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 01:22:40 -36.846933 0.4465 BFGS: 1 01:22:40 -36.892386 0.4146 BFGS: 2 01:22:40 -37.167768 0.4339 BFGS: 3 01:22:40 -37.300909 0.4388 BFGS: 4 01:22:40 -37.363105 0.4330 BFGS: 5 01:22:40 -37.433061 0.4187 BFGS: 6 01:22:40 -37.512712 0.3996 BFGS: 7 01:22:40 -37.593641 0.3771 BFGS: 8 01:22:41 -37.663407 0.3521 BFGS: 9 01:22:41 -37.711587 0.3248 BFGS: 10 01:22:41 -37.734600 0.3060 BFGS: 11 01:22:41 -37.756004 0.2941 BFGS: 12 01:22:41 -37.802910 0.2689 BFGS: 13 01:22:41 -37.841828 0.2452 BFGS: 14 01:22:41 -37.873366 0.2227 BFGS: 15 01:22:41 -37.895414 0.2007 BFGS: 16 01:22:41 -37.905689 0.1816 BFGS: 17 01:22:41 -37.910180 0.1752 BFGS: 18 01:22:41 -37.927351 0.1649 BFGS: 19 01:22:41 -37.944298 0.1634 BFGS: 20 01:22:41 -37.961898 0.1415 BFGS: 21 01:22:41 -37.978737 0.1045 BFGS: 22 01:22:41 -37.991985 0.0527 BFGS: 23 01:22:41 -37.996380 0.0097 BFGS: 24 01:22:41 -37.996557 0.0041 BFGS: 25 01:22:41 -37.996587 0.0036 BFGS: 26 01:22:41 -37.996587 0.0036 BFGS: 27 01:22:41 -37.996601 0.0030 BFGS: 28 01:22:41 -37.996609 0.0019 BFGS: 29 01:22:41 -37.996613 0.0004 BFGS: 30 01:22:41 -37.996613 0.0001 BFGS: 31 01:22:41 -37.996613 0.0000 BFGS: 32 01:22:41 -37.996613 0.0000 BFGS: 33 01:22:41 -37.996613 0.0000 BFGS: 34 01:22:41 -37.996613 0.0000 Minimization converged after 34 steps. Maximum force component: 9.893158126325788e-09 eV/Angstrom Maximum stress component: 2.021442982413217e-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 1.55680202e-33 2.50000000e-01] [5.00000000e-01 5.00000000e-01 7.50000000e-01] [4.83830863e-34 0.00000000e+00 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 7.23971061e-35] [6.79815243e-01 8.20184757e-01 1.73753055e-33] [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 1.55680202e-33 2.50000000e-01] [5.00000000e-01 0.00000000e+00 7.50000000e-01] [4.83461317e-34 5.00000000e-01 7.50000000e-01] [7.03540535e-02 2.38047818e-01 0.00000000e+00] [9.29645947e-01 7.61952182e-01 1.73753055e-33] [7.61952182e-01 7.03540535e-02 7.23971061e-35] [2.38047818e-01 9.29645947e-01 0.00000000e+00] [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 2.89588424e-34] [5.70354053e-01 2.61952182e-01 5.06779743e-34] [7.38047818e-01 5.70354053e-01 0.00000000e+00] [2.61952182e-01 4.29645947e-01 1.01355949e-33]] cellpar = Cell([[10.639116121386161, -4.177348094941244e-36, 2.250351928896615e-32], [-1.9485051100463643e-35, 10.639116121386166, -1.2626687488945429e-17], [-9.204350387743686e-33, -6.366520131555797e-18, 5.320461128504489]]) forces = [[-3.19332132e-50 -4.32560730e-19 1.84590576e-17] [ 3.99182990e-50 -4.32560730e-19 -2.30738221e-17] [-2.88373820e-19 1.44186910e-19 -1.84590576e-17] [-2.88373820e-19 1.44186910e-19 -2.30738221e-17] [-5.46571225e-09 -5.46571226e-09 -5.76845545e-19] [ 5.46571226e-09 5.46571225e-09 -5.76845558e-19] [ 5.46571226e-09 -5.46571226e-09 1.15369111e-18] [-5.46571226e-09 5.46571227e-09 5.76845545e-19] [ 5.46571226e-09 -5.46571225e-09 5.76845558e-19] [-5.46571227e-09 5.46571225e-09 5.76845545e-19] [-5.46571226e-09 -5.46571226e-09 -5.76845545e-19] [ 5.46571225e-09 5.46571227e-09 -1.15369111e-18] [ 3.96514003e-19 4.50584094e-19 2.07664399e-17] [-3.60467275e-19 -2.88373820e-19 -2.76885865e-17] [-1.44186910e-19 8.65121461e-19 2.30738221e-17] [-2.88373820e-19 -2.88373820e-19 -2.99959687e-17] [-9.89315810e-09 7.17009173e-10 -8.50958920e-28] [ 9.89315809e-09 -7.17009178e-10 1.44211389e-19] [-7.17009175e-10 -9.89315809e-09 1.44211400e-19] [ 7.17009170e-10 9.89315810e-09 -1.17413716e-26] [ 9.89315811e-09 7.17009160e-10 -1.44211389e-19] [-9.89315811e-09 -7.17009161e-10 8.50958905e-28] [ 7.17009161e-10 -9.89315812e-09 1.17413716e-26] [-7.17009160e-10 9.89315812e-09 -1.44211400e-19] [-9.89315813e-09 7.17009165e-10 -8.50958909e-28] [ 9.89315811e-09 -7.17009160e-10 2.88422777e-19] [-7.17009160e-10 -9.89315812e-09 1.44211400e-19] [ 7.17009160e-10 9.89315812e-09 -1.17413716e-26] [ 9.89315809e-09 7.17009174e-10 -2.88422777e-19] [-9.89315809e-09 -7.17009178e-10 8.50958925e-28] [ 7.17009175e-10 -9.89315809e-09 1.17413716e-26] [-7.17009179e-10 9.89315809e-09 -7.21057057e-20]] stress = [-1.42555762e-10 -1.42555762e-10 2.02144298e-10 2.90680488e-26 -4.78845553e-22 -1.06361172e-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