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_KoShimLee_2011_NiH__MO_091278480940_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 13:31:24 -21.582989 1.6723 BFGS: 1 13:31:24 -21.726624 1.5811 BFGS: 2 13:31:24 -21.981428 1.3105 BFGS: 3 13:31:24 -22.168821 0.9586 BFGS: 4 13:31:24 -22.285379 0.5582 BFGS: 5 13:31:24 -22.335935 0.3723 BFGS: 6 13:31:24 -22.344387 0.2615 BFGS: 7 13:31:24 -22.352443 0.1614 BFGS: 8 13:31:24 -22.355311 0.1393 BFGS: 9 13:31:24 -22.356604 0.1225 BFGS: 10 13:31:24 -22.358024 0.0971 BFGS: 11 13:31:24 -22.360270 0.1127 BFGS: 12 13:31:24 -22.362108 0.0793 BFGS: 13 13:31:24 -22.362868 0.0773 BFGS: 14 13:31:24 -22.363107 0.0776 BFGS: 15 13:31:24 -22.363352 0.0722 BFGS: 16 13:31:24 -22.363806 0.0559 BFGS: 17 13:31:24 -22.364349 0.0427 BFGS: 18 13:31:24 -22.364705 0.0266 BFGS: 19 13:31:24 -22.364815 0.0260 BFGS: 20 13:31:24 -22.364859 0.0238 BFGS: 21 13:31:24 -22.364918 0.0206 BFGS: 22 13:31:24 -22.364992 0.0171 BFGS: 23 13:31:24 -22.365052 0.0151 BFGS: 24 13:31:24 -22.365085 0.0147 BFGS: 25 13:31:24 -22.365109 0.0141 BFGS: 26 13:31:24 -22.365145 0.0127 BFGS: 27 13:31:24 -22.365190 0.0129 BFGS: 28 13:31:24 -22.365222 0.0077 BFGS: 29 13:31:24 -22.365233 0.0067 BFGS: 30 13:31:25 -22.365235 0.0063 BFGS: 31 13:31:25 -22.365239 0.0058 BFGS: 32 13:31:25 -22.365245 0.0050 BFGS: 33 13:31:25 -22.365256 0.0052 BFGS: 34 13:31:25 -22.365265 0.0042 BFGS: 35 13:31:25 -22.365268 0.0039 BFGS: 36 13:31:25 -22.365270 0.0031 BFGS: 37 13:31:25 -22.365271 0.0028 BFGS: 38 13:31:25 -22.365272 0.0023 BFGS: 39 13:31:25 -22.365273 0.0012 BFGS: 40 13:31:25 -22.365274 0.0003 BFGS: 41 13:31:25 -22.365274 0.0001 BFGS: 42 13:31:25 -22.365274 0.0000 BFGS: 43 13:31:25 -22.365274 0.0000 BFGS: 44 13:31:25 -22.365274 0.0000 Minimization converged after 44 steps. Maximum force component: 9.211088250902426e-09 eV/Angstrom Maximum stress component: 4.836750781596121e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[1.45853258e-04 3.00526499e-34 2.79999999e-02] [5.00145853e-01 5.00000000e-01 2.79999999e-02] [3.33479187e-01 2.25394874e-34 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([[4.4394951674951075, 1.0965865897834321e-20, 0.06373092698749738], [1.963203833320783e-20, 2.563407819769441, 3.097236485343036e-18], [-0.06053374268544646, 4.977209163967345e-18, 4.216779229838126]]) forces = [[ 2.68025762e-09 6.48437990e-27 5.52751424e-09] [ 2.68025762e-09 6.48437990e-27 5.52751424e-09] [-1.62674103e-09 4.37062433e-27 3.68357397e-09] [-1.62674103e-09 4.37062433e-27 3.68357397e-09] [-1.05351649e-09 -1.08550043e-26 -9.21108825e-09] [-1.05351649e-09 -1.08550043e-26 -9.21108825e-09]] stress = [-1.52315430e-10 -4.83675078e-10 2.33768677e-10 6.93030707e-31 -9.34900058e-11 -6.26055611e-32] energy per atom = -3.7275456162677636 =============================================== 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.