element(s): ['Nb', 'Ni'] AFLOW prototype label: AB2_hP24_194_ef_fgh Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'x5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.8195', '3.260276', '0.094640355', '0.34331428', '0.62535379', '0.83455024'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Nb', 'Nb', 'Ni', 'Ni', 'Ni'] representative atom coordinates = [[0. 0. 0.09464035] [0.33333333 0.66666667 0.34331428] [0.33333333 0.66666667 0.62535379] [0.5 0. 0. ] [0.83455024 0.66910048 0.25 ]] spacegroup = 194 cell = [[4.8195, 0, 0], [-2.40975, 4.1738094335391, 0], [0, 0, 15.7129]] ========================================= Step Time Energy fmax BFGS: 0 13:22:26 -630.660721 17.5488 BFGS: 1 13:22:26 -633.299749 16.3239 BFGS: 2 13:22:26 -635.504305 14.0681 BFGS: 3 13:22:26 -637.288347 13.4265 BFGS: 4 13:22:26 -638.915475 10.8584 BFGS: 5 13:22:26 -640.359482 9.1956 BFGS: 6 13:22:26 -641.489089 7.4926 BFGS: 7 13:22:27 -642.385692 5.8809 BFGS: 8 13:22:27 -643.066794 4.3468 BFGS: 9 13:22:27 -643.537736 2.8983 BFGS: 10 13:22:27 -643.821243 1.5128 BFGS: 11 13:22:27 -643.921870 0.1806 BFGS: 12 13:22:27 -643.922703 0.0557 BFGS: 13 13:22:27 -643.922778 0.0400 BFGS: 14 13:22:28 -643.922928 0.0264 BFGS: 15 13:22:28 -643.923001 0.0220 BFGS: 16 13:22:28 -643.923010 0.0072 BFGS: 17 13:22:28 -643.923011 0.0011 BFGS: 18 13:22:28 -643.923011 0.0001 BFGS: 19 13:22:28 -643.923011 0.0000 BFGS: 20 13:22:28 -643.923011 0.0000 BFGS: 21 13:22:29 -643.923011 0.0000 BFGS: 22 13:22:29 -643.923011 0.0000 Minimization converged after 22 steps. Maximum force component: 5.20957278444395e-09 eV/Angstrom Maximum stress component: 1.9918566021509052e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[0.00000000e+00 6.62280501e-35 9.37519943e-02] [5.20335507e-34 0.00000000e+00 5.93751994e-01] [3.78951275e-34 0.00000000e+00 9.06248006e-01] [0.00000000e+00 2.93509190e-34 4.06248006e-01] [3.33333333e-01 6.66666667e-01 3.43746500e-01] [6.66666667e-01 3.33333333e-01 8.43746500e-01] [6.66666667e-01 3.33333333e-01 6.56253500e-01] [3.33333333e-01 6.66666667e-01 1.56253500e-01] [3.33333333e-01 6.66666667e-01 6.24982331e-01] [6.66666667e-01 3.33333333e-01 1.24982331e-01] [6.66666667e-01 3.33333333e-01 3.75017669e-01] [3.33333333e-01 6.66666667e-01 8.75017669e-01] [5.00000000e-01 1.66341365e-87 0.00000000e+00] [1.00000000e+00 5.00000000e-01 2.90873440e-52] [5.00000000e-01 5.00000000e-01 1.66213394e-52] [5.00000000e-01 8.03336297e-35 5.00000000e-01] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [8.33324646e-01 6.66649292e-01 2.50000000e-01] [3.33350708e-01 1.66675354e-01 2.50000000e-01] [8.33324646e-01 1.66675354e-01 2.50000000e-01] [1.66675354e-01 3.33350708e-01 7.50000000e-01] [6.66649292e-01 8.33324646e-01 7.50000000e-01] [1.66675354e-01 8.33324646e-01 7.50000000e-01]] cellpar = Cell([[4.923266841731616, -6.1168025889963514e-18, 7.395582483034933e-36], [-2.461633420865808, 4.263674154549162, 1.1451369103226283e-35], [3.158767988614189e-36, 8.53391367172922e-35, 16.08032083917237]]) forces = [[-4.53106819e-30 1.12114862e-30 3.52685502e-09] [ 2.58918182e-30 1.87139944e-44 3.52685502e-09] [ 1.94188637e-30 -3.36344585e-30 -3.52685502e-09] [-3.23647728e-30 2.24229724e-30 -3.52685502e-09] [-1.94188637e-30 1.12114862e-30 5.20957278e-09] [ 6.47295456e-31 -1.12114862e-30 5.20957278e-09] [ 9.70943184e-31 5.60574309e-31 -5.20957278e-09] [-6.47295456e-31 1.12114862e-30 -5.20957278e-09] [-6.47295456e-31 2.24229724e-30 -7.01552068e-10] [-1.31072299e-46 1.12114862e-30 -7.01552068e-10] [-4.85471592e-31 -2.80287154e-31 7.01552068e-10] [ 1.31072299e-46 -1.12114862e-30 7.01552068e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-5.13319165e-26 -8.10594208e-10 2.64273676e-31] [ 7.01995176e-10 4.05297104e-10 2.49456752e-45] [-7.01995176e-10 4.05297104e-10 5.28547352e-31] [-1.22998160e-26 8.10594208e-10 2.11418941e-30] [-7.01995176e-10 -4.05297104e-10 -1.58564206e-30] [ 7.01995176e-10 -4.05297104e-10 -3.85535693e-46]] stress = [ 1.99185660e-10 1.99185660e-10 -1.72674949e-10 -9.20474378e-32 -5.31436130e-32 1.22479515e-25] energy per atom = -26.830125457611185 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0