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: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_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 16:52:43 -38.807472 0.520951 BFGS: 1 16:52:44 -38.822668 0.459931 BFGS: 2 16:52:44 -38.885021 0.278762 BFGS: 3 16:52:44 -38.892898 0.272353 BFGS: 4 16:52:44 -38.896214 0.258872 BFGS: 5 16:52:44 -38.904198 0.209315 BFGS: 6 16:52:44 -38.909818 0.166123 BFGS: 7 16:52:44 -38.917173 0.203227 BFGS: 8 16:52:44 -38.924929 0.218382 BFGS: 9 16:52:44 -38.932945 0.242364 BFGS: 10 16:52:44 -38.938793 0.248519 BFGS: 11 16:52:44 -38.943178 0.236044 BFGS: 12 16:52:44 -38.947932 0.207846 BFGS: 13 16:52:44 -38.954133 0.171360 BFGS: 14 16:52:44 -38.959763 0.166783 BFGS: 15 16:52:44 -38.963089 0.130524 BFGS: 16 16:52:44 -38.964901 0.095254 BFGS: 17 16:52:45 -38.966192 0.065503 BFGS: 18 16:52:45 -38.966972 0.051229 BFGS: 19 16:52:45 -38.967260 0.041934 BFGS: 20 16:52:45 -38.967374 0.034644 BFGS: 21 16:52:45 -38.967511 0.031892 BFGS: 22 16:52:45 -38.967664 0.025521 BFGS: 23 16:52:46 -38.967750 0.010188 BFGS: 24 16:52:46 -38.967769 0.002719 BFGS: 25 16:52:46 -38.967770 0.001933 BFGS: 26 16:52:46 -38.967770 0.002202 BFGS: 27 16:52:46 -38.967771 0.002442 BFGS: 28 16:52:46 -38.967772 0.002186 BFGS: 29 16:52:47 -38.967773 0.001207 BFGS: 30 16:52:47 -38.967773 0.000320 BFGS: 31 16:52:47 -38.967773 0.000058 BFGS: 32 16:52:47 -38.967773 0.000005 BFGS: 33 16:52:47 -38.967773 0.000000 BFGS: 34 16:52:47 -38.967773 0.000000 BFGS: 35 16:52:47 -38.967773 0.000000 Minimization converged after 35 steps. Maximum force component: 5.164456235447093e-09 eV/Angstrom Maximum stress component: 1.164221720147434e-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 3.83899242e-01] [5.00000000e-01 5.00000000e-01 6.16100758e-01] [0.00000000e+00 5.00000000e-01 3.17704715e-01] [5.00000000e-01 0.00000000e+00 6.82295285e-01] [7.64763842e-33 7.47587911e-01 8.56816228e-01] [0.00000000e+00 2.52412089e-01 8.56816228e-01] [5.00000000e-01 2.47587911e-01 1.43183772e-01] [5.00000000e-01 7.52412089e-01 1.43183772e-01]] cellpar = Cell([4.139491930052859, 4.906140377770008, 4.711768105575372]) forces = [[ 0.00000000e+00 0.00000000e+00 -2.54742195e-10] [ 0.00000000e+00 0.00000000e+00 2.54742195e-10] [ 0.00000000e+00 0.00000000e+00 -3.08719779e-09] [ 0.00000000e+00 0.00000000e+00 3.08719779e-09] [ 0.00000000e+00 -4.99615261e-09 5.16445624e-09] [ 0.00000000e+00 4.99615261e-09 5.16445624e-09] [ 0.00000000e+00 -4.99615261e-09 -5.16445624e-09] [ 0.00000000e+00 4.99615261e-09 -5.16445624e-09]] stress = [-9.77616253e-12 5.23940481e-11 1.16422172e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -4.8709716706707535 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0