element(s): ['Fe', 'W'] AFLOW prototype label: A7B6_hR13_166_ah_3c 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: ['4.9312343', '5.4550203', '0.16734244', '0.35052263', '0.4535137', '0.092019447', '0.58871325'] model name: EAM_Dynamo_BonnyCastinBullens_2013_FeW__MO_737567242631_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'W', 'W', 'W'] representative atom coordinates = [[0. 0. 0. ] [0.50110207 0.49889793 0.59091738] [0. 0. 0.16734244] [0. 0. 0.35052263] [0. 0. 0.4535137 ]] spacegroup = 166 cell = [[4.9312, 0, 0], [-2.4656, 4.2705444711418, 0], [0, 0, 26.9]] ========================================= Step Time Energy fmax BFGS: 0 11:23:34 -263.880126 3.359105 BFGS: 1 11:23:35 -264.667461 1.789952 BFGS: 2 11:23:35 -265.087247 1.721259 BFGS: 3 11:23:35 -265.373950 1.638936 BFGS: 4 11:23:35 -265.627868 1.637701 BFGS: 5 11:23:35 -265.867016 1.633393 BFGS: 6 11:23:35 -266.095992 1.626073 BFGS: 7 11:23:35 -266.316677 1.614759 BFGS: 8 11:23:35 -266.527180 1.598672 BFGS: 9 11:23:35 -266.726219 1.575333 BFGS: 10 11:23:35 -266.914195 1.540049 BFGS: 11 11:23:35 -267.091799 1.494368 BFGS: 12 11:23:35 -267.259516 1.440490 BFGS: 13 11:23:35 -267.417995 1.386788 BFGS: 14 11:23:35 -267.566063 1.329797 BFGS: 15 11:23:35 -267.704602 1.270691 BFGS: 16 11:23:35 -267.834497 1.209826 BFGS: 17 11:23:35 -267.956071 1.143321 BFGS: 18 11:23:35 -268.069460 1.070438 BFGS: 19 11:23:35 -268.174828 0.991623 BFGS: 20 11:23:35 -268.272540 0.908180 BFGS: 21 11:23:35 -268.363205 0.821540 BFGS: 22 11:23:35 -268.447563 0.733271 BFGS: 23 11:23:35 -268.526309 0.644860 BFGS: 24 11:23:35 -268.599953 0.557595 BFGS: 25 11:23:35 -268.668708 0.538987 BFGS: 26 11:23:35 -268.732442 0.523766 BFGS: 27 11:23:35 -268.790645 0.488888 BFGS: 28 11:23:35 -268.842410 0.432831 BFGS: 29 11:23:35 -268.886363 0.353155 BFGS: 30 11:23:36 -268.920422 0.242663 BFGS: 31 11:23:36 -268.940777 0.152112 BFGS: 32 11:23:36 -268.944833 0.112373 BFGS: 33 11:23:36 -268.948136 0.085354 BFGS: 34 11:23:36 -268.949865 0.090624 BFGS: 35 11:23:36 -268.950444 0.105883 BFGS: 36 11:23:36 -268.951123 0.114663 BFGS: 37 11:23:36 -268.952337 0.116362 BFGS: 38 11:23:36 -268.954226 0.102599 BFGS: 39 11:23:36 -268.956703 0.084465 BFGS: 40 11:23:36 -268.959375 0.073503 BFGS: 41 11:23:36 -268.961572 0.061388 BFGS: 42 11:23:36 -268.962822 0.035910 BFGS: 43 11:23:36 -268.963316 0.023233 BFGS: 44 11:23:36 -268.963438 0.010170 BFGS: 45 11:23:36 -268.963467 0.005892 BFGS: 46 11:23:36 -268.963481 0.003716 BFGS: 47 11:23:36 -268.963487 0.002296 BFGS: 48 11:23:36 -268.963489 0.001025 BFGS: 49 11:23:36 -268.963489 0.000184 BFGS: 50 11:23:36 -268.963489 0.000076 BFGS: 51 11:23:36 -268.963489 0.000059 BFGS: 52 11:23:36 -268.963489 0.000024 BFGS: 53 11:23:36 -268.963489 0.000005 BFGS: 54 11:23:36 -268.963489 0.000001 BFGS: 55 11:23:36 -268.963489 0.000000 BFGS: 56 11:23:36 -268.963489 0.000000 BFGS: 57 11:23:36 -268.963489 0.000000 Minimization converged after 57 steps. Maximum force component: 5.260380110496899e-10 eV/Angstrom Maximum stress component: 1.395354079302482e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'W', 'W', 'W', 'W', 'W', 'W', 'W', 'W', 'W', 'W', 'W', 'W', 'W', 'W', 'W', 'W', 'W', 'W'] basis = [[8.81647930e-33 1.19835641e-33 0.00000000e+00] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [5.01689280e-01 4.98310720e-01 5.90203371e-01] [5.01689280e-01 3.37856070e-03 5.90203371e-01] [9.96621439e-01 4.98310720e-01 5.90203371e-01] [4.98310720e-01 5.01689280e-01 4.09796629e-01] [3.37856070e-03 5.01689280e-01 4.09796629e-01] [4.98310720e-01 9.96621439e-01 4.09796629e-01] [1.68355947e-01 8.31644053e-01 9.23536705e-01] [1.68355947e-01 3.36711894e-01 9.23536705e-01] [6.63288106e-01 8.31644053e-01 9.23536705e-01] [1.64977386e-01 8.35022614e-01 7.43129962e-01] [6.70045227e-01 8.35022614e-01 7.43129962e-01] [1.64977386e-01 3.29954773e-01 7.43129962e-01] [8.35022614e-01 1.64977386e-01 2.56870038e-01] [8.35022614e-01 6.70045227e-01 2.56870038e-01] [3.29954773e-01 1.64977386e-01 2.56870038e-01] [8.31644053e-01 1.68355947e-01 7.64632954e-02] [3.36711894e-01 1.68355947e-01 7.64632954e-02] [8.31644053e-01 6.63288106e-01 7.64632954e-02] [0.00000000e+00 1.06942439e-33 1.66249148e-01] [0.00000000e+00 1.26471058e-32 8.33750852e-01] [6.66666667e-01 3.33333333e-01 4.99582481e-01] [6.66666667e-01 3.33333333e-01 1.67084186e-01] [3.33333333e-01 6.66666667e-01 8.32915814e-01] [3.33333333e-01 6.66666667e-01 5.00417519e-01] [3.49421263e-18 0.00000000e+00 3.45887045e-01] [0.00000000e+00 1.03988897e-16 6.54112955e-01] [6.66666667e-01 3.33333333e-01 6.79220378e-01] [6.66666667e-01 3.33333333e-01 9.87446289e-01] [3.33333333e-01 6.66666667e-01 1.25537114e-02] [3.33333333e-01 6.66666667e-01 3.20779622e-01] [3.49421263e-18 0.00000000e+00 4.50266765e-01] [0.00000000e+00 1.03988897e-16 5.49733235e-01] [6.66666667e-01 3.33333333e-01 7.83600098e-01] [6.66666667e-01 3.33333333e-01 8.83066568e-01] [3.33333333e-01 6.66666667e-01 1.16933432e-01] [3.33333333e-01 6.66666667e-01 2.16399902e-01]] cellpar = Cell([[4.782859304195209, 2.073075618570161e-17, 6.639079003772571e-19], [-2.3914296520976044, 4.142077660159812, 1.3278158007544896e-18], [3.597047186922853e-18, 1.038378080828584e-17, 25.782021363383304]]) forces = [[ 9.82554875e-33 3.40366993e-32 -8.82744302e-32] [-1.31007317e-32 -1.13455664e-32 1.12991271e-30] [ 9.82554875e-33 3.40366993e-32 1.50027106e-50] [ 1.29826828e-10 -7.49555543e-11 -5.26038011e-10] [-2.62811895e-26 1.49911109e-10 -5.26038011e-10] [-1.29826828e-10 -7.49555543e-11 -5.26038011e-10] [-1.29826828e-10 7.49555543e-11 5.26038011e-10] [ 1.29826828e-10 7.49555543e-11 5.26038011e-10] [ 4.31795394e-28 -1.49911109e-10 5.26038011e-10] [ 1.29826828e-10 -7.49555543e-11 -5.26038011e-10] [-1.33564925e-26 1.49911109e-10 -5.26038011e-10] [-1.29826828e-10 -7.49555543e-11 -5.26038011e-10] [-1.29826828e-10 7.49555543e-11 5.26038011e-10] [ 1.29826828e-10 7.49555543e-11 5.26038011e-10] [-2.09775944e-27 -1.49911109e-10 5.26038011e-10] [ 1.29826828e-10 -7.49555543e-11 -5.26038011e-10] [-4.42649963e-26 1.49911109e-10 -5.26038011e-10] [-1.29826828e-10 -7.49555543e-11 -5.26038011e-10] [-1.29826828e-10 7.49555543e-11 5.26038011e-10] [ 1.29826828e-10 7.49555543e-11 5.26038011e-10] [ 4.42649963e-26 -1.49911109e-10 5.26038011e-10] [ 3.16757327e-29 9.22114626e-29 2.28727652e-10] [-3.17166725e-29 -9.21433892e-29 -2.28727652e-10] [ 3.18460422e-29 9.22341537e-29 2.28727652e-10] [-3.18067400e-29 -9.21206981e-29 -2.28727652e-10] [ 3.18722437e-29 9.20753158e-29 2.28727652e-10] [-3.17805386e-29 -9.21660803e-29 -2.28727652e-10] [ 1.25048640e-29 3.61135604e-29 8.97231583e-11] [-1.24917633e-29 -3.61816338e-29 -8.97231583e-11] [ 1.24066085e-29 3.61249060e-29 8.97231583e-11] [-1.25048640e-29 -3.61589427e-29 -8.97231583e-11] [ 1.24393603e-29 3.61362515e-29 8.97231583e-11] [-1.24721122e-29 -3.62156705e-29 -8.97231583e-11] [ 3.12073693e-29 9.00879152e-29 2.23680430e-10] [-3.13645780e-29 -8.94525635e-29 -2.23680430e-10] [ 3.11549663e-29 9.01786797e-29 2.23680430e-10] [-3.16396934e-29 -8.93844901e-29 -2.23680430e-10] [ 3.04737283e-29 9.00879152e-29 2.23680430e-10] [-3.17313985e-29 -8.93617989e-29 -2.23680430e-10]] stress = [-1.85912157e-11 -1.85912157e-11 -1.39535408e-10 5.89201416e-26 2.04105335e-26 -1.03831296e-26] energy per atom = -6.896499721296696 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0