element(s): ['Cl'] AFLOW prototype label: A_tP16_138_j Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.9051', '0.79965337', '0.34452449', '0.8973264', '0.39507294'] model name: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl'] representative atom coordinates = [[0.09452449 0.1473264 0.14507294]] spacegroup = 138 cell = [[10.9051, 0, 0], [0, 10.9051, 0], [0, 0, 8.7203]] ========================================= Step Time Energy fmax BFGS: 0 14:05:58 130.317772 31.429381 BFGS: 1 14:05:59 106.232970 25.712535 BFGS: 2 14:06:00 91.875006 22.541487 BFGS: 3 14:06:00 81.709734 20.731269 BFGS: 4 14:06:02 73.617614 19.198318 BFGS: 5 14:06:02 66.738213 17.827478 BFGS: 6 14:06:02 60.630868 16.558259 BFGS: 7 14:06:03 55.035204 15.354343 BFGS: 8 14:06:03 49.782155 14.192246 BFGS: 9 14:06:04 44.755914 13.056584 BFGS: 10 14:06:04 39.876716 11.938026 BFGS: 11 14:06:04 35.090335 10.832387 BFGS: 12 14:06:05 30.364937 9.738362 BFGS: 13 14:06:05 25.699362 8.661632 BFGS: 14 14:06:06 21.109393 7.610192 BFGS: 15 14:06:06 16.892212 6.737612 BFGS: 16 14:06:07 13.037416 6.012956 BFGS: 17 14:06:07 9.509013 5.350240 BFGS: 18 14:06:07 6.278240 4.742860 BFGS: 19 14:06:08 3.322212 4.185141 BFGS: 20 14:06:08 0.623730 3.671902 BFGS: 21 14:06:08 -1.803022 3.203230 BFGS: 22 14:06:09 -3.953009 2.777206 BFGS: 23 14:06:09 -5.845890 2.391509 BFGS: 24 14:06:09 -7.488896 2.033977 BFGS: 25 14:06:10 -8.895104 1.707229 BFGS: 26 14:06:10 -10.078460 1.410693 BFGS: 27 14:06:10 -11.054351 1.145684 BFGS: 28 14:06:10 -11.841545 0.918436 BFGS: 29 14:06:11 -12.460785 0.728531 BFGS: 30 14:06:11 -12.935748 0.574858 BFGS: 31 14:06:11 -13.284649 0.457204 BFGS: 32 14:06:11 -13.527930 0.374374 BFGS: 33 14:06:11 -13.683006 0.322096 BFGS: 34 14:06:11 -13.770860 0.294988 BFGS: 35 14:06:11 -13.806881 0.280261 BFGS: 36 14:06:12 -13.850017 0.259451 BFGS: 37 14:06:12 -13.949877 0.201929 BFGS: 38 14:06:12 -14.033426 0.127980 BFGS: 39 14:06:12 -14.059428 0.164757 BFGS: 40 14:06:13 -14.062983 0.176078 BFGS: 41 14:06:13 -14.064392 0.175513 BFGS: 42 14:06:13 -14.066815 0.173121 BFGS: 43 14:06:14 -14.073846 0.163547 BFGS: 44 14:06:14 -14.088311 0.139665 BFGS: 45 14:06:14 -14.103588 0.114164 BFGS: 46 14:06:15 -14.118554 0.089608 BFGS: 47 14:06:15 -14.133397 0.078941 BFGS: 48 14:06:15 -14.144928 0.068545 BFGS: 49 14:06:15 -14.152871 0.055001 BFGS: 50 14:06:16 -14.155091 0.046731 BFGS: 51 14:06:16 -14.155283 0.046656 BFGS: 52 14:06:16 -14.155754 0.047208 BFGS: 53 14:06:16 -14.156281 0.047388 BFGS: 54 14:06:17 -14.158138 0.046622 BFGS: 55 14:06:17 -14.161517 0.042687 BFGS: 56 14:06:17 -14.166921 0.045709 BFGS: 57 14:06:18 -14.171323 0.042247 BFGS: 58 14:06:18 -14.172940 0.031400 BFGS: 59 14:06:19 -14.173147 0.026091 BFGS: 60 14:06:19 -14.173170 0.025147 BFGS: 61 14:06:19 -14.173203 0.024097 BFGS: 62 14:06:19 -14.173291 0.021773 BFGS: 63 14:06:20 -14.173484 0.017234 BFGS: 64 14:06:20 -14.173837 0.011187 BFGS: 65 14:06:20 -14.174245 0.006566 BFGS: 66 14:06:20 -14.174464 0.002306 BFGS: 67 14:06:21 -14.174505 0.001061 BFGS: 68 14:06:21 -14.174507 0.000139 BFGS: 69 14:06:21 -14.174507 0.000005 BFGS: 70 14:06:22 -14.174507 0.000000 BFGS: 71 14:06:22 -14.174507 0.000000 Minimization converged after 71 steps. Maximum force component: 3.778393923149596e-09 eV/Angstrom Maximum stress component: 5.187567973181834e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl'] basis = [[1.00000000e+00 2.24164899e-01 1.25000000e-01] [2.29064989e-10 7.75835101e-01 1.25000000e-01] [2.75835101e-01 5.00000000e-01 6.25000000e-01] [7.24164899e-01 5.00000000e-01 6.25000000e-01] [5.00000000e-01 7.24164899e-01 8.75000000e-01] [5.00000000e-01 2.75835101e-01 8.75000000e-01] [2.24164899e-01 1.00000000e+00 3.75000000e-01] [7.75835101e-01 2.29066099e-10 3.75000000e-01] [5.00000000e-01 2.75835101e-01 3.75000000e-01] [5.00000000e-01 7.24164899e-01 3.75000000e-01] [2.24164899e-01 2.29066099e-10 8.75000000e-01] [7.75835101e-01 1.00000000e+00 8.75000000e-01] [1.00000000e+00 7.75835101e-01 6.25000000e-01] [2.29064989e-10 2.24164899e-01 6.25000000e-01] [2.75835101e-01 5.00000000e-01 1.25000000e-01] [7.24164899e-01 5.00000000e-01 1.25000000e-01]] cellpar = Cell([[11.988400060671394, 2.2057572499998303e-35, -1.689302878317151e-36], [2.1095749690415988e-35, 11.988400060671394, -4.8080981894786156e-18], [4.706956612792886e-36, -3.8390044309822885e-18, 9.683285882157318]]) forces = [[ 3.77839392e-09 -1.58259985e-09 1.80878524e-09] [-3.77839392e-09 1.58259985e-09 1.80878524e-09] [ 1.58259985e-09 3.77839392e-09 1.80878524e-09] [-1.58259985e-09 -3.77839392e-09 1.80878524e-09] [-3.77839392e-09 -1.58259985e-09 -1.80878524e-09] [ 3.77839392e-09 1.58259985e-09 -1.80878524e-09] [-1.58259985e-09 3.77839392e-09 -1.80878524e-09] [ 1.58259985e-09 -3.77839392e-09 -1.80878524e-09] [-3.77839392e-09 1.58259985e-09 -1.80878524e-09] [ 3.77839392e-09 -1.58259985e-09 -1.80878524e-09] [-1.58259985e-09 -3.77839392e-09 -1.80878524e-09] [ 1.58259985e-09 3.77839392e-09 -1.80878524e-09] [ 3.77839392e-09 1.58259985e-09 1.80878524e-09] [-3.77839392e-09 -1.58259985e-09 1.80878524e-09] [ 1.58259985e-09 -3.77839392e-09 1.80878524e-09] [-1.58259985e-09 3.77839392e-09 1.80878524e-09]] stress = [ 5.18756797e-11 5.18756797e-11 -4.80802758e-13 -1.45415357e-27 6.63615461e-36 -2.72729973e-52] energy per atom = -0.8859067154704399 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_tP16_138_j, while relaxed is A_tI8_139_i. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.