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: MEAM_LAMMPS_ShimKoKim_2013_NiVH__MO_612225165948_002 ==== 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 13:31:40 -21.582989 1.6723 BFGS: 1 13:31:40 -21.726624 1.5811 BFGS: 2 13:31:40 -21.981428 1.3105 BFGS: 3 13:31:40 -22.168821 0.9586 BFGS: 4 13:31:40 -22.285379 0.5582 BFGS: 5 13:31:40 -22.335935 0.3723 BFGS: 6 13:31:40 -22.344387 0.2615 BFGS: 7 13:31:40 -22.352443 0.1614 BFGS: 8 13:31:40 -22.355311 0.1393 BFGS: 9 13:31:40 -22.356604 0.1225 BFGS: 10 13:31:40 -22.358024 0.0971 BFGS: 11 13:31:40 -22.360270 0.1127 BFGS: 12 13:31:40 -22.362108 0.0793 BFGS: 13 13:31:40 -22.362868 0.0773 BFGS: 14 13:31:40 -22.363107 0.0776 BFGS: 15 13:31:40 -22.363352 0.0722 BFGS: 16 13:31:40 -22.363806 0.0559 BFGS: 17 13:31:40 -22.364349 0.0427 BFGS: 18 13:31:40 -22.364705 0.0266 BFGS: 19 13:31:40 -22.364815 0.0260 BFGS: 20 13:31:40 -22.364859 0.0238 BFGS: 21 13:31:40 -22.364918 0.0206 BFGS: 22 13:31:40 -22.364992 0.0171 BFGS: 23 13:31:40 -22.365052 0.0151 BFGS: 24 13:31:40 -22.365085 0.0147 BFGS: 25 13:31:40 -22.365109 0.0141 BFGS: 26 13:31:40 -22.365145 0.0127 BFGS: 27 13:31:40 -22.365190 0.0129 BFGS: 28 13:31:40 -22.365222 0.0077 BFGS: 29 13:31:40 -22.365233 0.0067 BFGS: 30 13:31:40 -22.365235 0.0063 BFGS: 31 13:31:40 -22.365239 0.0058 BFGS: 32 13:31:40 -22.365245 0.0050 BFGS: 33 13:31:40 -22.365256 0.0052 BFGS: 34 13:31:40 -22.365265 0.0042 BFGS: 35 13:31:40 -22.365268 0.0039 BFGS: 36 13:31:40 -22.365270 0.0031 BFGS: 37 13:31:40 -22.365271 0.0028 BFGS: 38 13:31:40 -22.365272 0.0023 BFGS: 39 13:31:40 -22.365273 0.0012 BFGS: 40 13:31:40 -22.365274 0.0003 BFGS: 41 13:31:40 -22.365274 0.0001 BFGS: 42 13:31:40 -22.365274 0.0000 BFGS: 43 13:31:40 -22.365274 0.0000 BFGS: 44 13:31:40 -22.365274 0.0000 Minimization converged after 44 steps. Maximum force component: 9.224101462638541e-09 eV/Angstrom Maximum stress component: 4.840275190685441e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[1.45853259e-04 0.00000000e+00 2.79999999e-02] [5.00145853e-01 5.00000000e-01 2.79999999e-02] [3.33479187e-01 0.00000000e+00 2.95452623e-01] [8.33479187e-01 5.00000000e-01 2.95452623e-01] [6.66812520e-01 0.00000000e+00 7.60547377e-01] [1.66812520e-01 5.00000000e-01 7.60547377e-01]] cellpar = Cell([[4.439495191927755, -5.111447416747115e-20, 0.06373092885668488], [-2.7200622879452333e-20, 2.563407833888769, 1.958513221883419e-19], [-0.06053374276648746, 3.110738095613821e-19, 4.216779135202342]]) forces = [[ 2.67540206e-09 3.73113787e-28 5.52715609e-09] [ 2.67540206e-09 3.73113787e-28 5.52715609e-09] [-1.62554350e-09 2.92491403e-28 3.69694550e-09] [-1.62554350e-09 2.92491403e-28 3.69694550e-09] [-1.04985847e-09 -6.65605182e-28 -9.22410146e-09] [-1.04985847e-09 -6.65605182e-28 -9.22410146e-09]] stress = [-1.51930167e-10 -4.84027519e-10 2.34964970e-10 -9.55787969e-31 -9.30836007e-11 9.21100478e-32] energy per atom = -3.7275456161727067 =============================================== 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.