element(s): ['Mo', 'Ni'] AFLOW prototype label: AB4_tI10_87_a_h Parameter names: ['a', 'c/a', 'x2', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.6931', '0.62094465', '0.40159241', '0.80168077'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mo', 'Ni'] representative atom coordinates = [[0. 0. 0. ] [0.40159241 0.80168077 0. ]] spacegroup = 87 cell = [[5.6931, 0, 0], [0, 5.6931, 0], [0, 0, 3.5351]] ========================================= Step Time Energy fmax BFGS: 0 09:23:36 -182.210240 21.3864 BFGS: 1 09:23:36 -190.769287 14.2197 BFGS: 2 09:23:36 -193.761604 9.7018 BFGS: 3 09:23:36 -195.594096 6.7299 BFGS: 4 09:23:36 -196.471465 4.1768 BFGS: 5 09:23:36 -196.961430 2.0770 BFGS: 6 09:23:36 -197.108820 0.7169 BFGS: 7 09:23:36 -197.127419 1.0215 BFGS: 8 09:23:36 -197.192178 1.7475 BFGS: 9 09:23:36 -197.255621 2.2891 BFGS: 10 09:23:36 -197.320295 2.8048 BFGS: 11 09:23:36 -197.378500 3.3674 BFGS: 12 09:23:36 -197.403023 2.4862 BFGS: 13 09:23:36 -197.551293 2.2503 BFGS: 14 09:23:36 -197.687843 2.5163 BFGS: 15 09:23:37 -197.834018 3.5563 BFGS: 16 09:23:37 -198.019827 2.4576 BFGS: 17 09:23:37 -198.192148 2.2338 BFGS: 18 09:23:37 -198.354184 2.1150 BFGS: 19 09:23:37 -198.515661 2.0326 BFGS: 20 09:23:37 -198.677470 1.9533 BFGS: 21 09:23:37 -198.839370 1.8695 BFGS: 22 09:23:37 -199.000973 2.0602 BFGS: 23 09:23:37 -199.161902 2.3647 BFGS: 24 09:23:37 -199.321932 2.6748 BFGS: 25 09:23:37 -199.480814 2.9802 BFGS: 26 09:23:37 -199.637645 3.2898 BFGS: 27 09:23:37 -199.792068 3.6045 BFGS: 28 09:23:37 -199.944231 3.9324 BFGS: 29 09:23:37 -200.093535 4.3014 BFGS: 30 09:23:37 -200.238441 4.7668 BFGS: 31 09:23:37 -200.379908 5.2306 BFGS: 32 09:23:37 -200.517257 5.6939 BFGS: 33 09:23:37 -200.649043 6.1673 BFGS: 34 09:23:37 -200.775162 6.6539 BFGS: 35 09:23:37 -200.894694 7.1390 BFGS: 36 09:23:37 -201.007506 7.6223 BFGS: 37 09:23:37 -201.113833 8.1006 BFGS: 38 09:23:37 -201.215245 8.5605 BFGS: 39 09:23:37 -201.311527 8.9985 BFGS: 40 09:23:37 -201.406495 9.4114 BFGS: 41 09:23:37 -201.503834 9.7817 BFGS: 42 09:23:37 -201.610224 10.0979 BFGS: 43 09:23:37 -201.735767 10.3142 BFGS: 44 09:23:37 -201.895369 10.3951 BFGS: 45 09:23:37 -202.106589 10.2844 BFGS: 46 09:23:37 -202.393458 9.8812 BFGS: 47 09:23:37 -202.805784 9.0096 BFGS: 48 09:23:37 -203.309398 7.5985 BFGS: 49 09:23:37 -203.888383 5.5139 BFGS: 50 09:23:37 -204.476498 1.9413 BFGS: 51 09:23:38 -204.588198 0.4026 BFGS: 52 09:23:38 -204.603246 0.1602 BFGS: 53 09:23:38 -204.605648 0.0566 BFGS: 54 09:23:38 -204.605801 0.0175 BFGS: 55 09:23:38 -204.605805 0.0032 BFGS: 56 09:23:38 -204.605805 0.0002 BFGS: 57 09:23:38 -204.605805 0.0000 BFGS: 58 09:23:38 -204.605805 0.0000 BFGS: 59 09:23:38 -204.605805 0.0000 BFGS: 60 09:23:38 -204.605805 0.0000 Minimization converged after 60 steps. Maximum force component: 3.144630643832629e-10 eV/Angstrom Maximum stress component: 9.856275887380101e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mo', 'Mo', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [3.79915172e-01 8.30281021e-01 4.24151852e-33] [6.20084828e-01 1.69718979e-01 7.42265741e-33] [1.69718979e-01 3.79915172e-01 8.48303704e-33] [8.30281021e-01 6.20084828e-01 8.48303704e-33] [8.79915172e-01 3.30281021e-01 5.00000000e-01] [1.20084828e-01 6.69718979e-01 5.00000000e-01] [6.69718979e-01 8.79915172e-01 5.00000000e-01] [3.30281021e-01 1.20084828e-01 5.00000000e-01]] cellpar = Cell([[6.442081967978885, 1.1482522621893015e-16, 1.1383819479357616e-31], [-1.148252262189302e-16, 6.442081967978884, -9.013420493635731e-17], [-2.653183666125763e-31, -7.149082152093473e-17, 2.9060232982659686]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.23092594e-10 -3.14463064e-10 4.39922783e-27] [-2.23092594e-10 3.14463064e-10 -4.39865471e-27] [ 3.14463064e-10 2.23092594e-10 -3.12082051e-27] [-3.14463064e-10 -2.23092594e-10 3.12139362e-27] [ 2.23092594e-10 -3.14463064e-10 4.39922783e-27] [-2.23092594e-10 3.14463064e-10 -4.39865471e-27] [ 3.14463064e-10 2.23092594e-10 -3.12082051e-27] [-3.14463064e-10 -2.23092594e-10 3.12082051e-27]] stress = [ 9.85627589e-11 9.85627589e-11 -4.74714391e-11 5.53791541e-27 2.09867562e-33 -3.08710672e-43] energy per atom = -20.460580497468683 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0