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 17:00:09 -232.395408 0.6242 BFGS: 1 17:00:09 -232.471220 0.5441 BFGS: 2 17:00:09 -232.613285 0.2850 BFGS: 3 17:00:10 -232.623195 0.2812 BFGS: 4 17:00:10 -232.665531 0.2461 BFGS: 5 17:00:10 -232.672120 0.2356 BFGS: 6 17:00:10 -232.687326 0.1959 BFGS: 7 17:00:10 -232.691335 0.1817 BFGS: 8 17:00:10 -232.698843 0.1499 BFGS: 9 17:00:10 -232.707352 0.1230 BFGS: 10 17:00:10 -232.717105 0.1013 BFGS: 11 17:00:10 -232.721232 0.0893 BFGS: 12 17:00:10 -232.722307 0.0899 BFGS: 13 17:00:10 -232.722845 0.0872 BFGS: 14 17:00:10 -232.723753 0.0826 BFGS: 15 17:00:10 -232.724627 0.0792 BFGS: 16 17:00:10 -232.725206 0.0782 BFGS: 17 17:00:11 -232.725570 0.0782 BFGS: 18 17:00:11 -232.726086 0.0768 BFGS: 19 17:00:11 -232.727130 0.0710 BFGS: 20 17:00:11 -232.728934 0.0556 BFGS: 21 17:00:11 -232.730939 0.0450 BFGS: 22 17:00:11 -232.732107 0.0293 BFGS: 23 17:00:11 -232.732451 0.0217 BFGS: 24 17:00:11 -232.732613 0.0159 BFGS: 25 17:00:11 -232.732800 0.0142 BFGS: 26 17:00:11 -232.732950 0.0093 BFGS: 27 17:00:11 -232.733002 0.0030 BFGS: 28 17:00:12 -232.733008 0.0004 BFGS: 29 17:00:12 -232.733008 0.0000 BFGS: 30 17:00:12 -232.733008 0.0000 BFGS: 31 17:00:12 -232.733008 0.0000 BFGS: 32 17:00:12 -232.733008 0.0000 BFGS: 33 17:00:12 -232.733008 0.0000 Minimization converged after 33 steps. Maximum force component: 4.914167597777394e-09 eV/Angstrom Maximum stress component: 2.948062196044863e-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([[4.866411736827081, 1.2387180227307572e-18, 2.4795107507470385e-18], [-2.4332058684135407, 4.214436189367004, 6.192918284397045e-18], [1.4018240087806317e-17, 9.286159647545412e-16, 26.523534109175056]]) forces = [[ 2.59718992e-27 1.72050034e-25 4.91416760e-09] [-2.59717659e-27 -1.72050034e-25 -4.91416760e-09] [ 2.59722658e-27 1.72050005e-25 4.91416760e-09] [-2.59717992e-27 -1.72050040e-25 -4.91416760e-09] [ 2.59720658e-27 1.72050028e-25 4.91416760e-09] [-2.59716659e-27 -1.72050028e-25 -4.91416760e-09] [ 1.35519111e-27 8.97600431e-26 2.56376747e-09] [-1.35513113e-27 -8.97600546e-26 -2.56376747e-09] [ 1.35509780e-27 8.97600431e-26 2.56376747e-09] [-1.35512779e-27 -8.97601066e-26 -2.56376747e-09] [ 1.35514112e-27 8.97600835e-26 2.56376747e-09] [-1.35515112e-27 -8.97600431e-26 -2.56376747e-09] [ 1.43239573e-27 9.48813810e-26 2.71004601e-09] [-1.43236407e-27 -9.48814387e-26 -2.71004601e-09] [ 1.43240239e-27 9.48813925e-26 2.71004601e-09] [-1.43237573e-27 -9.48814502e-26 -2.71004601e-09] [ 1.43238906e-27 9.48813925e-26 2.71004601e-09] [-1.43239573e-27 -9.48814271e-26 -2.71004601e-09] [-3.33239754e-32 1.15437637e-32 8.71807464e-31] [-2.33267828e-32 3.05169302e-47 8.71807464e-31] [ 4.60768399e-49 3.05228679e-47 8.71807464e-31] [ 2.21112312e-11 -1.27659253e-11 -1.74856504e-09] [-4.41201714e-27 2.55318505e-11 -1.74856504e-09] [-2.21112312e-11 -1.27659253e-11 -1.74856504e-09] [-2.21112312e-11 1.27659253e-11 1.74856504e-09] [ 2.21112312e-11 1.27659253e-11 1.74856504e-09] [ 1.18084288e-27 -2.55318505e-11 1.74856504e-09] [ 2.21112312e-11 -1.27659253e-11 -1.74856504e-09] [ 7.84685172e-28 2.55318505e-11 -1.74856504e-09] [-2.21112312e-11 -1.27659253e-11 -1.74856504e-09] [-2.21112312e-11 1.27659253e-11 1.74856504e-09] [ 2.21112312e-11 1.27659253e-11 1.74856504e-09] [ 2.44648910e-27 -2.55318505e-11 1.74856504e-09] [ 2.21112312e-11 -1.27659253e-11 -1.74856504e-09] [-2.44648910e-27 2.55318505e-11 -1.74856504e-09] [-2.21112312e-11 -1.27659253e-11 -1.74856504e-09] [-2.21112312e-11 1.27659253e-11 1.74856504e-09] [ 2.21112312e-11 1.27659253e-11 1.74856504e-09] [-7.84685172e-28 -2.55318505e-11 1.74856504e-09]] stress = [-2.94806220e-11 -2.94806220e-11 -1.99294479e-11 1.07646592e-27 2.89125015e-29 4.47379799e-27] energy per atom = -5.967513029729811 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0