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 13:07:47 -5.655483 0.587733 BFGS: 1 13:07:47 -5.669986 0.587535 BFGS: 2 13:07:47 -5.756180 0.585963 BFGS: 3 13:07:47 -5.841945 0.583502 BFGS: 4 13:07:47 -5.927150 0.579879 BFGS: 5 13:07:47 -6.011537 0.574534 BFGS: 6 13:07:47 -6.094884 0.567643 BFGS: 7 13:07:47 -6.176980 0.559481 BFGS: 8 13:07:47 -6.257565 0.549452 BFGS: 9 13:07:47 -6.336359 0.537355 BFGS: 10 13:07:47 -6.413094 0.523907 BFGS: 11 13:07:47 -6.487418 0.507565 BFGS: 12 13:07:47 -6.558992 0.488764 BFGS: 13 13:07:47 -6.627388 0.467574 BFGS: 14 13:07:47 -6.692226 0.443275 BFGS: 15 13:07:47 -6.753044 0.416405 BFGS: 16 13:07:47 -6.809359 0.385767 BFGS: 17 13:07:47 -6.860620 0.351369 BFGS: 18 13:07:47 -6.906264 0.313812 BFGS: 19 13:07:47 -6.945786 0.271579 BFGS: 20 13:07:47 -6.978435 0.224421 BFGS: 21 13:07:47 -7.003506 0.172400 BFGS: 22 13:07:47 -7.020301 0.115040 BFGS: 23 13:07:47 -7.028091 0.052171 BFGS: 24 13:07:47 -7.028677 0.074310 BFGS: 25 13:07:47 -7.028816 0.075406 BFGS: 26 13:07:47 -7.031606 0.078371 BFGS: 27 13:07:47 -7.033014 0.062005 BFGS: 28 13:07:48 -7.033923 0.036724 BFGS: 29 13:07:48 -7.034264 0.035060 BFGS: 30 13:07:48 -7.034697 0.028749 BFGS: 31 13:07:48 -7.035212 0.017625 BFGS: 32 13:07:48 -7.035526 0.009322 BFGS: 33 13:07:48 -7.035600 0.007425 BFGS: 34 13:07:48 -7.035611 0.006246 BFGS: 35 13:07:48 -7.035615 0.004900 BFGS: 36 13:07:48 -7.035624 0.002487 BFGS: 37 13:07:48 -7.035629 0.001450 BFGS: 38 13:07:48 -7.035631 0.000547 BFGS: 39 13:07:48 -7.035631 0.000106 BFGS: 40 13:07:48 -7.035631 0.000008 BFGS: 41 13:07:48 -7.035631 0.000000 BFGS: 42 13:07:48 -7.035631 0.000000 Minimization converged after 42 steps. Maximum force component: 4.345947344682295e-09 eV/Angstrom Maximum stress component: 3.643206280540021e-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([[5.457953476407972, 2.8634890633392004e-17, -1.932428699701313e-37], [-2.728976738203986, 4.726726363242892, 2.839993925739839e-37], [1.3466022654370183e-36, 2.34944985140383e-36, 8.909710252052605]]) forces = [[ 9.12760396e-32 -8.04128706e-32 4.34594734e-09] [-1.12124118e-31 3.88409337e-32 4.34594734e-09] [-4.48496471e-32 7.76818675e-32 -4.34594734e-09] [ 1.12124118e-31 -3.88409337e-32 -4.34594734e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 4.26413919e-25 3.53442567e-09 1.40112503e-46] [-3.06090242e-09 -1.76721283e-09 9.15172148e-33] [ 3.06090242e-09 -1.76721283e-09 -1.78429760e-46] [-9.71424951e-25 -3.53442567e-09 -1.40112503e-46] [ 3.06090242e-09 1.76721283e-09 -3.83172569e-47] [-3.06090242e-09 1.76721283e-09 -3.66068859e-32]] stress = [ 1.84169601e-10 1.84169601e-10 3.64320628e-10 -3.41462651e-34 -8.44900943e-35 -6.07910023e-26] energy per atom = -0.5863026185896029 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0