element(s): ['Nb', 'Ni'] AFLOW prototype label: A6B7_hR13_166_3c_ah Parameter names: ['a', 'c/a', 'x2', 'x3', 'x4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.9087905', '5.3888855', '0.8323235', '0.655484', '0.54981799', '0.90979935', '0.40794659'] model name: EAM_Dynamo_ZhangAshcraftMendelev_2016_NiNb__MO_047308317761_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Nb', 'Nb', 'Nb', 'Ni', 'Ni'] representative atom coordinates = [[0. 0. 0.8323235 ] [0. 0. 0.655484 ] [0. 0. 0.54981799] [0. 0. 0. ] [0.50061759 0.49938241 0.40918176]] spacegroup = 166 cell = [[4.9088, 0, 0], [-2.4544, 4.2511455020971, 0], [0, 0, 26.4529]] ========================================= Step Time Energy fmax BFGS: 0 16:48:52 -232.395408 0.624150 BFGS: 1 16:48:53 -232.471220 0.544145 BFGS: 2 16:48:53 -232.613285 0.285002 BFGS: 3 16:48:54 -232.623195 0.281221 BFGS: 4 16:48:55 -232.665531 0.246122 BFGS: 5 16:48:56 -232.672120 0.235598 BFGS: 6 16:48:57 -232.687326 0.195886 BFGS: 7 16:48:58 -232.691335 0.181706 BFGS: 8 16:48:59 -232.698843 0.149881 BFGS: 9 16:49:01 -232.707352 0.122961 BFGS: 10 16:49:02 -232.717105 0.101322 BFGS: 11 16:49:03 -232.721232 0.089274 BFGS: 12 16:49:04 -232.722307 0.089916 BFGS: 13 16:49:04 -232.722845 0.087210 BFGS: 14 16:49:05 -232.723753 0.082600 BFGS: 15 16:49:06 -232.724627 0.079201 BFGS: 16 16:49:06 -232.725206 0.078243 BFGS: 17 16:49:07 -232.725570 0.078157 BFGS: 18 16:49:08 -232.726086 0.076845 BFGS: 19 16:49:08 -232.727130 0.071008 BFGS: 20 16:49:09 -232.728934 0.055559 BFGS: 21 16:49:10 -232.730939 0.045019 BFGS: 22 16:49:11 -232.732107 0.029266 BFGS: 23 16:49:13 -232.732451 0.021711 BFGS: 24 16:49:14 -232.732613 0.015877 BFGS: 25 16:49:14 -232.732800 0.014157 BFGS: 26 16:49:15 -232.732950 0.009253 BFGS: 27 16:49:15 -232.733002 0.002989 BFGS: 28 16:49:16 -232.733008 0.000389 BFGS: 29 16:49:16 -232.733008 0.000033 BFGS: 30 16:49:17 -232.733008 0.000003 BFGS: 31 16:49:17 -232.733008 0.000000 BFGS: 32 16:49:18 -232.733008 0.000000 BFGS: 33 16:49:18 -232.733008 0.000000 Minimization converged after 33 steps. Maximum force component: 4.914170519952072e-09 eV/Angstrom Maximum stress component: 2.948184928047526e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[0.00000000e+00 0.00000000e+00 8.33371034e-01] [6.08315060e-17 1.21663012e-16 1.66628966e-01] [6.66666667e-01 3.33333333e-01 1.66704367e-01] [6.66666667e-01 3.33333333e-01 4.99962299e-01] [3.33333333e-01 6.66666667e-01 5.00037701e-01] [3.33333333e-01 6.66666667e-01 8.33295633e-01] [9.87346487e-18 1.97469297e-17 6.52430508e-01] [9.45899579e-17 1.89179916e-16 3.47569492e-01] [6.66666667e-01 3.33333333e-01 9.85763841e-01] [6.66666667e-01 3.33333333e-01 6.80902826e-01] [3.33333333e-01 6.66666667e-01 3.19097174e-01] [3.33333333e-01 6.66666667e-01 1.42361589e-02] [2.09116979e-17 4.18233959e-17 5.50764296e-01] [8.35517248e-17 1.67103450e-16 4.49235704e-01] [6.66666667e-01 3.33333333e-01 8.84097629e-01] [6.66666667e-01 3.33333333e-01 7.82569037e-01] [3.33333333e-01 6.66666667e-01 2.17430963e-01] [3.33333333e-01 6.66666667e-01 1.15902371e-01] [7.83475671e-17 1.56695134e-16 1.00000000e+00] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [4.98985062e-01 5.01014938e-01 4.08848957e-01] [4.98985062e-01 9.97970125e-01 4.08848957e-01] [2.02987542e-03 5.01014938e-01 4.08848957e-01] [5.01014938e-01 4.98985062e-01 5.91151043e-01] [9.97970125e-01 4.98985062e-01 5.91151043e-01] [5.01014938e-01 2.02987542e-03 5.91151043e-01] [1.65651729e-01 8.34348271e-01 7.42182290e-01] [1.65651729e-01 3.31303458e-01 7.42182290e-01] [6.68696542e-01 8.34348271e-01 7.42182290e-01] [1.67681604e-01 8.32318396e-01 9.24484376e-01] [6.64636791e-01 8.32318396e-01 9.24484376e-01] [1.67681604e-01 3.35363209e-01 9.24484376e-01] [8.32318396e-01 1.67681604e-01 7.55156235e-02] [8.32318396e-01 6.64636791e-01 7.55156235e-02] [3.35363209e-01 1.67681604e-01 7.55156235e-02] [8.34348271e-01 1.65651729e-01 2.57817710e-01] [3.31303458e-01 1.65651729e-01 2.57817710e-01] [8.34348271e-01 6.68696542e-01 2.57817710e-01]] cellpar = Cell([[4.86641173682708, 1.3243598892091323e-19, 2.4795107507477496e-18], [-2.43320586841354, 4.214436189367003, 6.192918284397448e-18], [1.4018240087806783e-17, 9.286159647545426e-16, 26.523534109175056]]) forces = [[ 2.59704151e-27 1.72050234e-25 4.91417052e-09] [-2.59705817e-27 -1.72050171e-25 -4.91417052e-09] [ 2.59712815e-27 1.72050223e-25 4.91417052e-09] [-2.59709482e-27 -1.72050142e-25 -4.91417052e-09] [ 2.59702484e-27 1.72050188e-25 4.91417052e-09] [-2.59715481e-27 -1.72050188e-25 -4.91417052e-09] [ 1.35508248e-27 8.97599340e-26 2.56376369e-09] [-1.35508914e-27 -8.97599455e-26 -2.56376369e-09] [ 1.35502916e-27 8.97599340e-26 2.56376369e-09] [-1.35508248e-27 -8.97599340e-26 -2.56376369e-09] [ 1.35506581e-27 8.97599513e-26 2.56376369e-09] [-1.35506248e-27 -8.97599571e-26 -2.56376369e-09] [ 1.43240701e-27 9.48813147e-26 2.71004214e-09] [-1.43244034e-27 -9.48812801e-26 -2.71004214e-09] [ 1.43247366e-27 9.48813378e-26 2.71004214e-09] [-1.43222040e-27 -9.48814071e-26 -2.71004214e-09] [ 1.43242701e-27 9.48813725e-26 2.71004214e-09] [-1.43234036e-27 -9.48814302e-26 -2.71004214e-09] [ 3.99887705e-32 -2.30875274e-32 2.17951866e-30] [-3.99887705e-32 2.30875274e-32 1.74361493e-30] [ 3.99887705e-32 -2.30875274e-32 2.32481990e-30] [ 2.21120314e-11 -1.27663873e-11 -1.74856859e-09] [-2.32742607e-27 2.55327746e-11 -1.74856859e-09] [-2.21120314e-11 -1.27663873e-11 -1.74856859e-09] [-2.21120314e-11 1.27663873e-11 1.74856859e-09] [ 2.21120314e-11 1.27663873e-11 1.74856859e-09] [ 4.29295412e-27 -2.55327746e-11 1.74856859e-09] [ 2.21120314e-11 -1.27663873e-11 -1.74856859e-09] [-4.29295412e-27 2.55327746e-11 -1.74856859e-09] [-2.21120314e-11 -1.27663873e-11 -1.74856859e-09] [-2.21120314e-11 1.27663873e-11 1.74856859e-09] [ 2.21120314e-11 1.27663873e-11 1.74856859e-09] [ 2.32742607e-27 -2.55327746e-11 1.74856859e-09] [ 2.21120314e-11 -1.27663873e-11 -1.74856859e-09] [ 2.16939441e-27 2.55327746e-11 -1.74856859e-09] [-2.21120314e-11 -1.27663873e-11 -1.74856859e-09] [-2.21120314e-11 1.27663873e-11 1.74856859e-09] [ 2.21120314e-11 1.27663873e-11 1.74856859e-09] [-4.13492246e-27 -2.55327746e-11 1.74856859e-09]] stress = [-2.94818493e-11 -2.94818493e-11 -1.99303190e-11 1.07651068e-27 2.89134782e-29 -7.35559433e-27] energy per atom = -5.967513029729812 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0