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 10:52:59 65.543794 26.732274 BFGS: 1 10:52:59 56.870679 22.150951 BFGS: 2 10:52:59 51.051458 19.618318 BFGS: 3 10:52:59 46.478159 17.802010 BFGS: 4 10:52:59 42.753867 16.390544 BFGS: 5 10:52:59 39.591680 15.440507 BFGS: 6 10:52:59 36.842861 14.630730 BFGS: 7 10:52:59 34.413306 13.899913 BFGS: 8 10:52:59 32.238355 13.233744 BFGS: 9 10:52:59 30.270752 12.622564 BFGS: 10 10:52:59 28.476594 12.060185 BFGS: 11 10:52:59 26.828613 11.710920 BFGS: 12 10:52:59 25.303509 11.423049 BFGS: 13 10:52:59 23.884428 11.148697 BFGS: 14 10:53:00 22.557737 10.883264 BFGS: 15 10:53:00 21.312370 10.631505 BFGS: 16 10:53:00 20.139421 10.390304 BFGS: 17 10:53:00 19.031504 10.144204 BFGS: 18 10:53:00 17.980119 9.893358 BFGS: 19 10:53:00 16.977195 9.649616 BFGS: 20 10:53:00 16.016454 9.401731 BFGS: 21 10:53:00 15.093691 9.154987 BFGS: 22 10:53:00 14.203866 8.911392 BFGS: 23 10:53:00 13.342440 8.664170 BFGS: 24 10:53:00 12.505035 8.433027 BFGS: 25 10:53:00 11.689376 8.180309 BFGS: 26 10:53:00 10.892358 7.926592 BFGS: 27 10:53:00 10.111564 7.671362 BFGS: 28 10:53:00 9.345146 7.414221 BFGS: 29 10:53:01 8.591821 7.154887 BFGS: 30 10:53:01 7.850851 6.893202 BFGS: 31 10:53:01 7.122022 6.629136 BFGS: 32 10:53:01 6.405545 6.363783 BFGS: 33 10:53:01 5.701623 6.095009 BFGS: 34 10:53:01 5.011777 5.824616 BFGS: 35 10:53:01 4.337090 5.559056 BFGS: 36 10:53:01 3.679740 5.286346 BFGS: 37 10:53:01 3.040315 5.013856 BFGS: 38 10:53:01 2.419970 4.744370 BFGS: 39 10:53:01 1.820149 4.474960 BFGS: 40 10:53:01 1.241189 4.210949 BFGS: 41 10:53:01 0.683054 3.946519 BFGS: 42 10:53:01 0.147363 3.686531 BFGS: 43 10:53:02 -0.366191 3.437527 BFGS: 44 10:53:02 -0.857706 3.260485 BFGS: 45 10:53:02 -1.327947 3.115955 BFGS: 46 10:53:02 -1.776788 2.973599 BFGS: 47 10:53:02 -2.204671 2.832882 BFGS: 48 10:53:02 -2.612207 2.707464 BFGS: 49 10:53:02 -2.999953 2.579177 BFGS: 50 10:53:02 -3.367718 2.437021 BFGS: 51 10:53:02 -3.713673 2.298074 BFGS: 52 10:53:02 -4.038557 2.166556 BFGS: 53 10:53:02 -4.336848 2.035576 BFGS: 54 10:53:02 -4.609474 1.910178 BFGS: 55 10:53:02 -4.859835 1.789837 BFGS: 56 10:53:02 -5.090815 1.673910 BFGS: 57 10:53:03 -5.305154 1.564891 BFGS: 58 10:53:03 -5.505965 1.457866 BFGS: 59 10:53:03 -5.695594 1.352208 BFGS: 60 10:53:03 -5.874839 1.280310 BFGS: 61 10:53:03 -6.044891 1.208606 BFGS: 62 10:53:03 -6.207380 1.136565 BFGS: 63 10:53:03 -6.363363 1.097539 BFGS: 64 10:53:03 -6.513529 1.111696 BFGS: 65 10:53:03 -6.657850 1.117291 BFGS: 66 10:53:03 -6.796034 1.113489 BFGS: 67 10:53:03 -6.927582 1.099889 BFGS: 68 10:53:03 -7.051828 1.076533 BFGS: 69 10:53:03 -7.168035 1.043885 BFGS: 70 10:53:03 -7.275486 1.002756 BFGS: 71 10:53:03 -7.373751 0.963381 BFGS: 72 10:53:03 -7.462953 0.906209 BFGS: 73 10:53:04 -7.542004 0.847602 BFGS: 74 10:53:04 -7.610583 0.780901 BFGS: 75 10:53:04 -7.669009 0.711620 BFGS: 76 10:53:04 -7.718294 0.639224 BFGS: 77 10:53:04 -7.760482 0.561376 BFGS: 78 10:53:04 -7.800340 0.469242 BFGS: 79 10:53:04 -7.838896 0.369689 BFGS: 80 10:53:04 -7.885859 0.233453 BFGS: 81 10:53:04 -7.916396 0.286386 BFGS: 82 10:53:04 -7.926015 0.287051 BFGS: 83 10:53:04 -7.929478 0.265754 BFGS: 84 10:53:04 -7.931157 0.249636 BFGS: 85 10:53:04 -7.935591 0.211791 BFGS: 86 10:53:04 -7.942970 0.175122 BFGS: 87 10:53:04 -7.951954 0.145260 BFGS: 88 10:53:05 -7.957462 0.138153 BFGS: 89 10:53:05 -7.959297 0.132323 BFGS: 90 10:53:05 -7.960116 0.129127 BFGS: 91 10:53:05 -7.961918 0.133670 BFGS: 92 10:53:05 -7.965669 0.140203 BFGS: 93 10:53:05 -7.972436 0.140932 BFGS: 94 10:53:05 -7.980484 0.129025 BFGS: 95 10:53:05 -7.985807 0.118996 BFGS: 96 10:53:05 -7.987741 0.124621 BFGS: 97 10:53:05 -7.989060 0.126736 BFGS: 98 10:53:05 -7.992044 0.126425 BFGS: 99 10:53:05 -7.998079 0.118440 BFGS: 100 10:53:05 -8.005662 0.102681 BFGS: 101 10:53:05 -8.012449 0.105118 BFGS: 102 10:53:05 -8.018485 0.129230 BFGS: 103 10:53:06 -8.023417 0.153860 BFGS: 104 10:53:06 -8.026990 0.177534 BFGS: 105 10:53:06 -8.029332 0.194500 BFGS: 106 10:53:06 -8.031895 0.201904 BFGS: 107 10:53:06 -8.038564 0.204745 BFGS: 108 10:53:06 -8.046053 0.201267 BFGS: 109 10:53:06 -8.055910 0.185832 BFGS: 110 10:53:06 -8.065329 0.158383 BFGS: 111 10:53:06 -8.074470 0.126931 BFGS: 112 10:53:06 -8.082291 0.104273 BFGS: 113 10:53:06 -8.087468 0.117596 BFGS: 114 10:53:06 -8.088770 0.122113 BFGS: 115 10:53:06 -8.089507 0.121100 BFGS: 116 10:53:06 -8.091542 0.114332 BFGS: 117 10:53:06 -8.094622 0.101813 BFGS: 118 10:53:07 -8.099171 0.083701 BFGS: 119 10:53:07 -8.103244 0.083676 BFGS: 120 10:53:07 -8.106697 0.088063 BFGS: 121 10:53:07 -8.109126 0.090342 BFGS: 122 10:53:07 -8.110360 0.089273 BFGS: 123 10:53:07 -8.111528 0.084525 BFGS: 124 10:53:07 -8.113811 0.075248 BFGS: 125 10:53:07 -8.116225 0.082850 BFGS: 126 10:53:07 -8.118552 0.090684 BFGS: 127 10:53:07 -8.120591 0.098597 BFGS: 128 10:53:07 -8.122292 0.106435 BFGS: 129 10:53:07 -8.123744 0.114086 BFGS: 130 10:53:07 -8.125102 0.121464 BFGS: 131 10:53:07 -8.126534 0.129353 BFGS: 132 10:53:07 -8.128285 0.137226 BFGS: 133 10:53:08 -8.130419 0.144746 BFGS: 134 10:53:08 -8.132961 0.151815 BFGS: 135 10:53:08 -8.135893 0.158412 BFGS: 136 10:53:08 -8.139161 0.164547 BFGS: 137 10:53:08 -8.142683 0.170241 BFGS: 138 10:53:08 -8.146360 0.175513 BFGS: 139 10:53:08 -8.150086 0.180384 BFGS: 140 10:53:08 -8.153763 0.184898 BFGS: 141 10:53:08 -8.157330 0.189104 BFGS: 142 10:53:08 -8.160738 0.193036 BFGS: 143 10:53:08 -8.163952 0.196719 BFGS: 144 10:53:08 -8.166953 0.200172 BFGS: 145 10:53:08 -8.169739 0.203412 BFGS: 146 10:53:08 -8.172329 0.206446 BFGS: 147 10:53:08 -8.174770 0.209272 BFGS: 148 10:53:09 -8.177142 0.211875 BFGS: 149 10:53:09 -8.179565 0.214223 BFGS: 150 10:53:09 -8.182211 0.216256 BFGS: 151 10:53:09 -8.185624 0.217882 BFGS: 152 10:53:09 -8.188912 0.219387 BFGS: 153 10:53:09 -8.192375 0.217667 BFGS: 154 10:53:09 -8.196967 0.215571 BFGS: 155 10:53:09 -8.203047 0.212530 BFGS: 156 10:53:09 -8.211029 0.207910 BFGS: 157 10:53:09 -8.221440 0.200862 BFGS: 158 10:53:09 -8.232225 0.192559 BFGS: 159 10:53:09 -8.243430 0.183146 BFGS: 160 10:53:09 -8.255071 0.172749 BFGS: 161 10:53:09 -8.267106 0.161491 BFGS: 162 10:53:09 -8.279415 0.149490 BFGS: 163 10:53:10 -8.290130 0.138686 BFGS: 164 10:53:10 -8.299405 0.129053 BFGS: 165 10:53:10 -8.307377 0.120386 BFGS: 166 10:53:10 -8.314087 0.112483 BFGS: 167 10:53:10 -8.319528 0.105168 BFGS: 168 10:53:10 -8.323683 0.098303 BFGS: 169 10:53:10 -8.326980 0.091795 BFGS: 170 10:53:10 -8.328966 0.088242 BFGS: 171 10:53:10 -8.329913 0.084722 BFGS: 172 10:53:10 -8.330621 0.082639 BFGS: 173 10:53:10 -8.333655 0.074484 BFGS: 174 10:53:10 -8.338703 0.065616 BFGS: 175 10:53:10 -8.344777 0.069569 BFGS: 176 10:53:10 -8.349730 0.065665 BFGS: 177 10:53:10 -8.353940 0.058081 BFGS: 178 10:53:11 -8.357443 0.048306 BFGS: 179 10:53:11 -8.360177 0.037302 BFGS: 180 10:53:11 -8.362104 0.025792 BFGS: 181 10:53:11 -8.363251 0.014435 BFGS: 182 10:53:11 -8.363713 0.003867 BFGS: 183 10:53:11 -8.363749 0.002230 BFGS: 184 10:53:11 -8.363755 0.000941 BFGS: 185 10:53:11 -8.363757 0.000437 BFGS: 186 10:53:11 -8.363757 0.000185 BFGS: 187 10:53:11 -8.363757 0.000065 BFGS: 188 10:53:11 -8.363757 0.000016 BFGS: 189 10:53:11 -8.363757 0.000007 BFGS: 190 10:53:11 -8.363757 0.000003 BFGS: 191 10:53:11 -8.363757 0.000001 BFGS: 192 10:53:11 -8.363757 0.000000 BFGS: 193 10:53:12 -8.363757 0.000000 BFGS: 194 10:53:12 -8.363757 0.000000 BFGS: 195 10:53:12 -8.363757 0.000000 BFGS: 196 10:53:12 -8.363757 0.000000 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.