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_000 ==== 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 16:15:00 65.543794 26.7323 BFGS: 1 16:15:00 56.870679 22.1510 BFGS: 2 16:15:00 51.051458 19.6183 BFGS: 3 16:15:00 46.478159 17.8020 BFGS: 4 16:15:00 42.753867 16.3905 BFGS: 5 16:15:00 39.591680 15.4405 BFGS: 6 16:15:00 36.842861 14.6307 BFGS: 7 16:15:00 34.413306 13.8999 BFGS: 8 16:15:00 32.238355 13.2337 BFGS: 9 16:15:00 30.270752 12.6226 BFGS: 10 16:15:00 28.476594 12.0602 BFGS: 11 16:15:00 26.828613 11.7109 BFGS: 12 16:15:01 25.303509 11.4230 BFGS: 13 16:15:01 23.884428 11.1487 BFGS: 14 16:15:01 22.557737 10.8833 BFGS: 15 16:15:01 21.312370 10.6315 BFGS: 16 16:15:01 20.139421 10.3903 BFGS: 17 16:15:01 19.031504 10.1442 BFGS: 18 16:15:01 17.980119 9.8934 BFGS: 19 16:15:01 16.977195 9.6496 BFGS: 20 16:15:01 16.016454 9.4017 BFGS: 21 16:15:01 15.093691 9.1550 BFGS: 22 16:15:01 14.203866 8.9114 BFGS: 23 16:15:01 13.342440 8.6642 BFGS: 24 16:15:01 12.505035 8.4330 BFGS: 25 16:15:01 11.689376 8.1803 BFGS: 26 16:15:01 10.892358 7.9266 BFGS: 27 16:15:02 10.111564 7.6714 BFGS: 28 16:15:02 9.345146 7.4142 BFGS: 29 16:15:02 8.591821 7.1549 BFGS: 30 16:15:02 7.850851 6.8932 BFGS: 31 16:15:02 7.122022 6.6291 BFGS: 32 16:15:02 6.405545 6.3638 BFGS: 33 16:15:02 5.701623 6.0950 BFGS: 34 16:15:02 5.011777 5.8246 BFGS: 35 16:15:02 4.337090 5.5591 BFGS: 36 16:15:02 3.679740 5.2863 BFGS: 37 16:15:02 3.040315 5.0139 BFGS: 38 16:15:02 2.419970 4.7444 BFGS: 39 16:15:02 1.820149 4.4750 BFGS: 40 16:15:02 1.241189 4.2109 BFGS: 41 16:15:02 0.683054 3.9465 BFGS: 42 16:15:02 0.147363 3.6865 BFGS: 43 16:15:03 -0.366191 3.4375 BFGS: 44 16:15:03 -0.857706 3.2605 BFGS: 45 16:15:03 -1.327947 3.1160 BFGS: 46 16:15:03 -1.776788 2.9736 BFGS: 47 16:15:03 -2.204671 2.8329 BFGS: 48 16:15:03 -2.612207 2.7075 BFGS: 49 16:15:03 -2.999953 2.5792 BFGS: 50 16:15:03 -3.367718 2.4370 BFGS: 51 16:15:03 -3.713673 2.2981 BFGS: 52 16:15:03 -4.038557 2.1666 BFGS: 53 16:15:03 -4.336848 2.0356 BFGS: 54 16:15:03 -4.609474 1.9102 BFGS: 55 16:15:03 -4.859835 1.7898 BFGS: 56 16:15:03 -5.090815 1.6739 BFGS: 57 16:15:03 -5.305154 1.5649 BFGS: 58 16:15:04 -5.505965 1.4579 BFGS: 59 16:15:04 -5.695594 1.3522 BFGS: 60 16:15:04 -5.874839 1.2803 BFGS: 61 16:15:04 -6.044891 1.2086 BFGS: 62 16:15:04 -6.207380 1.1366 BFGS: 63 16:15:04 -6.363363 1.0975 BFGS: 64 16:15:04 -6.513529 1.1117 BFGS: 65 16:15:04 -6.657850 1.1173 BFGS: 66 16:15:04 -6.796034 1.1135 BFGS: 67 16:15:04 -6.927582 1.0999 BFGS: 68 16:15:04 -7.051828 1.0765 BFGS: 69 16:15:04 -7.168035 1.0439 BFGS: 70 16:15:04 -7.275486 1.0028 BFGS: 71 16:15:04 -7.373751 0.9634 BFGS: 72 16:15:04 -7.462953 0.9062 BFGS: 73 16:15:05 -7.542004 0.8476 BFGS: 74 16:15:05 -7.610583 0.7809 BFGS: 75 16:15:05 -7.669009 0.7116 BFGS: 76 16:15:05 -7.718294 0.6392 BFGS: 77 16:15:05 -7.760482 0.5614 BFGS: 78 16:15:05 -7.800340 0.4692 BFGS: 79 16:15:05 -7.838896 0.3697 BFGS: 80 16:15:05 -7.885859 0.2335 BFGS: 81 16:15:05 -7.916396 0.2864 BFGS: 82 16:15:05 -7.926015 0.2871 BFGS: 83 16:15:05 -7.929478 0.2658 BFGS: 84 16:15:05 -7.931157 0.2496 BFGS: 85 16:15:05 -7.935591 0.2118 BFGS: 86 16:15:05 -7.942970 0.1751 BFGS: 87 16:15:05 -7.951954 0.1453 BFGS: 88 16:15:05 -7.957462 0.1382 BFGS: 89 16:15:06 -7.959297 0.1323 BFGS: 90 16:15:06 -7.960116 0.1291 BFGS: 91 16:15:06 -7.961918 0.1337 BFGS: 92 16:15:06 -7.965669 0.1402 BFGS: 93 16:15:06 -7.972436 0.1409 BFGS: 94 16:15:06 -7.980484 0.1290 BFGS: 95 16:15:06 -7.985807 0.1190 BFGS: 96 16:15:06 -7.987741 0.1246 BFGS: 97 16:15:06 -7.989060 0.1267 BFGS: 98 16:15:06 -7.992044 0.1264 BFGS: 99 16:15:06 -7.998079 0.1184 BFGS: 100 16:15:06 -8.005662 0.1027 BFGS: 101 16:15:06 -8.012449 0.1051 BFGS: 102 16:15:06 -8.018485 0.1292 BFGS: 103 16:15:06 -8.023417 0.1539 BFGS: 104 16:15:07 -8.026990 0.1775 BFGS: 105 16:15:07 -8.029332 0.1945 BFGS: 106 16:15:07 -8.031895 0.2019 BFGS: 107 16:15:07 -8.038564 0.2047 BFGS: 108 16:15:07 -8.046053 0.2013 BFGS: 109 16:15:07 -8.055910 0.1858 BFGS: 110 16:15:07 -8.065329 0.1584 BFGS: 111 16:15:07 -8.074470 0.1269 BFGS: 112 16:15:07 -8.082291 0.1043 BFGS: 113 16:15:07 -8.087468 0.1176 BFGS: 114 16:15:07 -8.088770 0.1221 BFGS: 115 16:15:07 -8.089507 0.1211 BFGS: 116 16:15:07 -8.091542 0.1143 BFGS: 117 16:15:07 -8.094622 0.1018 BFGS: 118 16:15:07 -8.099171 0.0837 BFGS: 119 16:15:07 -8.103244 0.0837 BFGS: 120 16:15:08 -8.106697 0.0881 BFGS: 121 16:15:08 -8.109126 0.0903 BFGS: 122 16:15:08 -8.110360 0.0893 BFGS: 123 16:15:08 -8.111528 0.0845 BFGS: 124 16:15:08 -8.113811 0.0752 BFGS: 125 16:15:08 -8.116225 0.0829 BFGS: 126 16:15:08 -8.118552 0.0907 BFGS: 127 16:15:08 -8.120591 0.0986 BFGS: 128 16:15:08 -8.122292 0.1064 BFGS: 129 16:15:08 -8.123744 0.1141 BFGS: 130 16:15:08 -8.125102 0.1215 BFGS: 131 16:15:08 -8.126534 0.1294 BFGS: 132 16:15:08 -8.128285 0.1372 BFGS: 133 16:15:08 -8.130419 0.1447 BFGS: 134 16:15:08 -8.132961 0.1518 BFGS: 135 16:15:09 -8.135893 0.1584 BFGS: 136 16:15:09 -8.139161 0.1645 BFGS: 137 16:15:09 -8.142683 0.1702 BFGS: 138 16:15:09 -8.146360 0.1755 BFGS: 139 16:15:09 -8.150086 0.1804 BFGS: 140 16:15:09 -8.153763 0.1849 BFGS: 141 16:15:09 -8.157330 0.1891 BFGS: 142 16:15:09 -8.160738 0.1930 BFGS: 143 16:15:09 -8.163952 0.1967 BFGS: 144 16:15:09 -8.166953 0.2002 BFGS: 145 16:15:09 -8.169739 0.2034 BFGS: 146 16:15:09 -8.172329 0.2064 BFGS: 147 16:15:09 -8.174770 0.2093 BFGS: 148 16:15:09 -8.177142 0.2119 BFGS: 149 16:15:09 -8.179565 0.2142 BFGS: 150 16:15:10 -8.182211 0.2163 BFGS: 151 16:15:10 -8.185624 0.2179 BFGS: 152 16:15:10 -8.188912 0.2194 BFGS: 153 16:15:10 -8.192375 0.2177 BFGS: 154 16:15:10 -8.196967 0.2156 BFGS: 155 16:15:10 -8.203047 0.2125 BFGS: 156 16:15:10 -8.211029 0.2079 BFGS: 157 16:15:10 -8.221440 0.2009 BFGS: 158 16:15:10 -8.232225 0.1926 BFGS: 159 16:15:10 -8.243430 0.1831 BFGS: 160 16:15:10 -8.255071 0.1727 BFGS: 161 16:15:10 -8.267106 0.1615 BFGS: 162 16:15:10 -8.279415 0.1495 BFGS: 163 16:15:10 -8.290130 0.1387 BFGS: 164 16:15:10 -8.299405 0.1291 BFGS: 165 16:15:10 -8.307377 0.1204 BFGS: 166 16:15:11 -8.314087 0.1125 BFGS: 167 16:15:11 -8.319528 0.1052 BFGS: 168 16:15:11 -8.323683 0.0983 BFGS: 169 16:15:11 -8.326980 0.0918 BFGS: 170 16:15:11 -8.328966 0.0882 BFGS: 171 16:15:11 -8.329913 0.0847 BFGS: 172 16:15:11 -8.330621 0.0826 BFGS: 173 16:15:11 -8.333655 0.0745 BFGS: 174 16:15:11 -8.338703 0.0656 BFGS: 175 16:15:11 -8.344777 0.0696 BFGS: 176 16:15:11 -8.349730 0.0657 BFGS: 177 16:15:11 -8.353940 0.0581 BFGS: 178 16:15:11 -8.357443 0.0483 BFGS: 179 16:15:11 -8.360177 0.0373 BFGS: 180 16:15:11 -8.362104 0.0258 BFGS: 181 16:15:12 -8.363251 0.0144 BFGS: 182 16:15:12 -8.363713 0.0039 BFGS: 183 16:15:12 -8.363749 0.0022 BFGS: 184 16:15:12 -8.363755 0.0009 BFGS: 185 16:15:12 -8.363757 0.0004 BFGS: 186 16:15:12 -8.363757 0.0002 BFGS: 187 16:15:12 -8.363757 0.0001 BFGS: 188 16:15:12 -8.363757 0.0000 BFGS: 189 16:15:12 -8.363757 0.0000 BFGS: 190 16:15:12 -8.363757 0.0000 BFGS: 191 16:15:12 -8.363757 0.0000 BFGS: 192 16:15:12 -8.363757 0.0000 BFGS: 193 16:15:12 -8.363757 0.0000 BFGS: 194 16:15:12 -8.363757 0.0000 BFGS: 195 16:15:13 -8.363757 0.0000 BFGS: 196 16:15:13 -8.363757 0.0000 Minimization converged after 196 steps. Maximum force component: 1.5278593941230052e-09 eV/Angstrom Maximum stress component: 6.446992544366808e-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([[10.731889645311037, 5.589142915724012e-17, 0.4552307614708376], [5.5466774365175927e-17, 4.803605907582888, 1.0578391998719341e-16], [3.9282995769054034, 1.7325212356285361e-16, 8.767381654051059]]) forces = [[-8.40573715e-10 -1.52785939e-09 -5.07811838e-10] [ 8.40573715e-10 -1.52785939e-09 5.07811838e-10] [ 8.40573715e-10 1.52785939e-09 5.07811838e-10] [-8.40573715e-10 1.52785939e-09 -5.07811838e-10] [-1.17734695e-09 -1.26931071e-09 -2.55470186e-11] [ 1.17734695e-09 -1.26931071e-09 2.55470186e-11] [ 1.17734695e-09 1.26931071e-09 2.55470186e-11] [-1.17734695e-09 1.26931071e-09 -2.55470186e-11]] stress = [ 3.75837735e-12 5.19932694e-11 -6.44699254e-11 -1.17998859e-26 3.11206736e-11 7.49873168e-30] energy per atom = -1.0454696590319343 =============================================== 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.