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 10:50:47 -971.904609 0.581804 BFGS: 1 10:50:48 -972.406735 0.528050 BFGS: 2 10:50:50 -974.981949 0.393229 BFGS: 3 10:50:52 -976.749654 0.384699 BFGS: 4 10:50:54 -977.699097 0.377773 BFGS: 5 10:50:56 -978.100076 0.447555 BFGS: 6 10:50:58 -978.447251 0.456578 BFGS: 7 10:50:59 -979.051506 0.349119 BFGS: 8 10:51:02 -979.615113 0.148675 BFGS: 9 10:51:04 -979.809566 0.136756 BFGS: 10 10:51:06 -979.872088 0.136992 BFGS: 11 10:51:08 -979.922388 0.145284 BFGS: 12 10:51:10 -980.026332 0.113713 BFGS: 13 10:51:12 -980.114996 0.081345 BFGS: 14 10:51:14 -980.157800 0.057606 BFGS: 15 10:51:16 -980.169745 0.057511 BFGS: 16 10:51:18 -980.182359 0.065175 BFGS: 17 10:51:20 -980.205720 0.064753 BFGS: 18 10:51:22 -980.237313 0.059461 BFGS: 19 10:51:24 -980.261424 0.060814 BFGS: 20 10:51:26 -980.269536 0.061355 BFGS: 21 10:51:28 -980.271584 0.061370 BFGS: 22 10:51:29 -980.273460 0.061314 BFGS: 23 10:51:31 -980.276712 0.061232 BFGS: 24 10:51:33 -980.280114 0.061191 BFGS: 25 10:51:35 -980.282383 0.061199 BFGS: 26 10:51:36 -980.283687 0.061196 BFGS: 27 10:51:38 -980.285233 0.061134 BFGS: 28 10:51:40 -980.287988 0.060913 BFGS: 29 10:51:42 -980.291737 0.060455 BFGS: 30 10:51:44 -980.294811 0.059913 BFGS: 31 10:51:46 -980.296318 0.059570 BFGS: 32 10:51:48 -980.297292 0.059361 BFGS: 33 10:51:49 -980.298991 0.059001 BFGS: 34 10:51:51 -980.302539 0.058194 BFGS: 35 10:51:53 -980.308139 0.056842 BFGS: 36 10:51:55 -980.313367 0.055595 BFGS: 37 10:51:57 -980.318183 0.054422 BFGS: 38 10:51:59 -980.322198 0.053305 BFGS: 39 10:52:01 -980.325528 0.052219 BFGS: 40 10:52:02 -980.329197 0.051129 BFGS: 41 10:52:04 -980.333802 0.050010 BFGS: 42 10:52:06 -980.339211 0.048862 BFGS: 43 10:52:08 -980.345178 0.048236 BFGS: 44 10:52:10 -980.351503 0.048025 BFGS: 45 10:52:12 -980.358029 0.047360 BFGS: 46 10:52:14 -980.364631 0.046367 BFGS: 47 10:52:16 -980.371205 0.045137 BFGS: 48 10:52:18 -980.377676 0.043740 BFGS: 49 10:52:20 -980.383984 0.042231 BFGS: 50 10:52:23 -980.390092 0.040648 BFGS: 51 10:52:25 -980.395975 0.039022 BFGS: 52 10:52:27 -980.401624 0.037375 BFGS: 53 10:52:29 -980.407036 0.037106 BFGS: 54 10:52:31 -980.412214 0.036689 BFGS: 55 10:52:33 -980.417168 0.036093 BFGS: 56 10:52:35 -980.421908 0.035336 BFGS: 57 10:52:36 -980.426448 0.034433 BFGS: 58 10:52:38 -980.430800 0.033397 BFGS: 59 10:52:40 -980.434978 0.032741 BFGS: 60 10:52:42 -980.438995 0.033923 BFGS: 61 10:52:43 -980.442864 0.034969 BFGS: 62 10:52:45 -980.446597 0.035877 BFGS: 63 10:52:47 -980.450206 0.036646 BFGS: 64 10:52:49 -980.453701 0.037275 BFGS: 65 10:52:51 -980.457093 0.037764 BFGS: 66 10:52:52 -980.460389 0.038111 BFGS: 67 10:52:54 -980.463600 0.038314 BFGS: 68 10:52:56 -980.466731 0.038369 BFGS: 69 10:52:58 -980.469790 0.038275 BFGS: 70 10:52:59 -980.472782 0.038027 BFGS: 71 10:53:01 -980.475712 0.037621 BFGS: 72 10:53:03 -980.478586 0.037051 BFGS: 73 10:53:05 -980.481405 0.036309 BFGS: 74 10:53:06 -980.484174 0.035388 BFGS: 75 10:53:08 -980.486894 0.034275 BFGS: 76 10:53:10 -980.489566 0.032956 BFGS: 77 10:53:12 -980.492190 0.031414 BFGS: 78 10:53:14 -980.494765 0.029624 BFGS: 79 10:53:15 -980.497290 0.027552 BFGS: 80 10:53:17 -980.499762 0.025428 BFGS: 81 10:53:19 -980.502177 0.023739 BFGS: 82 10:53:21 -980.504529 0.021628 BFGS: 83 10:53:22 -980.506814 0.018895 BFGS: 84 10:53:24 -980.509026 0.017053 BFGS: 85 10:53:26 -980.510925 0.018067 BFGS: 86 10:53:28 -980.511925 0.016500 BFGS: 87 10:53:29 -980.513099 0.013206 BFGS: 88 10:53:31 -980.513824 0.010335 BFGS: 89 10:53:33 -980.514267 0.006965 BFGS: 90 10:53:35 -980.514447 0.005769 BFGS: 91 10:53:36 -980.514544 0.005555 BFGS: 92 10:53:38 -980.514798 0.004454 BFGS: 93 10:53:40 -980.514948 0.003513 BFGS: 94 10:53:42 -980.515017 0.003517 BFGS: 95 10:53:43 -980.515041 0.002858 BFGS: 96 10:53:45 -980.515069 0.002164 BFGS: 97 10:53:47 -980.515113 0.001687 BFGS: 98 10:53:49 -980.515159 0.001177 BFGS: 99 10:53:51 -980.515181 0.001000 BFGS: 100 10:53:52 -980.515187 0.000949 BFGS: 101 10:53:54 -980.515188 0.000936 BFGS: 102 10:53:56 -980.515191 0.000829 BFGS: 103 10:53:58 -980.515196 0.000550 BFGS: 104 10:53:59 -980.515199 0.000315 BFGS: 105 10:54:01 -980.515200 0.000312 BFGS: 106 10:54:03 -980.515200 0.000275 BFGS: 107 10:54:05 -980.515201 0.000233 BFGS: 108 10:54:06 -980.515201 0.000187 BFGS: 109 10:54:08 -980.515201 0.000158 BFGS: 110 10:54:10 -980.515202 0.000245 BFGS: 111 10:54:12 -980.515202 0.000247 BFGS: 112 10:54:14 -980.515202 0.000203 BFGS: 113 10:54:15 -980.515202 0.000121 BFGS: 114 10:54:17 -980.515202 0.000058 BFGS: 115 10:54:19 -980.515202 0.000034 BFGS: 116 10:54:21 -980.515202 0.000027 BFGS: 117 10:54:22 -980.515202 0.000029 BFGS: 118 10:54:24 -980.515202 0.000027 BFGS: 119 10:54:26 -980.515202 0.000021 BFGS: 120 10:54:28 -980.515202 0.000022 BFGS: 121 10:54:30 -980.515202 0.000019 BFGS: 122 10:54:31 -980.515202 0.000012 BFGS: 123 10:54:33 -980.515202 0.000008 BFGS: 124 10:54:35 -980.515202 0.000008 BFGS: 125 10:54:37 -980.515202 0.000008 BFGS: 126 10:54:38 -980.515202 0.000007 BFGS: 127 10:54:40 -980.515202 0.000006 BFGS: 128 10:54:42 -980.515202 0.000005 BFGS: 129 10:54:44 -980.515202 0.000003 BFGS: 130 10:54:46 -980.515202 0.000002 BFGS: 131 10:54:47 -980.515202 0.000002 BFGS: 132 10:54:49 -980.515202 0.000002 BFGS: 133 10:54:51 -980.515202 0.000002 BFGS: 134 10:54:53 -980.515202 0.000001 BFGS: 135 10:54:54 -980.515202 0.000001 BFGS: 136 10:54:56 -980.515202 0.000000 BFGS: 137 10:54:58 -980.515202 0.000000 BFGS: 138 10:55:00 -980.515202 0.000000 BFGS: 139 10:55:01 -980.515202 0.000000 BFGS: 140 10:55:03 -980.515202 0.000000 BFGS: 141 10:55:05 -980.515202 0.000000 BFGS: 142 10:55:07 -980.515202 0.000000 BFGS: 143 10:55:08 -980.515202 0.000000 BFGS: 144 10:55:10 -980.515202 0.000000 BFGS: 145 10:55:12 -980.515202 0.000000 BFGS: 146 10:55:14 -980.515202 0.000000 BFGS: 147 10:55:15 -980.515202 0.000000 BFGS: 148 10:55:17 -980.515202 0.000000 BFGS: 149 10:55:19 -980.515202 0.000000 BFGS: 150 10:55:21 -980.515202 0.000000 BFGS: 151 10:55:22 -980.515202 0.000000 BFGS: 152 10:55:24 -980.515202 0.000000 BFGS: 153 10:55:26 -980.515202 0.000000 BFGS: 154 10:55:28 -980.515202 0.000000 BFGS: 155 10:55:30 -980.515202 0.000000 BFGS: 156 10:55:31 -980.515202 0.000000 BFGS: 157 10:55:33 -980.515202 0.000000 BFGS: 158 10:55:35 -980.515202 0.000000 BFGS: 159 10:55:37 -980.515202 0.000000 BFGS: 160 10:55:38 -980.515202 0.000000 BFGS: 161 10:55:40 -980.515202 0.000000 BFGS: 162 10:55:42 -980.515202 0.000000 BFGS: 163 10:55:44 -980.515202 0.000000 BFGS: 164 10:55:45 -980.515202 0.000000 BFGS: 165 10:55:47 -980.515202 0.000000 BFGS: 166 10:55:49 -980.515202 0.000000 BFGS: 167 10:55:51 -980.515202 0.000000 BFGS: 168 10:55:53 -980.515202 0.000000 BFGS: 169 10:55:55 -980.515202 0.000000 BFGS: 170 10:55:57 -980.515202 0.000000 BFGS: 171 10:55:59 -980.515202 0.000000 BFGS: 172 10:56:00 -980.515202 0.000000 BFGS: 173 10:56:02 -980.515202 0.000000 BFGS: 174 10:56:04 -980.515202 0.000000 BFGS: 175 10:56:06 -980.515202 0.000000 BFGS: 176 10:56:08 -980.515202 0.000000 BFGS: 177 10:56:10 -980.515202 0.000000 BFGS: 178 10:56:11 -980.515202 0.000000 BFGS: 179 10:56:13 -980.515202 0.000000 BFGS: 180 10:56:15 -980.515202 0.000000 BFGS: 181 10:56:17 -980.515202 0.000000 BFGS: 182 10:56:19 -980.515202 0.000000 BFGS: 183 10:56:21 -980.515202 0.000000 BFGS: 184 10:56:23 -980.515202 0.000000 BFGS: 185 10:56:24 -980.515202 0.000000 BFGS: 186 10:56:26 -980.515202 0.000000 BFGS: 187 10:56:29 -980.515202 0.000000 BFGS: 188 10:56:30 -980.515202 0.000000 BFGS: 189 10:56:32 -980.515202 0.000000 BFGS: 190 10:56:34 -980.515202 0.000000 BFGS: 191 10:56:36 -980.515202 0.000000 BFGS: 192 10:56:38 -980.515202 0.000000 BFGS: 193 10:56:40 -980.515202 0.000000 BFGS: 194 10:56:42 -980.515202 0.000000 BFGS: 195 10:56:44 -980.515202 0.000000 BFGS: 196 10:56:45 -980.515202 0.000000 BFGS: 197 10:56:47 -980.515202 0.000000 Minimization converged after 197 steps. Maximum force component: 5.8365665831752915e-09 eV/Angstrom Maximum stress component: 1.296756616156766e-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 = [[1.67047301e-33 1.28005017e-33 1.66508071e-33] [1.28542881e-33 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.67708301e-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([[18.776026285181743, 1.3941521726703668e-32, -1.495136759069993e-32], [-5.629581747559409e-32, 18.776026285181743, -5.118497217663539e-19], [1.4950985058622483e-32, -5.118497217663557e-19, 18.776026285181743]]) forces = [[ 3.85720653e-32 1.92860327e-32 3.85720653e-32] [ 3.85720653e-32 -3.85720653e-32 3.85720653e-32] [ 1.92860327e-32 3.85720653e-32 3.85720653e-32] ... [ 2.10426676e-09 3.76077637e-30 -2.39146805e-30] [ 2.10426676e-09 -1.85145914e-30 -6.02688521e-31] [-2.10426676e-09 2.58432838e-30 1.66342032e-30]] stress = [-1.29675662e-12 -1.29675662e-12 -1.29675662e-12 -3.10748771e-33 6.52649279e-34 -1.70461350e-53] energy per atom = -2.269711115608232 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0