element(s): ['Mo', 'Ni'] AFLOW prototype label: AB3_oP8_59_a_be Parameter names: ['a', 'b/a', 'c/a', 'z1', 'z2', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2292', '1.1758725', '1.0490164', '0.34633079', '0.33257991', '0.99816406', '0.84070552'] model name: SNAP_LiHuChen_2018_NiMo__MO_468686727341_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mo', 'Ni', 'Ni'] representative atom coordinates = [[0. 0. 0.34633079] [0. 0.5 0.33257991] [0. 0.74816406 0.84070552]] spacegroup = 59 cell = [[4.2292, 0, 0], [0, 4.973, 0], [0, 0, 4.4365]] ========================================= Step Time Energy fmax BFGS: 0 11:44:34 -57.078655 0.764025 BFGS: 1 11:44:34 -57.094736 0.706070 BFGS: 2 11:44:34 -57.147189 0.449424 BFGS: 3 11:44:34 -57.168686 0.205564 BFGS: 4 11:44:34 -57.170489 0.135807 BFGS: 5 11:44:34 -57.171620 0.119867 BFGS: 6 11:44:34 -57.174578 0.146058 BFGS: 7 11:44:34 -57.176710 0.126897 BFGS: 8 11:44:34 -57.178177 0.080239 BFGS: 9 11:44:34 -57.179088 0.078740 BFGS: 10 11:44:34 -57.179998 0.060038 BFGS: 11 11:44:34 -57.180614 0.032301 BFGS: 12 11:44:34 -57.180846 0.023433 BFGS: 13 11:44:34 -57.180898 0.015834 BFGS: 14 11:44:34 -57.180921 0.016680 BFGS: 15 11:44:34 -57.180944 0.015930 BFGS: 16 11:44:34 -57.180963 0.011760 BFGS: 17 11:44:34 -57.180981 0.010541 BFGS: 18 11:44:34 -57.180999 0.009980 BFGS: 19 11:44:34 -57.181014 0.007202 BFGS: 20 11:44:34 -57.181021 0.004087 BFGS: 21 11:44:34 -57.181024 0.004499 BFGS: 22 11:44:34 -57.181025 0.003436 BFGS: 23 11:44:34 -57.181026 0.001776 BFGS: 24 11:44:34 -57.181026 0.001029 BFGS: 25 11:44:34 -57.181026 0.000749 BFGS: 26 11:44:34 -57.181027 0.000655 BFGS: 27 11:44:34 -57.181027 0.000451 BFGS: 28 11:44:34 -57.181027 0.000223 BFGS: 29 11:44:34 -57.181027 0.000087 BFGS: 30 11:44:34 -57.181027 0.000014 BFGS: 31 11:44:34 -57.181027 0.000001 BFGS: 32 11:44:34 -57.181027 0.000000 BFGS: 33 11:44:34 -57.181027 0.000000 Minimization converged after 33 steps. Maximum force component: 7.360981211446469e-09 eV/Angstrom Maximum stress component: 4.676323225795632e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mo', 'Mo', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[0.00000000e+00 0.00000000e+00 3.39043440e-01] [5.00000000e-01 5.00000000e-01 6.60956560e-01] [0.00000000e+00 5.00000000e-01 3.30954854e-01] [5.00000000e-01 0.00000000e+00 6.69045146e-01] [1.89331875e-33 7.50344522e-01 8.35743708e-01] [0.00000000e+00 2.49655478e-01 8.35743708e-01] [5.00000000e-01 2.50344522e-01 1.64256292e-01] [5.00000000e-01 7.49655478e-01 1.64256292e-01]] cellpar = Cell([4.240130863042235, 5.103084944468027, 4.455239387147627]) forces = [[ 0.00000000e+00 0.00000000e+00 5.84393388e-09] [ 0.00000000e+00 0.00000000e+00 -5.84393388e-09] [ 0.00000000e+00 0.00000000e+00 6.07636580e-09] [ 0.00000000e+00 0.00000000e+00 -6.07636580e-09] [-1.30659120e-32 -1.62591516e-09 -7.36098121e-09] [ 0.00000000e+00 1.62591516e-09 -7.36098121e-09] [ 0.00000000e+00 -1.62591516e-09 7.36098121e-09] [ 0.00000000e+00 1.62591516e-09 7.36098121e-09]] stress = [1.77685607e-11 1.34974777e-10 4.67632323e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -3.017825858968604 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0