element(s): ['Au', 'Cd'] AFLOW prototype label: A3B5_tI32_140_ah_bk Parameter names: ['a', 'c/a', 'x3', 'x4', 'y4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.8919', '0.5041361', '0.16645297', '0.07821995', '0.2251208'] model name: Morse_EIP_GuthikondaElliott_2011_AuCd__MO_703849496106_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Au', 'Au', 'Cd', 'Cd'] representative atom coordinates = [[0. 0. 0.25 ] [0.16645297 0.66645297 0. ] [0. 0.5 0.25 ] [0.07821995 0.2251208 0. ]] spacegroup = 140 cell = [[10.8919, 0, 0], [0, 10.8919, 0], [0, 0, 5.491]] ========================================= Step Time Energy fmax BFGS: 0 10:14:44 -36.846933 0.446463 BFGS: 1 10:14:45 -36.892386 0.414628 BFGS: 2 10:14:46 -37.167768 0.433884 BFGS: 3 10:14:46 -37.300909 0.438801 BFGS: 4 10:14:47 -37.363105 0.433044 BFGS: 5 10:14:47 -37.433061 0.418712 BFGS: 6 10:14:47 -37.512712 0.399580 BFGS: 7 10:14:47 -37.593641 0.377138 BFGS: 8 10:14:48 -37.663407 0.352086 BFGS: 9 10:14:48 -37.711587 0.324849 BFGS: 10 10:14:48 -37.734600 0.306016 BFGS: 11 10:14:48 -37.756004 0.294085 BFGS: 12 10:14:48 -37.802910 0.268900 BFGS: 13 10:14:48 -37.841828 0.245199 BFGS: 14 10:14:48 -37.873366 0.222667 BFGS: 15 10:14:48 -37.895414 0.200737 BFGS: 16 10:14:48 -37.905689 0.181553 BFGS: 17 10:14:48 -37.910180 0.175191 BFGS: 18 10:14:49 -37.927351 0.164854 BFGS: 19 10:14:49 -37.944298 0.163446 BFGS: 20 10:14:49 -37.961898 0.141531 BFGS: 21 10:14:49 -37.978737 0.104499 BFGS: 22 10:14:49 -37.991985 0.052697 BFGS: 23 10:14:49 -37.996380 0.009702 BFGS: 24 10:14:49 -37.996557 0.004085 BFGS: 25 10:14:49 -37.996587 0.003550 BFGS: 26 10:14:49 -37.996587 0.003561 BFGS: 27 10:14:49 -37.996601 0.003035 BFGS: 28 10:14:49 -37.996609 0.001852 BFGS: 29 10:14:49 -37.996613 0.000366 BFGS: 30 10:14:49 -37.996613 0.000079 BFGS: 31 10:14:49 -37.996613 0.000008 BFGS: 32 10:14:49 -37.996613 0.000001 BFGS: 33 10:14:50 -37.996613 0.000000 BFGS: 34 10:14:50 -37.996613 0.000000 Minimization converged after 34 steps. Maximum force component: 9.893164639536895e-09 eV/Angstrom Maximum stress component: 2.0214495433011495e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd', 'Cd'] basis = [[0.00000000e+00 0.00000000e+00 2.50000000e-01] [5.00000000e-01 5.00000000e-01 7.50000000e-01] [1.58562115e-33 1.44818793e-34 7.50000000e-01] [5.00000000e-01 5.00000000e-01 2.50000000e-01] [1.79815243e-01 6.79815243e-01 0.00000000e+00] [8.20184757e-01 3.20184757e-01 0.00000000e+00] [3.20184757e-01 1.79815243e-01 0.00000000e+00] [6.79815243e-01 8.20184757e-01 5.79176849e-34] [8.20184757e-01 6.79815243e-01 5.00000000e-01] [1.79815243e-01 3.20184757e-01 5.00000000e-01] [6.79815243e-01 1.79815243e-01 5.00000000e-01] [3.20184757e-01 8.20184757e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [5.00000000e-01 0.00000000e+00 2.50000000e-01] [5.00000000e-01 1.44818793e-34 7.50000000e-01] [7.16578923e-35 5.00000000e-01 7.50000000e-01] [7.03540535e-02 2.38047818e-01 0.00000000e+00] [9.29645947e-01 7.61952182e-01 2.89588424e-34] [7.61952182e-01 7.03540535e-02 0.00000000e+00] [2.38047818e-01 9.29645947e-01 8.68765273e-34] [9.29645947e-01 2.38047818e-01 5.00000000e-01] [7.03540535e-02 7.61952182e-01 5.00000000e-01] [2.38047818e-01 7.03540535e-02 5.00000000e-01] [7.61952182e-01 9.29645947e-01 5.00000000e-01] [5.70354053e-01 7.38047818e-01 5.00000000e-01] [4.29645947e-01 2.61952182e-01 5.00000000e-01] [2.61952182e-01 5.70354053e-01 5.00000000e-01] [7.38047818e-01 4.29645947e-01 5.00000000e-01] [4.29645947e-01 7.38047818e-01 0.00000000e+00] [5.70354053e-01 2.61952182e-01 0.00000000e+00] [7.38047818e-01 5.70354053e-01 0.00000000e+00] [2.61952182e-01 4.29645947e-01 0.00000000e+00]] cellpar = Cell([[10.639116121386163, -3.398921004720763e-36, -1.2721161796787753e-32], [4.638605504428133e-36, 10.639116121386163, 1.1968189775884706e-17], [1.7588497924898072e-32, 6.048108033772763e-18, 5.320461128504492]]) forces = [[-9.15335722e-50 -7.20934551e-20 -2.76885865e-17] [-6.10223919e-50 -7.20934551e-20 -1.84590576e-17] [ 2.88373820e-19 1.15409745e-34 1.01524817e-16] [ 2.88373820e-19 8.39343599e-35 7.38362306e-17] [-5.46571665e-09 -5.46571665e-09 5.76845545e-19] [ 5.46571665e-09 5.46571665e-09 5.76845558e-19] [ 5.46571666e-09 -5.46571664e-09 -6.14851208e-27] [-5.46571666e-09 5.46571666e-09 -5.76845545e-19] [ 5.46571664e-09 -5.46571665e-09 -5.76845558e-19] [-5.46571665e-09 5.46571664e-09 -5.76845545e-19] [-5.46571665e-09 -5.46571666e-09 5.76845545e-19] [ 5.46571665e-09 5.46571666e-09 6.14851211e-27] [ 7.20934551e-20 -1.98257001e-19 1.61516754e-17] [ 1.80233638e-20 -3.60467275e-20 1.61516754e-17] [ 1.44186910e-19 -2.88373820e-19 6.92214662e-18] [ 2.28833852e-50 7.86884624e-36 6.92214662e-18] [-9.89316463e-09 7.17007311e-10 -7.21056931e-20] [ 9.89316463e-09 -7.17007306e-10 -8.06578235e-28] [-7.17007310e-10 -9.89316463e-09 2.88422765e-19] [ 7.17007301e-10 9.89316463e-09 7.21057051e-20] [ 9.89316462e-09 7.17007304e-10 8.06578233e-28] [-9.89316463e-09 -7.17007294e-10 7.21056931e-20] [ 7.17007301e-10 -9.89316462e-09 -7.21057051e-20] [-7.17007301e-10 9.89316461e-09 1.11290515e-26] [-9.89316461e-09 7.17007293e-10 8.06578221e-28] [ 9.89316462e-09 -7.17007298e-10 -8.06578227e-28] [-7.17007302e-10 -9.89316462e-09 1.44211377e-19] [ 7.17007298e-10 9.89316462e-09 1.11290515e-26] [ 9.89316462e-09 7.17007303e-10 8.06578232e-28] [-9.89316461e-09 -7.17007308e-10 -8.06578238e-28] [ 7.17007308e-10 -9.89316463e-09 -2.88422787e-19] [-7.17007304e-10 9.89316464e-09 -7.21056828e-20]] stress = [-1.42555547e-10 -1.42555547e-10 2.02144954e-10 -1.91532812e-21 3.47163026e-21 3.85493816e-37] energy per atom = -1.1873941698456094 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0