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_000 ==== 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 17:26:30 130.317772 31.4294 BFGS: 1 17:26:30 106.232970 25.7125 BFGS: 2 17:26:30 91.875006 22.5415 BFGS: 3 17:26:30 81.709734 20.7313 BFGS: 4 17:26:30 73.617614 19.1983 BFGS: 5 17:26:30 66.738213 17.8275 BFGS: 6 17:26:30 60.630868 16.5583 BFGS: 7 17:26:30 55.035204 15.3543 BFGS: 8 17:26:30 49.782155 14.1922 BFGS: 9 17:26:30 44.755914 13.0566 BFGS: 10 17:26:31 39.876716 11.9380 BFGS: 11 17:26:31 35.090335 10.8324 BFGS: 12 17:26:31 30.364937 9.7384 BFGS: 13 17:26:31 25.699362 8.6616 BFGS: 14 17:26:31 21.109393 7.6102 BFGS: 15 17:26:31 16.892212 6.7376 BFGS: 16 17:26:31 13.037416 6.0130 BFGS: 17 17:26:31 9.509013 5.3502 BFGS: 18 17:26:31 6.278240 4.7429 BFGS: 19 17:26:31 3.322212 4.1851 BFGS: 20 17:26:31 0.623730 3.6719 BFGS: 21 17:26:31 -1.803022 3.2032 BFGS: 22 17:26:31 -3.953009 2.7772 BFGS: 23 17:26:31 -5.845890 2.3915 BFGS: 24 17:26:32 -7.488896 2.0340 BFGS: 25 17:26:32 -8.895104 1.7072 BFGS: 26 17:26:32 -10.078460 1.4107 BFGS: 27 17:26:32 -11.054351 1.1457 BFGS: 28 17:26:32 -11.841545 0.9184 BFGS: 29 17:26:32 -12.460785 0.7285 BFGS: 30 17:26:32 -12.935748 0.5749 BFGS: 31 17:26:32 -13.284649 0.4572 BFGS: 32 17:26:32 -13.527930 0.3744 BFGS: 33 17:26:32 -13.683006 0.3221 BFGS: 34 17:26:32 -13.770860 0.2950 BFGS: 35 17:26:32 -13.806881 0.2803 BFGS: 36 17:26:32 -13.850017 0.2595 BFGS: 37 17:26:32 -13.949877 0.2019 BFGS: 38 17:26:32 -14.033426 0.1280 BFGS: 39 17:26:33 -14.059428 0.1648 BFGS: 40 17:26:33 -14.062983 0.1761 BFGS: 41 17:26:33 -14.064392 0.1755 BFGS: 42 17:26:33 -14.066815 0.1731 BFGS: 43 17:26:33 -14.073846 0.1635 BFGS: 44 17:26:33 -14.088311 0.1397 BFGS: 45 17:26:33 -14.103588 0.1142 BFGS: 46 17:26:33 -14.118554 0.0896 BFGS: 47 17:26:33 -14.133397 0.0789 BFGS: 48 17:26:33 -14.144928 0.0685 BFGS: 49 17:26:33 -14.152871 0.0550 BFGS: 50 17:26:33 -14.155091 0.0467 BFGS: 51 17:26:33 -14.155283 0.0467 BFGS: 52 17:26:33 -14.155754 0.0472 BFGS: 53 17:26:34 -14.156281 0.0474 BFGS: 54 17:26:34 -14.158138 0.0466 BFGS: 55 17:26:34 -14.161517 0.0427 BFGS: 56 17:26:34 -14.166921 0.0457 BFGS: 57 17:26:34 -14.171323 0.0422 BFGS: 58 17:26:34 -14.172940 0.0314 BFGS: 59 17:26:34 -14.173147 0.0261 BFGS: 60 17:26:34 -14.173170 0.0251 BFGS: 61 17:26:34 -14.173203 0.0241 BFGS: 62 17:26:34 -14.173291 0.0218 BFGS: 63 17:26:34 -14.173484 0.0172 BFGS: 64 17:26:34 -14.173837 0.0112 BFGS: 65 17:26:34 -14.174245 0.0066 BFGS: 66 17:26:34 -14.174464 0.0023 BFGS: 67 17:26:34 -14.174505 0.0011 BFGS: 68 17:26:35 -14.174507 0.0001 BFGS: 69 17:26:35 -14.174507 0.0000 BFGS: 70 17:26:35 -14.174507 0.0000 BFGS: 71 17:26:35 -14.174507 0.0000 Minimization converged after 71 steps. Maximum force component: 3.778393877504686e-09 eV/Angstrom Maximum stress component: 5.187565399887979e-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] [2.29066099e-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 2.29066321e-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 2.29066321e-10 8.75000000e-01] [7.75835101e-01 1.00000000e+00 8.75000000e-01] [1.00000000e+00 7.75835101e-01 6.25000000e-01] [2.29066099e-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([[11.988400060671388, 9.305425510966472e-35, 2.4697227652420432e-36], [9.675508062231324e-35, 11.98840006067139, -3.225179141377614e-19], [6.959260133284939e-37, -2.654827827562016e-19, 9.683285882157318]]) forces = [[ 3.77839388e-09 -1.58259957e-09 1.80878513e-09] [-3.77839388e-09 1.58259957e-09 1.80878513e-09] [ 1.58259957e-09 3.77839388e-09 1.80878513e-09] [-1.58259957e-09 -3.77839388e-09 1.80878513e-09] [-3.77839388e-09 -1.58259957e-09 -1.80878513e-09] [ 3.77839388e-09 1.58259957e-09 -1.80878513e-09] [-1.58259957e-09 3.77839388e-09 -1.80878513e-09] [ 1.58259957e-09 -3.77839388e-09 -1.80878513e-09] [-3.77839388e-09 1.58259957e-09 -1.80878513e-09] [ 3.77839388e-09 -1.58259957e-09 -1.80878513e-09] [-1.58259957e-09 -3.77839388e-09 -1.80878513e-09] [ 1.58259957e-09 3.77839388e-09 -1.80878513e-09] [ 3.77839388e-09 1.58259957e-09 1.80878513e-09] [-3.77839388e-09 -1.58259957e-09 1.80878513e-09] [ 1.58259957e-09 -3.77839388e-09 1.80878513e-09] [-1.58259957e-09 3.77839388e-09 1.80878513e-09]] stress = [ 5.18756540e-11 5.18756540e-11 -4.80822079e-13 2.44582354e-28 1.32723092e-35 1.07136484e-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.