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: Sim_LAMMPS_EAM_BonnyCastinBullens_2013_FeCrW__SM_699257350704_001 ==== 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 16:59:21 -263.880126 3.359105 BFGS: 1 16:59:23 -264.667461 1.789952 BFGS: 2 16:59:24 -265.087247 1.721258 BFGS: 3 16:59:25 -265.373950 1.638936 BFGS: 4 16:59:26 -265.627868 1.637701 BFGS: 5 16:59:27 -265.867016 1.633393 BFGS: 6 16:59:29 -266.095992 1.626073 BFGS: 7 16:59:30 -266.316677 1.614759 BFGS: 8 16:59:31 -266.527180 1.598672 BFGS: 9 16:59:32 -266.726218 1.575333 BFGS: 10 16:59:34 -266.914195 1.540049 BFGS: 11 16:59:35 -267.091799 1.494367 BFGS: 12 16:59:36 -267.259516 1.440490 BFGS: 13 16:59:38 -267.417995 1.386788 BFGS: 14 16:59:40 -267.566063 1.329797 BFGS: 15 16:59:41 -267.704602 1.270691 BFGS: 16 16:59:42 -267.834497 1.209826 BFGS: 17 16:59:43 -267.956071 1.143321 BFGS: 18 16:59:44 -268.069460 1.070438 BFGS: 19 16:59:45 -268.174828 0.991623 BFGS: 20 16:59:46 -268.272540 0.908180 BFGS: 21 16:59:47 -268.363205 0.821540 BFGS: 22 16:59:48 -268.447563 0.733271 BFGS: 23 16:59:49 -268.526309 0.644860 BFGS: 24 16:59:50 -268.599953 0.557595 BFGS: 25 16:59:51 -268.668708 0.538987 BFGS: 26 16:59:52 -268.732442 0.523766 BFGS: 27 16:59:53 -268.790645 0.488888 BFGS: 28 16:59:54 -268.842410 0.432831 BFGS: 29 16:59:55 -268.886363 0.353155 BFGS: 30 16:59:56 -268.920422 0.242663 BFGS: 31 16:59:57 -268.940777 0.152112 BFGS: 32 16:59:58 -268.944833 0.112373 BFGS: 33 16:59:59 -268.948136 0.085354 BFGS: 34 17:00:00 -268.949865 0.090624 BFGS: 35 17:00:01 -268.950444 0.105883 BFGS: 36 17:00:02 -268.951123 0.114663 BFGS: 37 17:00:03 -268.952337 0.116362 BFGS: 38 17:00:04 -268.954226 0.102599 BFGS: 39 17:00:06 -268.956703 0.084465 BFGS: 40 17:00:06 -268.959375 0.073503 BFGS: 41 17:00:07 -268.961572 0.061388 BFGS: 42 17:00:08 -268.962822 0.035910 BFGS: 43 17:00:09 -268.963316 0.023233 BFGS: 44 17:00:10 -268.963438 0.010170 BFGS: 45 17:00:11 -268.963467 0.005892 BFGS: 46 17:00:12 -268.963481 0.003716 BFGS: 47 17:00:13 -268.963487 0.002296 BFGS: 48 17:00:15 -268.963489 0.001025 BFGS: 49 17:00:16 -268.963489 0.000184 BFGS: 50 17:00:17 -268.963489 0.000076 BFGS: 51 17:00:18 -268.963489 0.000059 BFGS: 52 17:00:19 -268.963489 0.000024 BFGS: 53 17:00:20 -268.963489 0.000005 BFGS: 54 17:00:21 -268.963489 0.000001 BFGS: 55 17:00:22 -268.963489 0.000000 BFGS: 56 17:00:23 -268.963489 0.000000 BFGS: 57 17:00:24 -268.963489 0.000000 Minimization converged after 57 steps. Maximum force component: 5.260513860936042e-10 eV/Angstrom Maximum stress component: 1.395377597203535e-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 = [[0.00000000e+00 7.78921497e-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 8.46240169e-33 1.66249148e-01] [0.00000000e+00 3.34776331e-33 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 7.99743456e-33 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([[4.782859304195205, -1.0022072932531684e-17, 6.639077350693856e-19], [-2.3914296520976026, 4.14207766015981, 1.3278154701386655e-18], [3.597046291533495e-18, 1.0383778223519414e-17, 25.7820213633833]]) forces = [[ 1.96510975e-32 1.13455664e-32 2.82478177e-31] [ 6.22284754e-32 -7.94189650e-32 -2.82478177e-31] [ 1.96510975e-32 1.13455664e-32 2.82478177e-31] [ 1.29823309e-10 -7.49535223e-11 -5.26051386e-10] [ 1.62916370e-26 1.49907045e-10 -5.26051386e-10] [-1.29823309e-10 -7.49535223e-11 -5.26051386e-10] [-1.29823309e-10 7.49535223e-11 5.26051386e-10] [ 1.29823309e-10 7.49535223e-11 5.26051386e-10] [ 1.20873119e-26 -1.49907045e-10 5.26051386e-10] [ 1.29823309e-10 -7.49535223e-11 -5.26051386e-10] [ 2.13507467e-26 1.49907045e-10 -5.26051386e-10] [-1.29823309e-10 -7.49535223e-11 -5.26051386e-10] [-1.29823309e-10 7.49535223e-11 5.26051386e-10] [ 1.29823309e-10 7.49535223e-11 5.26051386e-10] [-4.46705860e-26 -1.49907045e-10 5.26051386e-10] [ 1.29823309e-10 -7.49535223e-11 -5.26051386e-10] [-9.55775709e-27 1.49907045e-10 -5.26051386e-10] [-1.29823309e-10 -7.49535223e-11 -5.26051386e-10] [-1.29823309e-10 7.49535223e-11 5.26051386e-10] [ 1.29823309e-10 7.49535223e-11 5.26051386e-10] [-3.36693998e-27 -1.49907045e-10 5.26051386e-10] [ 3.16483797e-29 9.22081384e-29 2.28719455e-10] [-3.18317900e-29 -9.22535206e-29 -2.28719455e-10] [ 3.18317900e-29 9.20719916e-29 2.28719455e-10] [-3.17007826e-29 -9.22989029e-29 -2.28719455e-10] [ 3.16221783e-29 9.22081384e-29 2.28719455e-10] [-3.17793870e-29 -9.22989029e-29 -2.28719455e-10] [ 1.26444538e-29 3.61383358e-29 8.97846959e-11] [-1.25789501e-29 -3.60702624e-29 -8.97846959e-11] [ 1.26313530e-29 3.61610270e-29 8.97846959e-11] [-1.25855005e-29 -3.60702624e-29 -8.97846959e-11] [ 1.26313530e-29 3.61610270e-29 8.97846959e-11] [-1.25756749e-29 -3.60702624e-29 -8.97846959e-11] [ 3.17167138e-29 9.02270531e-29 2.23575232e-10] [-3.16119079e-29 -9.00455240e-29 -2.23575232e-10] [ 3.16119079e-29 9.00455240e-29 2.23575232e-10] [-3.12974904e-29 -9.02270531e-29 -2.23575232e-10] [ 3.16774116e-29 9.00455240e-29 2.23575232e-10] [-3.17691167e-29 -8.99547595e-29 -2.23575232e-10]] stress = [-1.85930385e-11 -1.85930385e-11 -1.39537760e-10 5.89211215e-26 2.04108755e-26 -8.79739555e-27] energy per atom = -6.896499721296682 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0