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 14:58:05 -971.904609 0.581804 BFGS: 1 14:58:11 -972.406735 0.528050 BFGS: 2 14:58:18 -974.981949 0.393229 BFGS: 3 14:58:24 -976.749654 0.384699 BFGS: 4 14:58:28 -977.699097 0.377773 BFGS: 5 14:58:33 -978.100076 0.447555 BFGS: 6 14:58:40 -978.447251 0.456578 BFGS: 7 14:58:46 -979.051506 0.349119 BFGS: 8 14:58:50 -979.615113 0.148675 BFGS: 9 14:58:54 -979.809566 0.136756 BFGS: 10 14:58:57 -979.872088 0.136992 BFGS: 11 14:59:01 -979.922388 0.145284 BFGS: 12 14:59:05 -980.026332 0.113713 BFGS: 13 14:59:09 -980.114996 0.081345 BFGS: 14 14:59:13 -980.157800 0.057606 BFGS: 15 14:59:20 -980.169745 0.057511 BFGS: 16 14:59:25 -980.182359 0.065175 BFGS: 17 14:59:32 -980.205720 0.064753 BFGS: 18 14:59:38 -980.237313 0.059461 BFGS: 19 14:59:44 -980.261424 0.060814 BFGS: 20 14:59:47 -980.269536 0.061355 BFGS: 21 14:59:52 -980.271584 0.061370 BFGS: 22 14:59:57 -980.273460 0.061314 BFGS: 23 15:00:03 -980.276712 0.061232 BFGS: 24 15:00:10 -980.280114 0.061191 BFGS: 25 15:00:17 -980.282383 0.061199 BFGS: 26 15:00:22 -980.283687 0.061196 BFGS: 27 15:00:28 -980.285233 0.061134 BFGS: 28 15:00:34 -980.287988 0.060913 BFGS: 29 15:00:38 -980.291737 0.060455 BFGS: 30 15:00:42 -980.294811 0.059913 BFGS: 31 15:00:46 -980.296318 0.059570 BFGS: 32 15:00:49 -980.297292 0.059361 BFGS: 33 15:00:54 -980.298991 0.059001 BFGS: 34 15:01:00 -980.302539 0.058194 BFGS: 35 15:01:04 -980.308139 0.056842 BFGS: 36 15:01:09 -980.313367 0.055595 BFGS: 37 15:01:12 -980.318183 0.054422 BFGS: 38 15:01:15 -980.322198 0.053305 BFGS: 39 15:01:18 -980.325528 0.052219 BFGS: 40 15:01:22 -980.329197 0.051129 BFGS: 41 15:01:28 -980.333802 0.050010 BFGS: 42 15:01:32 -980.339211 0.048862 BFGS: 43 15:01:36 -980.345178 0.048236 BFGS: 44 15:01:40 -980.351503 0.048025 BFGS: 45 15:01:44 -980.358029 0.047360 BFGS: 46 15:01:47 -980.364631 0.046367 BFGS: 47 15:01:54 -980.371205 0.045137 BFGS: 48 15:01:57 -980.377676 0.043740 BFGS: 49 15:02:02 -980.383984 0.042231 BFGS: 50 15:02:10 -980.390092 0.040648 BFGS: 51 15:02:14 -980.395975 0.039022 BFGS: 52 15:02:21 -980.401624 0.037375 BFGS: 53 15:02:25 -980.407036 0.037106 BFGS: 54 15:02:29 -980.412214 0.036689 BFGS: 55 15:02:32 -980.417168 0.036093 BFGS: 56 15:02:37 -980.421908 0.035336 BFGS: 57 15:02:43 -980.426448 0.034433 BFGS: 58 15:02:48 -980.430800 0.033397 BFGS: 59 15:02:54 -980.434978 0.032741 BFGS: 60 15:02:58 -980.438995 0.033923 BFGS: 61 15:03:00 -980.442864 0.034969 BFGS: 62 15:03:03 -980.446597 0.035877 BFGS: 63 15:03:07 -980.450206 0.036646 BFGS: 64 15:03:12 -980.453701 0.037275 BFGS: 65 15:03:15 -980.457093 0.037764 BFGS: 66 15:03:18 -980.460389 0.038111 BFGS: 67 15:03:21 -980.463600 0.038314 BFGS: 68 15:03:24 -980.466731 0.038369 BFGS: 69 15:03:27 -980.469790 0.038275 BFGS: 70 15:03:29 -980.472782 0.038027 BFGS: 71 15:03:32 -980.475712 0.037621 BFGS: 72 15:03:34 -980.478586 0.037051 BFGS: 73 15:03:37 -980.481405 0.036309 BFGS: 74 15:03:39 -980.484174 0.035388 BFGS: 75 15:03:42 -980.486894 0.034275 BFGS: 76 15:03:45 -980.489566 0.032956 BFGS: 77 15:03:49 -980.492190 0.031414 BFGS: 78 15:03:52 -980.494765 0.029624 BFGS: 79 15:03:55 -980.497290 0.027552 BFGS: 80 15:03:59 -980.499762 0.025428 BFGS: 81 15:04:02 -980.502177 0.023739 BFGS: 82 15:04:06 -980.504529 0.021628 BFGS: 83 15:04:17 -980.506814 0.018895 BFGS: 84 15:04:22 -980.509026 0.017053 BFGS: 85 15:04:25 -980.510925 0.018067 BFGS: 86 15:04:28 -980.511925 0.016500 BFGS: 87 15:04:32 -980.513099 0.013206 BFGS: 88 15:04:35 -980.513824 0.010335 BFGS: 89 15:04:38 -980.514267 0.006965 BFGS: 90 15:04:42 -980.514447 0.005769 BFGS: 91 15:04:46 -980.514544 0.005555 BFGS: 92 15:04:48 -980.514798 0.004454 BFGS: 93 15:04:51 -980.514948 0.003513 BFGS: 94 15:04:56 -980.515017 0.003517 BFGS: 95 15:04:58 -980.515041 0.002858 BFGS: 96 15:05:01 -980.515069 0.002164 BFGS: 97 15:05:09 -980.515113 0.001687 BFGS: 98 15:05:12 -980.515159 0.001177 BFGS: 99 15:05:17 -980.515181 0.001000 BFGS: 100 15:05:23 -980.515187 0.000949 BFGS: 101 15:05:29 -980.515188 0.000936 BFGS: 102 15:05:33 -980.515191 0.000829 BFGS: 103 15:05:38 -980.515196 0.000550 BFGS: 104 15:05:41 -980.515199 0.000315 BFGS: 105 15:05:43 -980.515200 0.000312 BFGS: 106 15:05:47 -980.515200 0.000275 BFGS: 107 15:05:50 -980.515201 0.000233 BFGS: 108 15:05:52 -980.515201 0.000187 BFGS: 109 15:05:58 -980.515201 0.000158 BFGS: 110 15:06:00 -980.515202 0.000245 BFGS: 111 15:06:03 -980.515202 0.000247 BFGS: 112 15:06:06 -980.515202 0.000203 BFGS: 113 15:06:09 -980.515202 0.000121 BFGS: 114 15:06:15 -980.515202 0.000058 BFGS: 115 15:06:17 -980.515202 0.000034 BFGS: 116 15:06:22 -980.515202 0.000027 BFGS: 117 15:06:25 -980.515202 0.000029 BFGS: 118 15:06:28 -980.515202 0.000027 BFGS: 119 15:06:31 -980.515202 0.000021 BFGS: 120 15:06:35 -980.515202 0.000022 BFGS: 121 15:06:41 -980.515202 0.000019 BFGS: 122 15:06:43 -980.515202 0.000012 BFGS: 123 15:06:46 -980.515202 0.000008 BFGS: 124 15:06:49 -980.515202 0.000008 BFGS: 125 15:06:52 -980.515202 0.000008 BFGS: 126 15:06:54 -980.515202 0.000007 BFGS: 127 15:06:56 -980.515202 0.000006 BFGS: 128 15:06:59 -980.515202 0.000005 BFGS: 129 15:07:02 -980.515202 0.000003 BFGS: 130 15:07:05 -980.515202 0.000002 BFGS: 131 15:07:08 -980.515202 0.000002 BFGS: 132 15:07:12 -980.515202 0.000002 BFGS: 133 15:07:14 -980.515202 0.000002 BFGS: 134 15:07:17 -980.515202 0.000001 BFGS: 135 15:07:22 -980.515202 0.000001 BFGS: 136 15:07:24 -980.515202 0.000000 BFGS: 137 15:07:26 -980.515202 0.000000 BFGS: 138 15:07:28 -980.515202 0.000000 BFGS: 139 15:07:31 -980.515202 0.000000 BFGS: 140 15:07:34 -980.515202 0.000000 BFGS: 141 15:07:37 -980.515202 0.000000 BFGS: 142 15:07:39 -980.515202 0.000000 BFGS: 143 15:07:41 -980.515202 0.000000 BFGS: 144 15:07:43 -980.515202 0.000000 BFGS: 145 15:07:46 -980.515202 0.000000 BFGS: 146 15:07:48 -980.515202 0.000000 BFGS: 147 15:07:50 -980.515202 0.000000 BFGS: 148 15:07:52 -980.515202 0.000000 BFGS: 149 15:07:54 -980.515202 0.000000 BFGS: 150 15:07:57 -980.515202 0.000000 BFGS: 151 15:07:59 -980.515202 0.000000 BFGS: 152 15:08:02 -980.515202 0.000000 BFGS: 153 15:08:05 -980.515202 0.000000 BFGS: 154 15:08:09 -980.515202 0.000000 BFGS: 155 15:08:12 -980.515202 0.000000 BFGS: 156 15:08:15 -980.515202 0.000000 BFGS: 157 15:08:17 -980.515202 0.000000 BFGS: 158 15:08:19 -980.515202 0.000000 BFGS: 159 15:08:22 -980.515202 0.000000 BFGS: 160 15:08:25 -980.515202 0.000000 BFGS: 161 15:08:28 -980.515202 0.000000 BFGS: 162 15:08:30 -980.515202 0.000000 BFGS: 163 15:08:32 -980.515202 0.000000 BFGS: 164 15:08:35 -980.515202 0.000000 BFGS: 165 15:08:37 -980.515202 0.000000 BFGS: 166 15:08:39 -980.515202 0.000000 BFGS: 167 15:08:41 -980.515202 0.000000 BFGS: 168 15:08:44 -980.515202 0.000000 BFGS: 169 15:08:47 -980.515202 0.000000 BFGS: 170 15:08:50 -980.515202 0.000000 BFGS: 171 15:08:53 -980.515202 0.000000 BFGS: 172 15:08:56 -980.515202 0.000000 BFGS: 173 15:08:59 -980.515202 0.000000 BFGS: 174 15:09:03 -980.515202 0.000000 BFGS: 175 15:09:05 -980.515202 0.000000 BFGS: 176 15:09:07 -980.515202 0.000000 BFGS: 177 15:09:10 -980.515202 0.000000 BFGS: 178 15:09:12 -980.515202 0.000000 BFGS: 179 15:09:15 -980.515202 0.000000 BFGS: 180 15:09:17 -980.515202 0.000000 BFGS: 181 15:09:20 -980.515202 0.000000 BFGS: 182 15:09:22 -980.515202 0.000000 BFGS: 183 15:09:24 -980.515202 0.000000 BFGS: 184 15:09:26 -980.515202 0.000000 BFGS: 185 15:09:28 -980.515202 0.000000 BFGS: 186 15:09:31 -980.515202 0.000000 BFGS: 187 15:09:33 -980.515202 0.000000 BFGS: 188 15:09:36 -980.515202 0.000000 BFGS: 189 15:09:39 -980.515202 0.000000 BFGS: 190 15:09:42 -980.515202 0.000000 BFGS: 191 15:09:45 -980.515202 0.000000 BFGS: 192 15:09:48 -980.515202 0.000000 BFGS: 193 15:09:52 -980.515202 0.000000 BFGS: 194 15:09:57 -980.515202 0.000000 BFGS: 195 15:09:59 -980.515202 0.000000 BFGS: 196 15:10:02 -980.515202 0.000000 BFGS: 197 15:10:05 -980.515202 0.000000 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