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: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== 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 15:27:06 -83.733820 16.163039 BFGS: 1 15:27:06 -86.719562 15.832596 BFGS: 2 15:27:06 -89.191029 15.250785 BFGS: 3 15:27:06 -91.457910 14.554464 BFGS: 4 15:27:06 -93.587395 13.713199 BFGS: 5 15:27:06 -95.606602 12.750565 BFGS: 6 15:27:06 -97.502329 11.623656 BFGS: 7 15:27:06 -99.244890 10.307361 BFGS: 8 15:27:06 -100.787786 8.662217 BFGS: 9 15:27:06 -102.088080 6.588935 BFGS: 10 15:27:06 -103.068190 3.967144 BFGS: 11 15:27:06 -103.597231 1.104274 BFGS: 12 15:27:06 -103.651702 0.826358 BFGS: 13 15:27:06 -103.658557 0.600107 BFGS: 14 15:27:06 -103.662085 0.547565 BFGS: 15 15:27:06 -103.664227 0.264210 BFGS: 16 15:27:06 -103.664919 0.060005 BFGS: 17 15:27:06 -103.664963 0.016295 BFGS: 18 15:27:06 -103.664974 0.005549 BFGS: 19 15:27:06 -103.664975 0.003078 BFGS: 20 15:27:06 -103.664975 0.001106 BFGS: 21 15:27:06 -103.664975 0.000558 BFGS: 22 15:27:06 -103.664975 0.000210 BFGS: 23 15:27:06 -103.664975 0.000090 BFGS: 24 15:27:06 -103.664975 0.000024 BFGS: 25 15:27:06 -103.664975 0.000004 BFGS: 26 15:27:06 -103.664975 0.000001 BFGS: 27 15:27:06 -103.664975 0.000000 BFGS: 28 15:27:06 -103.664975 0.000000 BFGS: 29 15:27:06 -103.664975 0.000000 BFGS: 30 15:27:06 -103.664975 0.000000 Minimization converged after 30 steps. Maximum force component: 9.313124810835648e-09 eV/Angstrom Maximum stress component: 4.0340805011117784e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[1.45853374e-04 2.60813615e-33 2.80000000e-02] [5.00145853e-01 5.00000000e-01 2.80000000e-02] [3.33479187e-01 0.00000000e+00 2.73359991e-01] [8.33479187e-01 5.00000000e-01 2.73359991e-01] [6.66812520e-01 0.00000000e+00 7.82640009e-01] [1.66812520e-01 5.00000000e-01 7.82640009e-01]] cellpar = Cell([[4.092371746084481, 1.7868462386661563e-18, 0.059407699818927545], [1.051537256784927e-18, 2.3629808705081867, -4.051358166444845e-18], [-0.05617104457919653, -6.674264314577952e-18, 3.8694108101990055]]) forces = [[-9.31312481e-09 -3.63845838e-27 -3.84248838e-10] [-9.31312481e-09 -3.63845838e-27 -3.84248838e-10] [ 4.32119359e-09 -3.62655647e-27 3.27154256e-09] [ 4.32119359e-09 -3.62655647e-27 3.27154256e-09] [ 4.99192506e-09 7.26501176e-27 -2.88729359e-09] [ 4.99192506e-09 7.26501176e-27 -2.88729359e-09]] stress = [ 2.07996611e-10 3.79142165e-10 -4.03408050e-10 -1.07337200e-25 7.64280588e-11 6.23143676e-27] energy per atom = -17.27749585318493 =============================================== 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.