element(s): ['Ca', 'Cd'] AFLOW prototype label: A3B2_tP20_136_dfg_j Parameter names: ['a', 'c/a', 'x2', 'x3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.8551', '0.90512812', '0.19891606', '0.35438573', '0.3753618', '0.30367902'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Ca', 'Ca', 'Cd'] representative atom coordinates = [[0. 0.5 0.25 ] [0.19891606 0.19891606 0. ] [0.35438573 0.64561427 0. ] [0.3753618 0.3753618 0.30367902]] spacegroup = 136 cell = [[8.8551, 0, 0], [0, 8.8551, 0], [0, 0, 8.015]] ========================================= Step Time Energy fmax BFGS: 0 18:21:21 -12.160600 0.7865 BFGS: 1 18:21:21 -12.186459 0.7865 BFGS: 2 18:21:21 -12.301507 0.7867 BFGS: 3 18:21:21 -12.416441 0.7862 BFGS: 4 18:21:21 -12.531185 0.7850 BFGS: 5 18:21:21 -12.645666 0.7832 BFGS: 6 18:21:21 -12.759800 0.7809 BFGS: 7 18:21:21 -12.873493 0.7780 BFGS: 8 18:21:21 -12.986664 0.7746 BFGS: 9 18:21:21 -13.099230 0.7707 BFGS: 10 18:21:21 -13.211070 0.7658 BFGS: 11 18:21:22 -13.322115 0.7607 BFGS: 12 18:21:22 -13.432247 0.7545 BFGS: 13 18:21:22 -13.541339 0.7474 BFGS: 14 18:21:22 -13.649341 0.7404 BFGS: 15 18:21:22 -13.756081 0.7315 BFGS: 16 18:21:22 -13.861412 0.7218 BFGS: 17 18:21:22 -13.965218 0.7112 BFGS: 18 18:21:22 -14.067376 0.6996 BFGS: 19 18:21:22 -14.167787 0.6872 BFGS: 20 18:21:22 -14.266277 0.6735 BFGS: 21 18:21:22 -14.362688 0.6586 BFGS: 22 18:21:22 -14.456803 0.6423 BFGS: 23 18:21:22 -14.548432 0.6247 BFGS: 24 18:21:22 -14.637390 0.6058 BFGS: 25 18:21:22 -14.723491 0.5858 BFGS: 26 18:21:22 -14.806534 0.5641 BFGS: 27 18:21:22 -14.886316 0.5411 BFGS: 28 18:21:22 -14.962647 0.5166 BFGS: 29 18:21:22 -15.035256 0.4903 BFGS: 30 18:21:22 -15.103928 0.4621 BFGS: 31 18:21:22 -15.168426 0.4332 BFGS: 32 18:21:22 -15.228468 0.4015 BFGS: 33 18:21:22 -15.283734 0.3678 BFGS: 34 18:21:22 -15.333962 0.3322 BFGS: 35 18:21:22 -15.378838 0.2949 BFGS: 36 18:21:22 -15.418022 0.2550 BFGS: 37 18:21:22 -15.451226 0.2135 BFGS: 38 18:21:22 -15.478122 0.1696 BFGS: 39 18:21:22 -15.498352 0.1231 BFGS: 40 18:21:22 -15.511654 0.0905 BFGS: 41 18:21:22 -15.517915 0.0813 BFGS: 42 18:21:22 -15.519179 0.0750 BFGS: 43 18:21:22 -15.521921 0.0618 BFGS: 44 18:21:22 -15.526240 0.0742 BFGS: 45 18:21:22 -15.530415 0.0922 BFGS: 46 18:21:22 -15.533255 0.0977 BFGS: 47 18:21:22 -15.535335 0.0880 BFGS: 48 18:21:22 -15.538128 0.0710 BFGS: 49 18:21:22 -15.541572 0.0709 BFGS: 50 18:21:22 -15.543954 0.0518 BFGS: 51 18:21:22 -15.544612 0.0340 BFGS: 52 18:21:22 -15.544729 0.0276 BFGS: 53 18:21:22 -15.544784 0.0255 BFGS: 54 18:21:22 -15.544898 0.0227 BFGS: 55 18:21:22 -15.545009 0.0214 BFGS: 56 18:21:22 -15.545098 0.0218 BFGS: 57 18:21:22 -15.545172 0.0229 BFGS: 58 18:21:22 -15.545293 0.0241 BFGS: 59 18:21:22 -15.545548 0.0246 BFGS: 60 18:21:22 -15.546023 0.0249 BFGS: 61 18:21:22 -15.546615 0.0182 BFGS: 62 18:21:22 -15.546978 0.0084 BFGS: 63 18:21:22 -15.547064 0.0027 BFGS: 64 18:21:22 -15.547070 0.0007 BFGS: 65 18:21:22 -15.547071 0.0005 BFGS: 66 18:21:22 -15.547071 0.0005 BFGS: 67 18:21:22 -15.547071 0.0004 BFGS: 68 18:21:22 -15.547071 0.0003 BFGS: 69 18:21:22 -15.547071 0.0001 BFGS: 70 18:21:22 -15.547071 0.0000 BFGS: 71 18:21:22 -15.547071 0.0000 BFGS: 72 18:21:22 -15.547071 0.0000 BFGS: 73 18:21:22 -15.547071 0.0000 Minimization converged after 73 steps. Maximum force component: 3.777375014968402e-09 eV/Angstrom Maximum stress component: 2.0566473214014728e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd'] basis = [[0.00000000e+00 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [5.00000000e-01 0.00000000e+00 2.50000000e-01] [5.00000000e-01 4.22190561e-33 7.50000000e-01] [2.10626922e-01 2.10626922e-01 9.69977050e-33] [7.89373078e-01 7.89373078e-01 0.00000000e+00] [2.89373078e-01 7.10626922e-01 5.00000000e-01] [7.10626922e-01 2.89373078e-01 5.00000000e-01] [3.51732575e-01 6.48267425e-01 0.00000000e+00] [6.48267425e-01 3.51732575e-01 9.91532095e-33] [8.51732575e-01 8.51732575e-01 5.00000000e-01] [1.48267425e-01 1.48267425e-01 5.00000000e-01] [3.83227174e-01 3.83227174e-01 3.11576799e-01] [6.16772826e-01 6.16772826e-01 3.11576799e-01] [1.16772826e-01 8.83227174e-01 8.11576799e-01] [8.83227174e-01 1.16772826e-01 8.11576799e-01] [1.16772826e-01 8.83227174e-01 1.88423201e-01] [8.83227174e-01 1.16772826e-01 1.88423201e-01] [3.83227174e-01 3.83227174e-01 6.88423201e-01] [6.16772826e-01 6.16772826e-01 6.88423201e-01]] cellpar = Cell([[8.028688979484684, 1.5220392213484554e-36, 7.519519336951746e-32], [-4.954940020771312e-37, 8.028688979484686, 6.756540987407763e-18], [-2.910414550482865e-32, 6.3343293001856e-18, 7.147950356767672]]) forces = [[ 1.97922464e-31 9.89612321e-32 8.32807975e-50] [-6.10743511e-69 9.89612321e-32 8.32807975e-50] [ 1.97922464e-31 -1.97922464e-31 -2.20263226e-32] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.99793942e-09 1.99793942e-09 1.68136537e-27] [-1.99793942e-09 -1.99793942e-09 -1.68136537e-27] [-1.99793942e-09 1.99793942e-09 1.68136537e-27] [ 1.99793942e-09 -1.99793942e-09 -1.68136537e-27] [ 3.77737501e-09 -3.77737501e-09 -3.17884890e-27] [-3.77737501e-09 3.77737501e-09 3.17884890e-27] [ 3.77737501e-09 3.77737501e-09 3.17885991e-27] [-3.77737501e-09 -3.77737501e-09 -3.17887092e-27] [-8.75666978e-10 -8.75666978e-10 1.10081941e-09] [ 8.75666978e-10 8.75666978e-10 1.10081941e-09] [ 8.75666978e-10 -8.75666978e-10 1.10081941e-09] [-8.75666978e-10 8.75666978e-10 1.10081941e-09] [ 8.75666978e-10 -8.75666978e-10 -1.10081941e-09] [-8.75666978e-10 8.75666978e-10 -1.10081941e-09] [-8.75666978e-10 -8.75666978e-10 -1.10081941e-09] [ 8.75666978e-10 8.75666978e-10 -1.10081941e-09]] stress = [ 1.80550410e-10 1.80550410e-10 -2.05664732e-10 -8.35746177e-26 -5.36950554e-35 -1.73058588e-50] energy per atom = -0.7773535663337441 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0