element(s): ['H', 'Ni'] AFLOW prototype label: AB2_mC6_8_a_2a Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.5055', '0.576451', '0.93945178', '91.6647', '0.99732524', '0.028552073', '0.66672245', '0.68680766', '0.33551475', '0.20064027'] model name: EAM_Dynamo_AngeloMoodyBaskes_1995_NiAlH__MO_418978237058_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'Ni', 'Ni'] representative atom coordinates = [[0.00267476 0. 0.97144793] [0.33327755 0. 0.31319234] [0.66448525 0. 0.79935973]] spacegroup = 8 cell = [[4.5055, 0, 0], [0, 2.5972, 0], [-0.12296166379751, 0, 4.2309135797409]] ========================================= Step Time Energy fmax BFGS: 0 13:31:09 -22.309568 0.5880 BFGS: 1 13:31:09 -22.327008 0.5696 BFGS: 2 13:31:09 -22.408078 0.4542 BFGS: 3 13:31:09 -22.459798 0.4446 BFGS: 4 13:31:09 -22.491787 0.5036 BFGS: 5 13:31:09 -22.513242 0.4581 BFGS: 6 13:31:09 -22.527797 0.3138 BFGS: 7 13:31:09 -22.538409 0.1329 BFGS: 8 13:31:09 -22.541138 0.1185 BFGS: 9 13:31:09 -22.541866 0.1155 BFGS: 10 13:31:09 -22.542837 0.1020 BFGS: 11 13:31:09 -22.544636 0.0738 BFGS: 12 13:31:09 -22.546611 0.0965 BFGS: 13 13:31:09 -22.547799 0.1064 BFGS: 14 13:31:09 -22.548254 0.1006 BFGS: 15 13:31:09 -22.548590 0.0885 BFGS: 16 13:31:09 -22.549189 0.0613 BFGS: 17 13:31:09 -22.549899 0.0350 BFGS: 18 13:31:09 -22.550336 0.0192 BFGS: 19 13:31:09 -22.550436 0.0162 BFGS: 20 13:31:09 -22.550452 0.0144 BFGS: 21 13:31:09 -22.550467 0.0130 BFGS: 22 13:31:09 -22.550506 0.0114 BFGS: 23 13:31:09 -22.550581 0.0125 BFGS: 24 13:31:09 -22.550698 0.0144 BFGS: 25 13:31:09 -22.550798 0.0115 BFGS: 26 13:31:09 -22.550837 0.0083 BFGS: 27 13:31:09 -22.550845 0.0073 BFGS: 28 13:31:09 -22.550850 0.0068 BFGS: 29 13:31:09 -22.550862 0.0060 BFGS: 30 13:31:09 -22.550879 0.0057 BFGS: 31 13:31:09 -22.550894 0.0036 BFGS: 32 13:31:09 -22.550900 0.0010 BFGS: 33 13:31:09 -22.550900 0.0004 BFGS: 34 13:31:09 -22.550900 0.0003 BFGS: 35 13:31:09 -22.550900 0.0003 BFGS: 36 13:31:09 -22.550900 0.0002 BFGS: 37 13:31:09 -22.550900 0.0002 BFGS: 38 13:31:09 -22.550900 0.0001 BFGS: 39 13:31:09 -22.550900 0.0001 BFGS: 40 13:31:09 -22.550900 0.0001 BFGS: 41 13:31:09 -22.550900 0.0001 BFGS: 42 13:31:09 -22.550900 0.0001 BFGS: 43 13:31:09 -22.550900 0.0001 BFGS: 44 13:31:09 -22.550900 0.0001 BFGS: 45 13:31:09 -22.550900 0.0000 BFGS: 46 13:31:09 -22.550900 0.0000 BFGS: 47 13:31:09 -22.550900 0.0000 BFGS: 48 13:31:09 -22.550900 0.0000 BFGS: 49 13:31:09 -22.550900 0.0000 Minimization converged after 49 steps. Maximum force component: 1.830930894093988e-09 eV/Angstrom Maximum stress component: 1.245405836186233e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[1.45853505e-04 0.00000000e+00 2.80000000e-02] [5.00145854e-01 5.00000000e-01 2.80000000e-02] [3.33479187e-01 0.00000000e+00 2.82537018e-01] [8.33479187e-01 5.00000000e-01 2.82537018e-01] [6.66812520e-01 0.00000000e+00 7.73462982e-01] [1.66812520e-01 5.00000000e-01 7.73462982e-01]] cellpar = Cell([[4.447053731569319, 1.2384868574910867e-19, 0.06375083025407374], [6.754482044843813e-20, 2.56777147636874, 1.4624328943425575e-18], [-0.061745049357946453, 2.420771856044233e-18, 4.3071368070723635]]) forces = [[-1.83093089e-09 2.12232235e-30 6.82058529e-11] [-1.83093089e-09 2.12232235e-30 6.82058529e-11] [ 1.14373014e-09 -9.56330223e-29 -2.10316965e-10] [ 1.14373014e-09 -9.56330223e-29 -2.10316965e-10] [ 6.87200926e-10 9.35108200e-29 1.42111319e-10] [ 6.87200926e-10 9.35108200e-29 1.42111319e-10]] stress = [-1.24540584e-10 -8.75901622e-13 -1.13018978e-11 1.89580736e-30 -7.19867347e-11 3.28275279e-30] energy per atom = -3.75848339997526 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB2_mC6_8_a_2a, while relaxed is AB2_hP3_164_a_d. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.