element(s): ['Ni', 'Zr'] AFLOW prototype label: AB2_tI12_140_a_h Parameter names: ['a', 'c/a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.4903', '0.80911514', '0.83663524'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ni', 'Zr'] representative atom coordinates = [[0. 0. 0.25 ] [0.83663524 0.33663524 0. ]] spacegroup = 140 cell = [[6.4903, 0, 0], [0, 6.4903, 0], [0, 0, 5.2514]] ========================================= Step Time Energy fmax BFGS: 0 13:41:46 -224.724123 55.2136 BFGS: 1 13:41:46 -232.259304 50.9426 BFGS: 2 13:41:46 -237.342834 43.3569 BFGS: 3 13:41:46 -242.858974 39.3137 BFGS: 4 13:41:46 -247.438391 35.2838 BFGS: 5 13:41:46 -251.416532 31.6609 BFGS: 6 13:41:46 -254.874967 28.2988 BFGS: 7 13:41:47 -257.888144 25.2060 BFGS: 8 13:41:47 -260.498962 22.3344 BFGS: 9 13:41:47 -262.759776 19.6729 BFGS: 10 13:41:47 -264.699466 17.2083 BFGS: 11 13:41:47 -266.350466 14.9251 BFGS: 12 13:41:47 -267.742945 12.8558 BFGS: 13 13:41:47 -268.897477 10.9043 BFGS: 14 13:41:47 -269.847796 9.0886 BFGS: 15 13:41:47 -270.609355 7.4102 BFGS: 16 13:41:47 -271.201952 5.8605 BFGS: 17 13:41:47 -271.644221 4.4327 BFGS: 18 13:41:47 -271.953903 3.1221 BFGS: 19 13:41:47 -272.148310 1.9268 BFGS: 20 13:41:47 -272.245642 0.8588 BFGS: 21 13:41:47 -272.267999 0.2636 BFGS: 22 13:41:47 -272.270337 0.2975 BFGS: 23 13:41:47 -272.275761 0.2166 BFGS: 24 13:41:47 -272.277097 0.0850 BFGS: 25 13:41:47 -272.277319 0.0287 BFGS: 26 13:41:47 -272.277334 0.0123 BFGS: 27 13:41:47 -272.277336 0.0045 BFGS: 28 13:41:48 -272.277336 0.0009 BFGS: 29 13:41:48 -272.277336 0.0001 BFGS: 30 13:41:48 -272.277336 0.0000 BFGS: 31 13:41:48 -272.277336 0.0000 BFGS: 32 13:41:48 -272.277336 0.0000 Minimization converged after 32 steps. Maximum force component: 4.1027706995723273e-10 eV/Angstrom Maximum stress component: 2.4487845777180135e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ni', 'Ni', 'Ni', 'Ni', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr'] basis = [[6.27709023e-34 0.00000000e+00 2.50000000e-01] [5.00000000e-01 5.00000000e-01 7.50000000e-01] [0.00000000e+00 0.00000000e+00 7.50000000e-01] [5.00000000e-01 5.00000000e-01 2.50000000e-01] [8.32368993e-01 3.32368993e-01 5.38452231e-34] [1.67631007e-01 6.67631007e-01 1.07690446e-33] [6.67631007e-01 8.32368993e-01 1.07690446e-33] [3.32368993e-01 1.67631007e-01 0.00000000e+00] [1.67631007e-01 3.32368993e-01 5.00000000e-01] [8.32368993e-01 6.67631007e-01 5.00000000e-01] [3.32368993e-01 8.32368993e-01 5.00000000e-01] [6.67631007e-01 1.67631007e-01 5.00000000e-01]] cellpar = Cell([[6.777074130518712, 1.0852373511891322e-34, -4.330042807765523e-33], [9.32621126880206e-35, 6.77707413051871, 2.1086560526544188e-17], [1.0473515309293282e-32, 1.6734032570110803e-17, 5.7228621822418395]]) forces = [[-3.34135552e-31 -6.68271104e-31 2.11619168e-30] [-4.59817716e-66 -3.34135552e-31 -1.03964770e-48] [ 3.34135552e-31 -3.30020602e-48 -1.12863556e-30] [-2.53593909e-64 3.34135552e-31 -1.41079445e-31] [-4.10277070e-10 -4.10277070e-10 -1.27638225e-27] [ 4.10277070e-10 4.10277070e-10 1.27662914e-27] [ 4.10277070e-10 -4.10277070e-10 -1.27655860e-27] [-4.10277070e-10 4.10277070e-10 1.27655860e-27] [ 4.10277070e-10 -4.10277070e-10 -1.27655860e-27] [-4.10277070e-10 4.10277070e-10 1.27655860e-27] [-4.10277070e-10 -4.10277070e-10 -1.27655860e-27] [ 4.10277070e-10 4.10277070e-10 1.27655860e-27]] stress = [ 1.75121326e-10 1.75121326e-10 2.44878458e-10 7.29345977e-26 -9.18441796e-46 -8.84548208e-61] energy per atom = -22.689778017752634 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0