element(s): ['Cl', 'F'] AFLOW prototype label: AB_mP8_14_e_e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.3771', '0.44880687', '0.88105669', '131.3752', '0.84604872', '0.010888948', '0.63647374', '0.63092975', '0.2791981', '0.47825765'] model name: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'F'] representative atom coordinates = [[0.15395128 0.01088895 0.20957498] [0.36907025 0.2791981 0.1526721 ]] spacegroup = 14 cell = [[6.5509, 0, 0], [0, 3.7597, 0], [2.0770675659331, 0, 7.0824093934585]] ========================================= Step Time Energy fmax BFGS: 0 14:04:14 65.543794 26.732274 BFGS: 1 14:04:14 56.870679 22.150951 BFGS: 2 14:04:14 51.051458 19.618318 BFGS: 3 14:04:15 46.478159 17.802010 BFGS: 4 14:04:15 42.753867 16.390544 BFGS: 5 14:04:15 39.591680 15.440507 BFGS: 6 14:04:16 36.842861 14.630730 BFGS: 7 14:04:16 34.413306 13.899913 BFGS: 8 14:04:16 32.238355 13.233744 BFGS: 9 14:04:17 30.270752 12.622564 BFGS: 10 14:04:17 28.476594 12.060185 BFGS: 11 14:04:17 26.828613 11.710920 BFGS: 12 14:04:17 25.303509 11.423049 BFGS: 13 14:04:18 23.884428 11.148697 BFGS: 14 14:04:18 22.557737 10.883264 BFGS: 15 14:04:18 21.312370 10.631505 BFGS: 16 14:04:19 20.139421 10.390304 BFGS: 17 14:04:19 19.031504 10.144204 BFGS: 18 14:04:19 17.980119 9.893358 BFGS: 19 14:04:19 16.977195 9.649616 BFGS: 20 14:04:20 16.016454 9.401731 BFGS: 21 14:04:20 15.093691 9.154987 BFGS: 22 14:04:20 14.203866 8.911392 BFGS: 23 14:04:20 13.342440 8.664170 BFGS: 24 14:04:21 12.505035 8.433027 BFGS: 25 14:04:21 11.689376 8.180309 BFGS: 26 14:04:21 10.892358 7.926592 BFGS: 27 14:04:21 10.111564 7.671362 BFGS: 28 14:04:21 9.345146 7.414221 BFGS: 29 14:04:21 8.591821 7.154887 BFGS: 30 14:04:22 7.850851 6.893202 BFGS: 31 14:04:22 7.122022 6.629136 BFGS: 32 14:04:22 6.405545 6.363783 BFGS: 33 14:04:22 5.701623 6.095009 BFGS: 34 14:04:22 5.011777 5.824616 BFGS: 35 14:04:22 4.337090 5.559056 BFGS: 36 14:04:22 3.679740 5.286346 BFGS: 37 14:04:22 3.040315 5.013856 BFGS: 38 14:04:22 2.419970 4.744370 BFGS: 39 14:04:23 1.820149 4.474960 BFGS: 40 14:04:23 1.241189 4.210949 BFGS: 41 14:04:23 0.683054 3.946519 BFGS: 42 14:04:24 0.147363 3.686531 BFGS: 43 14:04:24 -0.366191 3.437527 BFGS: 44 14:04:24 -0.857706 3.260485 BFGS: 45 14:04:25 -1.327947 3.115955 BFGS: 46 14:04:25 -1.776788 2.973599 BFGS: 47 14:04:25 -2.204671 2.832882 BFGS: 48 14:04:25 -2.612207 2.707464 BFGS: 49 14:04:25 -2.999953 2.579177 BFGS: 50 14:04:25 -3.367718 2.437021 BFGS: 51 14:04:25 -3.713673 2.298074 BFGS: 52 14:04:25 -4.038557 2.166556 BFGS: 53 14:04:25 -4.336848 2.035576 BFGS: 54 14:04:25 -4.609474 1.910178 BFGS: 55 14:04:25 -4.859835 1.789837 BFGS: 56 14:04:25 -5.090815 1.673910 BFGS: 57 14:04:26 -5.305154 1.564891 BFGS: 58 14:04:26 -5.505965 1.457866 BFGS: 59 14:04:26 -5.695594 1.352208 BFGS: 60 14:04:26 -5.874839 1.280310 BFGS: 61 14:04:26 -6.044891 1.208606 BFGS: 62 14:04:26 -6.207380 1.136565 BFGS: 63 14:04:26 -6.363363 1.097539 BFGS: 64 14:04:27 -6.513529 1.111696 BFGS: 65 14:04:27 -6.657850 1.117291 BFGS: 66 14:04:27 -6.796034 1.113489 BFGS: 67 14:04:27 -6.927582 1.099889 BFGS: 68 14:04:27 -7.051828 1.076533 BFGS: 69 14:04:27 -7.168035 1.043885 BFGS: 70 14:04:27 -7.275486 1.002756 BFGS: 71 14:04:27 -7.373751 0.963381 BFGS: 72 14:04:27 -7.462953 0.906209 BFGS: 73 14:04:27 -7.542004 0.847602 BFGS: 74 14:04:27 -7.610583 0.780901 BFGS: 75 14:04:28 -7.669009 0.711620 BFGS: 76 14:04:28 -7.718294 0.639224 BFGS: 77 14:04:28 -7.760482 0.561376 BFGS: 78 14:04:28 -7.800340 0.469242 BFGS: 79 14:04:28 -7.838896 0.369689 BFGS: 80 14:04:28 -7.885859 0.233453 BFGS: 81 14:04:28 -7.916396 0.286386 BFGS: 82 14:04:29 -7.926015 0.287051 BFGS: 83 14:04:29 -7.929478 0.265754 BFGS: 84 14:04:29 -7.931157 0.249636 BFGS: 85 14:04:29 -7.935591 0.211791 BFGS: 86 14:04:29 -7.942970 0.175122 BFGS: 87 14:04:29 -7.951954 0.145260 BFGS: 88 14:04:29 -7.957462 0.138153 BFGS: 89 14:04:29 -7.959297 0.132323 BFGS: 90 14:04:29 -7.960116 0.129127 BFGS: 91 14:04:29 -7.961918 0.133670 BFGS: 92 14:04:30 -7.965669 0.140203 BFGS: 93 14:04:30 -7.972436 0.140932 BFGS: 94 14:04:30 -7.980484 0.129025 BFGS: 95 14:04:30 -7.985807 0.118996 BFGS: 96 14:04:30 -7.987741 0.124621 BFGS: 97 14:04:30 -7.989060 0.126736 BFGS: 98 14:04:30 -7.992044 0.126425 BFGS: 99 14:04:30 -7.998079 0.118440 BFGS: 100 14:04:30 -8.005662 0.102681 BFGS: 101 14:04:30 -8.012449 0.105118 BFGS: 102 14:04:30 -8.018485 0.129230 BFGS: 103 14:04:30 -8.023417 0.153860 BFGS: 104 14:04:31 -8.026990 0.177534 BFGS: 105 14:04:31 -8.029332 0.194500 BFGS: 106 14:04:31 -8.031895 0.201904 BFGS: 107 14:04:31 -8.038564 0.204745 BFGS: 108 14:04:31 -8.046053 0.201267 BFGS: 109 14:04:31 -8.055910 0.185832 BFGS: 110 14:04:31 -8.065329 0.158383 BFGS: 111 14:04:31 -8.074470 0.126931 BFGS: 112 14:04:31 -8.082291 0.104273 BFGS: 113 14:04:31 -8.087468 0.117596 BFGS: 114 14:04:31 -8.088770 0.122113 BFGS: 115 14:04:31 -8.089507 0.121100 BFGS: 116 14:04:31 -8.091542 0.114332 BFGS: 117 14:04:31 -8.094622 0.101813 BFGS: 118 14:04:32 -8.099171 0.083701 BFGS: 119 14:04:32 -8.103244 0.083676 BFGS: 120 14:04:32 -8.106697 0.088063 BFGS: 121 14:04:32 -8.109126 0.090342 BFGS: 122 14:04:32 -8.110360 0.089273 BFGS: 123 14:04:32 -8.111528 0.084525 BFGS: 124 14:04:32 -8.113811 0.075248 BFGS: 125 14:04:32 -8.116225 0.082850 BFGS: 126 14:04:32 -8.118552 0.090684 BFGS: 127 14:04:32 -8.120591 0.098597 BFGS: 128 14:04:32 -8.122292 0.106435 BFGS: 129 14:04:33 -8.123744 0.114086 BFGS: 130 14:04:33 -8.125102 0.121464 BFGS: 131 14:04:33 -8.126534 0.129353 BFGS: 132 14:04:33 -8.128285 0.137226 BFGS: 133 14:04:33 -8.130419 0.144746 BFGS: 134 14:04:33 -8.132961 0.151815 BFGS: 135 14:04:33 -8.135893 0.158412 BFGS: 136 14:04:33 -8.139161 0.164547 BFGS: 137 14:04:33 -8.142683 0.170241 BFGS: 138 14:04:33 -8.146360 0.175513 BFGS: 139 14:04:33 -8.150086 0.180384 BFGS: 140 14:04:33 -8.153763 0.184898 BFGS: 141 14:04:34 -8.157330 0.189104 BFGS: 142 14:04:34 -8.160738 0.193036 BFGS: 143 14:04:34 -8.163952 0.196719 BFGS: 144 14:04:34 -8.166953 0.200172 BFGS: 145 14:04:34 -8.169739 0.203412 BFGS: 146 14:04:34 -8.172329 0.206446 BFGS: 147 14:04:34 -8.174770 0.209272 BFGS: 148 14:04:34 -8.177142 0.211875 BFGS: 149 14:04:34 -8.179565 0.214223 BFGS: 150 14:04:34 -8.182211 0.216256 BFGS: 151 14:04:34 -8.185624 0.217882 BFGS: 152 14:04:34 -8.188912 0.219387 BFGS: 153 14:04:34 -8.192375 0.217667 BFGS: 154 14:04:35 -8.196967 0.215571 BFGS: 155 14:04:35 -8.203047 0.212530 BFGS: 156 14:04:35 -8.211029 0.207910 BFGS: 157 14:04:35 -8.221440 0.200862 BFGS: 158 14:04:35 -8.232225 0.192559 BFGS: 159 14:04:35 -8.243430 0.183146 BFGS: 160 14:04:35 -8.255071 0.172749 BFGS: 161 14:04:35 -8.267106 0.161491 BFGS: 162 14:04:35 -8.279415 0.149490 BFGS: 163 14:04:35 -8.290130 0.138686 BFGS: 164 14:04:36 -8.299405 0.129053 BFGS: 165 14:04:36 -8.307377 0.120386 BFGS: 166 14:04:36 -8.314087 0.112483 BFGS: 167 14:04:36 -8.319528 0.105168 BFGS: 168 14:04:36 -8.323683 0.098303 BFGS: 169 14:04:36 -8.326980 0.091795 BFGS: 170 14:04:36 -8.328966 0.088242 BFGS: 171 14:04:36 -8.329913 0.084722 BFGS: 172 14:04:36 -8.330621 0.082639 BFGS: 173 14:04:36 -8.333655 0.074484 BFGS: 174 14:04:36 -8.338703 0.065616 BFGS: 175 14:04:36 -8.344777 0.069569 BFGS: 176 14:04:36 -8.349730 0.065665 BFGS: 177 14:04:37 -8.353940 0.058081 BFGS: 178 14:04:37 -8.357443 0.048306 BFGS: 179 14:04:37 -8.360177 0.037302 BFGS: 180 14:04:37 -8.362104 0.025792 BFGS: 181 14:04:37 -8.363251 0.014435 BFGS: 182 14:04:37 -8.363713 0.003867 BFGS: 183 14:04:37 -8.363749 0.002230 BFGS: 184 14:04:37 -8.363755 0.000941 BFGS: 185 14:04:37 -8.363757 0.000437 BFGS: 186 14:04:37 -8.363757 0.000185 BFGS: 187 14:04:37 -8.363757 0.000065 BFGS: 188 14:04:38 -8.363757 0.000016 BFGS: 189 14:04:38 -8.363757 0.000007 BFGS: 190 14:04:38 -8.363757 0.000003 BFGS: 191 14:04:38 -8.363757 0.000001 BFGS: 192 14:04:38 -8.363757 0.000000 BFGS: 193 14:04:38 -8.363757 0.000000 BFGS: 194 14:04:38 -8.363757 0.000000 BFGS: 195 14:04:38 -8.363757 0.000000 BFGS: 196 14:04:38 -8.363757 0.000000 Minimization converged after 196 steps. Maximum force component: 1.5278571667380614e-09 eV/Angstrom Maximum stress component: 6.447003876152839e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'F', 'F', 'F', 'F'] basis = [[0.14955899 0.75 0.0502205 ] [0.85044101 0.25 0.4497795 ] [0.85044101 0.25 0.9497795 ] [0.14955899 0.75 0.5502205 ] [0.39607088 0.25 0.17696456] [0.60392912 0.75 0.32303544] [0.60392912 0.75 0.82303544] [0.39607088 0.25 0.67696456]] cellpar = Cell([[10.731889645311043, 3.070229503299868e-17, 0.45523076147063507], [2.3102329157079253e-17, 4.803605907582888, 3.245127416036779e-17], [3.928299576905575, 6.000878789422056e-17, 8.767381654050983]]) forces = [[-8.40596547e-10 -1.52785717e-09 -5.07816492e-10] [ 8.40596547e-10 -1.52785717e-09 5.07816492e-10] [ 8.40596547e-10 1.52785717e-09 5.07816492e-10] [-8.40596547e-10 1.52785717e-09 -5.07816492e-10] [-1.17734284e-09 -1.26931022e-09 -2.55468996e-11] [ 1.17734284e-09 -1.26931022e-09 2.55468996e-11] [ 1.17734284e-09 1.26931022e-09 2.55468996e-11] [-1.17734284e-09 1.26931022e-09 -2.55468996e-11]] stress = [ 3.75837604e-12 5.19932475e-11 -6.44700388e-11 -1.16510552e-26 3.11207505e-11 3.12319940e-30] energy per atom = -1.0454696590319346 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB_mP8_14_e_e, while relaxed is AB_tP4_129_c_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.