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: 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', '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 11:42:04 -971.904609 0.5818 BFGS: 1 11:42:05 -972.406735 0.5280 BFGS: 2 11:42:06 -974.981949 0.3932 BFGS: 3 11:42:08 -976.749654 0.3847 BFGS: 4 11:42:10 -977.699097 0.3778 BFGS: 5 11:42:11 -978.100076 0.4476 BFGS: 6 11:42:14 -978.447251 0.4566 BFGS: 7 11:42:17 -979.051506 0.3491 BFGS: 8 11:42:19 -979.615113 0.1487 BFGS: 9 11:42:23 -979.809566 0.1368 BFGS: 10 11:42:25 -979.872088 0.1370 BFGS: 11 11:42:28 -979.922388 0.1453 BFGS: 12 11:42:31 -980.026332 0.1137 BFGS: 13 11:42:33 -980.114996 0.0813 BFGS: 14 11:42:35 -980.157800 0.0576 BFGS: 15 11:42:39 -980.169745 0.0575 BFGS: 16 11:42:42 -980.182359 0.0652 BFGS: 17 11:42:45 -980.205720 0.0648 BFGS: 18 11:42:47 -980.237313 0.0595 BFGS: 19 11:42:50 -980.261424 0.0608 BFGS: 20 11:42:53 -980.269536 0.0614 BFGS: 21 11:42:54 -980.271584 0.0614 BFGS: 22 11:42:57 -980.273460 0.0613 BFGS: 23 11:42:59 -980.276712 0.0612 BFGS: 24 11:43:02 -980.280114 0.0612 BFGS: 25 11:43:04 -980.282383 0.0612 BFGS: 26 11:43:08 -980.283687 0.0612 BFGS: 27 11:43:09 -980.285233 0.0611 BFGS: 28 11:43:11 -980.287988 0.0609 BFGS: 29 11:43:13 -980.291737 0.0605 BFGS: 30 11:43:14 -980.294811 0.0599 BFGS: 31 11:43:16 -980.296318 0.0596 BFGS: 32 11:43:18 -980.297292 0.0594 BFGS: 33 11:43:20 -980.298991 0.0590 BFGS: 34 11:43:22 -980.302539 0.0582 BFGS: 35 11:43:25 -980.308139 0.0568 BFGS: 36 11:43:27 -980.313367 0.0556 BFGS: 37 11:43:29 -980.318183 0.0544 BFGS: 38 11:43:32 -980.322198 0.0533 BFGS: 39 11:43:33 -980.325528 0.0522 BFGS: 40 11:43:34 -980.329197 0.0511 BFGS: 41 11:43:36 -980.333802 0.0500 BFGS: 42 11:43:38 -980.339211 0.0489 BFGS: 43 11:43:40 -980.345178 0.0482 BFGS: 44 11:43:44 -980.351503 0.0480 BFGS: 45 11:43:46 -980.358029 0.0474 BFGS: 46 11:43:49 -980.364631 0.0464 BFGS: 47 11:43:52 -980.371205 0.0451 BFGS: 48 11:43:55 -980.377676 0.0437 BFGS: 49 11:43:57 -980.383984 0.0422 BFGS: 50 11:43:59 -980.390092 0.0406 BFGS: 51 11:44:01 -980.395975 0.0390 BFGS: 52 11:44:03 -980.401624 0.0374 BFGS: 53 11:44:04 -980.407036 0.0371 BFGS: 54 11:44:06 -980.412214 0.0367 BFGS: 55 11:44:07 -980.417168 0.0361 BFGS: 56 11:44:08 -980.421908 0.0353 BFGS: 57 11:44:10 -980.426448 0.0344 BFGS: 58 11:44:12 -980.430800 0.0334 BFGS: 59 11:44:15 -980.434978 0.0327 BFGS: 60 11:44:18 -980.438995 0.0339 BFGS: 61 11:44:20 -980.442864 0.0350 BFGS: 62 11:44:22 -980.446597 0.0359 BFGS: 63 11:44:25 -980.450206 0.0366 BFGS: 64 11:44:27 -980.453701 0.0373 BFGS: 65 11:44:31 -980.457093 0.0378 BFGS: 66 11:44:33 -980.460389 0.0381 BFGS: 67 11:44:35 -980.463600 0.0383 BFGS: 68 11:44:37 -980.466731 0.0384 BFGS: 69 11:44:39 -980.469790 0.0383 BFGS: 70 11:44:41 -980.472782 0.0380 BFGS: 71 11:44:43 -980.475712 0.0376 BFGS: 72 11:44:46 -980.478586 0.0371 BFGS: 73 11:44:48 -980.481405 0.0363 BFGS: 74 11:44:49 -980.484174 0.0354 BFGS: 75 11:44:51 -980.486894 0.0343 BFGS: 76 11:44:53 -980.489566 0.0330 BFGS: 77 11:44:55 -980.492190 0.0314 BFGS: 78 11:44:58 -980.494765 0.0296 BFGS: 79 11:45:00 -980.497290 0.0276 BFGS: 80 11:45:03 -980.499762 0.0254 BFGS: 81 11:45:05 -980.502177 0.0237 BFGS: 82 11:45:08 -980.504529 0.0216 BFGS: 83 11:45:11 -980.506814 0.0189 BFGS: 84 11:45:14 -980.509026 0.0171 BFGS: 85 11:45:16 -980.510925 0.0181 BFGS: 86 11:45:19 -980.511925 0.0165 BFGS: 87 11:45:21 -980.513099 0.0132 BFGS: 88 11:45:24 -980.513824 0.0103 BFGS: 89 11:45:26 -980.514267 0.0070 BFGS: 90 11:45:28 -980.514447 0.0058 BFGS: 91 11:45:31 -980.514544 0.0056 BFGS: 92 11:45:34 -980.514798 0.0045 BFGS: 93 11:45:36 -980.514948 0.0035 BFGS: 94 11:45:38 -980.515017 0.0035 BFGS: 95 11:45:40 -980.515041 0.0029 BFGS: 96 11:45:43 -980.515069 0.0022 BFGS: 97 11:45:44 -980.515113 0.0017 BFGS: 98 11:45:45 -980.515159 0.0012 BFGS: 99 11:45:48 -980.515181 0.0010 BFGS: 100 11:45:50 -980.515187 0.0009 BFGS: 101 11:45:53 -980.515188 0.0009 BFGS: 102 11:45:56 -980.515191 0.0008 BFGS: 103 11:45:59 -980.515196 0.0005 BFGS: 104 11:46:04 -980.515199 0.0003 BFGS: 105 11:46:07 -980.515200 0.0003 BFGS: 106 11:46:10 -980.515200 0.0003 BFGS: 107 11:46:11 -980.515201 0.0002 BFGS: 108 11:46:13 -980.515201 0.0002 BFGS: 109 11:46:15 -980.515201 0.0002 BFGS: 110 11:46:16 -980.515202 0.0002 BFGS: 111 11:46:18 -980.515202 0.0002 BFGS: 112 11:46:20 -980.515202 0.0002 BFGS: 113 11:46:22 -980.515202 0.0001 BFGS: 114 11:46:25 -980.515202 0.0001 BFGS: 115 11:46:28 -980.515202 0.0000 BFGS: 116 11:46:30 -980.515202 0.0000 BFGS: 117 11:46:31 -980.515202 0.0000 BFGS: 118 11:46:33 -980.515202 0.0000 BFGS: 119 11:46:35 -980.515202 0.0000 BFGS: 120 11:46:39 -980.515202 0.0000 BFGS: 121 11:46:41 -980.515202 0.0000 BFGS: 122 11:46:43 -980.515202 0.0000 BFGS: 123 11:46:45 -980.515202 0.0000 BFGS: 124 11:46:47 -980.515202 0.0000 BFGS: 125 11:46:48 -980.515202 0.0000 BFGS: 126 11:46:50 -980.515202 0.0000 BFGS: 127 11:46:52 -980.515202 0.0000 BFGS: 128 11:46:53 -980.515202 0.0000 BFGS: 129 11:46:55 -980.515202 0.0000 BFGS: 130 11:46:56 -980.515202 0.0000 BFGS: 131 11:46:59 -980.515202 0.0000 BFGS: 132 11:47:02 -980.515202 0.0000 BFGS: 133 11:47:03 -980.515202 0.0000 BFGS: 134 11:47:05 -980.515202 0.0000 BFGS: 135 11:47:07 -980.515202 0.0000 BFGS: 136 11:47:09 -980.515202 0.0000 BFGS: 137 11:47:13 -980.515202 0.0000 BFGS: 138 11:47:16 -980.515202 0.0000 BFGS: 139 11:47:21 -980.515202 0.0000 BFGS: 140 11:47:23 -980.515202 0.0000 BFGS: 141 11:47:25 -980.515202 0.0000 BFGS: 142 11:47:27 -980.515202 0.0000 BFGS: 143 11:47:29 -980.515202 0.0000 BFGS: 144 11:47:31 -980.515202 0.0000 BFGS: 145 11:47:33 -980.515202 0.0000 BFGS: 146 11:47:37 -980.515202 0.0000 BFGS: 147 11:47:41 -980.515202 0.0000 BFGS: 148 11:47:43 -980.515202 0.0000 BFGS: 149 11:47:47 -980.515202 0.0000 BFGS: 150 11:47:49 -980.515202 0.0000 BFGS: 151 11:47:52 -980.515202 0.0000 BFGS: 152 11:47:56 -980.515202 0.0000 BFGS: 153 11:47:59 -980.515202 0.0000 BFGS: 154 11:48:01 -980.515202 0.0000 BFGS: 155 11:48:03 -980.515202 0.0000 BFGS: 156 11:48:05 -980.515202 0.0000 BFGS: 157 11:48:07 -980.515202 0.0000 BFGS: 158 11:48:08 -980.515202 0.0000 BFGS: 159 11:48:09 -980.515202 0.0000 BFGS: 160 11:48:11 -980.515202 0.0000 BFGS: 161 11:48:13 -980.515202 0.0000 BFGS: 162 11:48:16 -980.515202 0.0000 BFGS: 163 11:48:18 -980.515202 0.0000 BFGS: 164 11:48:20 -980.515202 0.0000 BFGS: 165 11:48:21 -980.515202 0.0000 BFGS: 166 11:48:23 -980.515202 0.0000 BFGS: 167 11:48:25 -980.515202 0.0000 BFGS: 168 11:48:27 -980.515202 0.0000 BFGS: 169 11:48:28 -980.515202 0.0000 BFGS: 170 11:48:30 -980.515202 0.0000 BFGS: 171 11:48:31 -980.515202 0.0000 BFGS: 172 11:48:33 -980.515202 0.0000 BFGS: 173 11:48:35 -980.515202 0.0000 BFGS: 174 11:48:36 -980.515202 0.0000 BFGS: 175 11:48:38 -980.515202 0.0000 BFGS: 176 11:48:40 -980.515202 0.0000 BFGS: 177 11:48:42 -980.515202 0.0000 BFGS: 178 11:48:43 -980.515202 0.0000 BFGS: 179 11:48:45 -980.515202 0.0000 BFGS: 180 11:48:46 -980.515202 0.0000 BFGS: 181 11:48:47 -980.515202 0.0000 BFGS: 182 11:48:49 -980.515202 0.0000 BFGS: 183 11:48:50 -980.515202 0.0000 BFGS: 184 11:48:51 -980.515202 0.0000 BFGS: 185 11:48:53 -980.515202 0.0000 BFGS: 186 11:48:54 -980.515202 0.0000 BFGS: 187 11:48:56 -980.515202 0.0000 BFGS: 188 11:48:57 -980.515202 0.0000 BFGS: 189 11:48:58 -980.515202 0.0000 BFGS: 190 11:48:59 -980.515202 0.0000 BFGS: 191 11:49:00 -980.515202 0.0000 BFGS: 192 11:49:02 -980.515202 0.0000 BFGS: 193 11:49:04 -980.515202 0.0000 BFGS: 194 11:49:05 -980.515202 0.0000 BFGS: 195 11:49:07 -980.515202 0.0000 BFGS: 196 11:49:10 -980.515202 0.0000 BFGS: 197 11:49:11 -980.515202 0.0000 Minimization converged after 197 steps. Maximum force component: 5.83656589837513e-09 eV/Angstrom Maximum stress component: 1.296685679438754e-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 = [[1.92618270e-33 1.14398204e-33 2.42548418e-33] [1.15623862e-33 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.92069598e-33 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([[18.776026285181747, -3.7749792767606045e-32, -2.6812367617684474e-33], [2.264614548403544e-33, 18.776026285181747, 1.3247418260203128e-19], [2.6806416383093537e-33, 1.3247418260202394e-19, 18.776026285181747]]) forces = [[-7.71441307e-32 3.85720653e-32 7.71441307e-32] [ 1.92860327e-32 5.78580980e-32 1.92860327e-32] [-3.85720653e-32 4.08217592e-52 5.78580980e-32] ... [ 2.10426961e-09 7.32869242e-30 -1.00287370e-30] [ 2.10426961e-09 -7.56012481e-30 -7.71441307e-31] [-2.10426961e-09 4.66721991e-30 -1.08001783e-30]] stress = [-1.29668568e-12 -1.29668568e-12 -1.29668568e-12 -1.41421706e-32 -1.39853417e-34 -2.26938176e-54] energy per atom = -2.2697111156082284 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0