element(s): ['Ca', 'Cd'] AFLOW prototype label: AB2_hP12_194_f_ah Parameter names: ['a', 'c/a', 'z2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.0575', '1.5959224', '0.56067228', '0.17050282'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Cd', 'Cd'] representative atom coordinates = [[0.33333333 0.66666667 0.06067228] [0. 0. 0. ] [0.82949718 0.65899436 0.25 ]] spacegroup = 194 cell = [[6.0575, 0, 0], [-3.02875, 5.2459488834242, 0], [0, 0, 9.6673]] ========================================= Step Time Energy fmax BFGS: 0 17:25:53 -5.655483 0.5877 BFGS: 1 17:25:53 -5.669986 0.5875 BFGS: 2 17:25:53 -5.756180 0.5860 BFGS: 3 17:25:53 -5.841945 0.5835 BFGS: 4 17:25:53 -5.927150 0.5799 BFGS: 5 17:25:53 -6.011537 0.5745 BFGS: 6 17:25:53 -6.094884 0.5676 BFGS: 7 17:25:53 -6.176980 0.5595 BFGS: 8 17:25:53 -6.257565 0.5495 BFGS: 9 17:25:53 -6.336359 0.5374 BFGS: 10 17:25:53 -6.413094 0.5239 BFGS: 11 17:25:53 -6.487418 0.5076 BFGS: 12 17:25:54 -6.558992 0.4888 BFGS: 13 17:25:54 -6.627388 0.4676 BFGS: 14 17:25:54 -6.692226 0.4433 BFGS: 15 17:25:54 -6.753044 0.4164 BFGS: 16 17:25:54 -6.809359 0.3858 BFGS: 17 17:25:54 -6.860620 0.3514 BFGS: 18 17:25:54 -6.906264 0.3138 BFGS: 19 17:25:54 -6.945786 0.2716 BFGS: 20 17:25:54 -6.978435 0.2244 BFGS: 21 17:25:54 -7.003506 0.1724 BFGS: 22 17:25:54 -7.020301 0.1150 BFGS: 23 17:25:54 -7.028091 0.0522 BFGS: 24 17:25:54 -7.028677 0.0743 BFGS: 25 17:25:54 -7.028816 0.0754 BFGS: 26 17:25:54 -7.031606 0.0784 BFGS: 27 17:25:54 -7.033014 0.0620 BFGS: 28 17:25:54 -7.033923 0.0367 BFGS: 29 17:25:54 -7.034264 0.0351 BFGS: 30 17:25:54 -7.034697 0.0287 BFGS: 31 17:25:54 -7.035212 0.0176 BFGS: 32 17:25:54 -7.035526 0.0093 BFGS: 33 17:25:54 -7.035600 0.0074 BFGS: 34 17:25:54 -7.035611 0.0062 BFGS: 35 17:25:54 -7.035615 0.0049 BFGS: 36 17:25:54 -7.035624 0.0025 BFGS: 37 17:25:54 -7.035629 0.0014 BFGS: 38 17:25:54 -7.035631 0.0005 BFGS: 39 17:25:54 -7.035631 0.0001 BFGS: 40 17:25:54 -7.035631 0.0000 BFGS: 41 17:25:54 -7.035631 0.0000 BFGS: 42 17:25:54 -7.035631 0.0000 Minimization converged after 42 steps. Maximum force component: 4.345951960363878e-09 eV/Angstrom Maximum stress component: 3.643207459085062e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd'] basis = [[3.33333330e-01 6.66666670e-01 6.26169522e-02] [6.66666663e-01 3.33333337e-01 5.62616952e-01] [6.66666663e-01 3.33333337e-01 9.37383048e-01] [3.33333330e-01 6.66666670e-01 4.37383048e-01] [9.99999997e-01 3.33333341e-09 0.00000000e+00] [9.99999997e-01 3.33333341e-09 5.00000000e-01] [8.31848823e-01 6.63697657e-01 2.50000000e-01] [3.36302343e-01 1.68151177e-01 2.50000000e-01] [8.31848823e-01 1.68151177e-01 2.50000000e-01] [1.68151170e-01 3.36302350e-01 7.50000000e-01] [6.63697650e-01 8.31848830e-01 7.50000000e-01] [1.68151170e-01 8.31848830e-01 7.50000000e-01]] cellpar = Cell([[5.457953476407974, 7.207858365583249e-18, -3.159429860859815e-39], [-2.728976738203987, 4.72672636324289, 3.102877518099237e-37], [7.9309706603944e-37, 2.0098272217855855e-37, 8.909710252052607]]) forces = [[ 1.79398588e-31 -7.76818675e-32 4.34595196e-09] [-3.13947530e-31 2.33045602e-31 4.34595196e-09] [-2.69097883e-31 7.76818675e-32 -4.34595196e-09] [ 1.34548941e-31 -2.33045602e-31 -4.34595196e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.24577178e-24 3.53442906e-09 2.30837703e-46] [-3.06090536e-09 -1.76721453e-09 -1.13646994e-46] [ 3.06090536e-09 -1.76721453e-09 1.83034430e-32] [ 1.24577178e-24 -3.53442906e-09 -2.30837703e-46] [ 3.06090536e-09 1.76721453e-09 1.13646994e-46] [-3.06090536e-09 1.76721453e-09 -1.83034430e-32]] stress = [ 1.84169597e-10 1.84169597e-10 3.64320746e-10 8.29266437e-34 8.44900943e-35 -5.23207422e-26] energy per atom = -0.586302618589603 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0