.0390 BFGS: 52 14:05:01 -980.401624 0.0374 BFGS: 53 14:05:01 -980.407036 0.0371 BFGS: 54 14:05:02 -980.412214 0.0367 BFGS: 55 14:05:02 -980.417168 0.0361 BFGS: 56 14:05:03 -980.421908 0.0353 BFGS: 57 14:05:03 -980.426448 0.0344 BFGS: 58 14:05:04 -980.430800 0.0334 BFGS: 59 14:05:04 -980.434978 0.0327 BFGS: 60 14:05:05 -980.438995 0.0339 BFGS: 61 14:05:05 -980.442864 0.0350 BFGS: 62 14:05:06 -980.446597 0.0359 BFGS: 63 14:05:06 -980.450206 0.0366 BFGS: 64 14:05:07 -980.453701 0.0373 BFGS: 65 14:05:07 -980.457093 0.0378 BFGS: 66 14:05:08 -980.460389 0.0381 BFGS: 67 14:05:08 -980.463600 0.0383 BFGS: 68 14:05:09 -980.466731 0.0384 BFGS: 69 14:05:10 -980.469790 0.0383 BFGS: 70 14:05:10 -980.472782 0.0380 BFGS: 71 14:05:11 -980.475712 0.0376 BFGS: 72 14:05:11 -980.478586 0.0371 BFGS: 73 14:05:12 -980.481405 0.0363 BFGS: 74 14:05:13 -980.484174 0.0354 BFGS: 75 14:05:13 -980.486894 0.0343 BFGS: 76 14:05:14 -980.489566 0.0330 BFGS: 77 14:05:14 -980.492190 0.0314 BFGS: 78 14:05:15 -980.494765 0.0296 BFGS: 79 14:05:15 -980.497290 0.0276 BFGS: 80 14:05:16 -980.499762 0.0254 BFGS: 81 14:05:17 -980.502177 0.0237 BFGS: 82 14:05:17 -980.504529 0.0216 BFGS: 83 14:05:18 -980.506814 0.0189 BFGS: 84 14:05:19 -980.509026 0.0171 BFGS: 85 14:05:19 -980.510925 0.0181 BFGS: 86 14:05:20 -980.511925 0.0165 BFGS: 87 14:05:21 -980.513099 0.0132 BFGS: 88 14:05:21 -980.513824 0.0103 BFGS: 89 14:05:22 -980.514267 0.0070 BFGS: 90 14:05:22 -980.514447 0.0058 BFGS: 91 14:05:23 -980.514544 0.0056 BFGS: 92 14:05:23 -980.514798 0.0045 BFGS: 93 14:05:24 -980.514948 0.0035 BFGS: 94 14:05:25 -980.515017 0.0035 BFGS: 95 14:05:25 -980.515041 0.0029 BFGS: 96 14:05:26 -980.515069 0.0022 BFGS: 97 14:05:26 -980.515113 0.0017 BFGS: 98 14:05:27 -980.515159 0.0012 BFGS: 99 14:05:27 -980.515181 0.0010 BFGS: 100 14:05:28 -980.515187 0.0009 BFGS: 101 14:05:28 -980.515188 0.0009 BFGS: 102 14:05:29 -980.515191 0.0008 BFGS: 103 14:05:29 -980.515196 0.0005 BFGS: 104 14:05:30 -980.515199 0.0003 BFGS: 105 14:05:31 -980.515200 0.0003 BFGS: 106 14:05:31 -980.515200 0.0003 BFGS: 107 14:05:32 -980.515201 0.0002 BFGS: 108 14:05:32 -980.515201 0.0002 BFGS: 109 14:05:33 -980.515201 0.0002 BFGS: 110 14:05:33 -980.515202 0.0002 BFGS: 111 14:05:34 -980.515202 0.0002 BFGS: 112 14:05:34 -980.515202 0.0002 BFGS: 113 14:05:35 -980.515202 0.0001 BFGS: 114 14:05:35 -980.515202 0.0001 BFGS: 115 14:05:36 -980.515202 0.0000 BFGS: 116 14:05:37 -980.515202 0.0000 BFGS: 117 14:05:37 -980.515202 0.0000 BFGS: 118 14:05:38 -980.515202 0.0000 BFGS: 119 14:05:38 -980.515202 0.0000 BFGS: 120 14:05:39 -980.515202 0.0000 BFGS: 121 14:05:39 -980.515202 0.0000 BFGS: 122 14:05:40 -980.515202 0.0000 BFGS: 123 14:05:40 -980.515202 0.0000 BFGS: 124 14:05:41 -980.515202 0.0000 BFGS: 125 14:05:41 -980.515202 0.0000 BFGS: 126 14:05:42 -980.515202 0.0000 BFGS: 127 14:05:43 -980.515202 0.0000 BFGS: 128 14:05:43 -980.515202 0.0000 BFGS: 129 14:05:44 -980.515202 0.0000 BFGS: 130 14:05:44 -980.515202 0.0000 BFGS: 131 14:05:45 -980.515202 0.0000 BFGS: 132 14:05:45 -980.515202 0.0000 BFGS: 133 14:05:46 -980.515202 0.0000 BFGS: 134 14:05:46 -980.515202 0.0000 BFGS: 135 14:05:47 -980.515202 0.0000 BFGS: 136 14:05:48 -980.515202 0.0000 BFGS: 137 14:05:48 -980.515202 0.0000 BFGS: 138 14:05:49 -980.515202 0.0000 BFGS: 139 14:05:49 -980.515202 0.0000 BFGS: 140 14:05:50 -980.515202 0.0000 BFGS: 141 14:05:50 -980.515202 0.0000 BFGS: 142 14:05:51 -980.515202 0.0000 BFGS: 143 14:05:51 -980.515202 0.0000 BFGS: 144 14:05:52 -980.515202 0.0000 BFGS: 145 14:05:53 -980.515202 0.0000 BFGS: 146 14:05:53 -980.515202 0.0000 BFGS: 147 14:05:54 -980.515202 0.0000 BFGS: 148 14:05:54 -980.515202 0.0000 BFGS: 149 14:05:55 -980.515202 0.0000 BFGS: 150 14:05:55 -980.515202 0.0000 BFGS: 151 14:05:56 -980.515202 0.0000 BFGS: 152 14:05:56 -980.515202 0.0000 BFGS: 153 14:05:57 -980.515202 0.0000 BFGS: 154 14:05:57 -980.515202 0.0000 BFGS: 155 14:05:58 -980.515202 0.0000 BFGS: 156 14:05:59 -980.515202 0.0000 BFGS: 157 14:05:59 -980.515202 0.0000 BFGS: 158 14:06:00 -980.515202 0.0000 BFGS: 159 14:06:00 -980.515202 0.0000 BFGS: 160 14:06:01 -980.515202 0.0000 BFGS: 161 14:06:01 -980.515202 0.0000 BFGS: 162 14:06:02 -980.515202 0.0000 BFGS: 163 14:06:02 -980.515202 0.0000 BFGS: 164 14:06:03 -980.515202 0.0000 BFGS: 165 14:06:03 -980.515202 0.0000 BFGS: 166 14:06:04 -980.515202 0.0000 BFGS: 167 14:06:05 -980.515202 0.0000 BFGS: 168 14:06:05 -980.515202 0.0000 BFGS: 169 14:06:06 -980.515202 0.0000 BFGS: 170 14:06:06 -980.515202 0.0000 BFGS: 171 14:06:07 -980.515202 0.0000 BFGS: 172 14:06:07 -980.515202 0.0000 BFGS: 173 14:06:08 -980.515202 0.0000 BFGS: 174 14:06:09 -980.515202 0.0000 BFGS: 175 14:06:09 -980.515202 0.0000 BFGS: 176 14:06:10 -980.515202 0.0000 BFGS: 177 14:06:10 -980.515202 0.0000 BFGS: 178 14:06:11 -980.515202 0.0000 BFGS: 179 14:06:11 -980.515202 0.0000 BFGS: 180 14:06:12 -980.515202 0.0000 BFGS: 181 14:06:12 -980.515202 0.0000 BFGS: 182 14:06:13 -980.515202 0.0000 BFGS: 183 14:06:13 -980.515202 0.0000 BFGS: 184 14:06:14 -980.515202 0.0000 BFGS: 185 14:06:14 -980.515202 0.0000 BFGS: 186 14:06:15 -980.515202 0.0000 BFGS: 187 14:06:16 -980.515202 0.0000 BFGS: 188 14:06:16 -980.515202 0.0000 BFGS: 189 14:06:17 -980.515202 0.0000 BFGS: 190 14:06:17 -980.515202 0.0000 BFGS: 191 14:06:18 -980.515202 0.0000 BFGS: 192 14:06:18 -980.515202 0.0000 BFGS: 193 14:06:19 -980.515202 0.0000 BFGS: 194 14:06:19 -980.515202 0.0000 BFGS: 195 14:06:20 -980.515202 0.0000 BFGS: 196 14:06:20 -980.515202 0.0000 BFGS: 197 14:06:21 -980.515202 0.0000 Minimization converged after 197 steps. Maximum force component: 5.836589339097148e-09 eV/Angstrom Maximum stress component: 1.2970686286687745e-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 = [[8.94452483e-34 0.00000000e+00 9.00619949e-34] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 9.02009093e-34 5.00000000e-01] ... [4.18848110e-01 7.50000000e-01 7.50000000e-01] [4.18848110e-01 2.50000000e-01 2.50000000e-01] [5.81151890e-01 7.50000000e-01 2.50000000e-01]] cellpar = Cell([[18.776026285181743, -5.143652448843431e-32, 1.834343640070023e-32], [-5.044884883965305e-32, 18.776026285181743, 1.3509288087690194e-19], [-1.8761551262326193e-32, 1.3509288087694944e-19, 18.776026285181743]]) forces = [[-7.71441307e-32 -7.71441307e-32 -7.71441307e-32] [-1.54288261e-31 -1.54288261e-31 -1.54288261e-31] [-1.54288261e-31 -1.54288261e-31 -7.71441307e-32] ... [ 2.10426896e-09 -2.98933506e-30 1.54288261e-30] [ 2.10426896e-09 3.08576523e-30 6.25590685e-31] [-2.10426896e-09 -2.17450018e-30 -1.62002674e-30]] stress = [-1.29706863e-12 -1.29706863e-12 -1.29706863e-12 2.08072473e-30 -2.91361285e-35 4.05729153e-53] energy per atom = -2.2697111156082275 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0