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 16:53:51 -263.880126 3.359105 BFGS: 1 16:53:51 -264.667461 1.789952 BFGS: 2 16:53:51 -265.087247 1.721259 BFGS: 3 16:53:52 -265.373950 1.638936 BFGS: 4 16:53:52 -265.627868 1.637701 BFGS: 5 16:53:52 -265.867016 1.633393 BFGS: 6 16:53:53 -266.095992 1.626073 BFGS: 7 16:53:53 -266.316677 1.614759 BFGS: 8 16:53:53 -266.527180 1.598672 BFGS: 9 16:53:53 -266.726219 1.575333 BFGS: 10 16:53:53 -266.914195 1.540049 BFGS: 11 16:53:54 -267.091799 1.494368 BFGS: 12 16:53:54 -267.259516 1.440490 BFGS: 13 16:53:55 -267.417995 1.386788 BFGS: 14 16:53:56 -267.566063 1.329797 BFGS: 15 16:53:56 -267.704602 1.270691 BFGS: 16 16:53:56 -267.834497 1.209826 BFGS: 17 16:53:57 -267.956071 1.143321 BFGS: 18 16:53:57 -268.069460 1.070438 BFGS: 19 16:53:58 -268.174828 0.991623 BFGS: 20 16:53:58 -268.272540 0.908180 BFGS: 21 16:53:59 -268.363205 0.821540 BFGS: 22 16:53:59 -268.447563 0.733271 BFGS: 23 16:54:00 -268.526309 0.644860 BFGS: 24 16:54:00 -268.599953 0.557595 BFGS: 25 16:54:01 -268.668708 0.538987 BFGS: 26 16:54:01 -268.732442 0.523766 BFGS: 27 16:54:01 -268.790645 0.488888 BFGS: 28 16:54:02 -268.842410 0.432831 BFGS: 29 16:54:02 -268.886363 0.353155 BFGS: 30 16:54:02 -268.920422 0.242663 BFGS: 31 16:54:03 -268.940777 0.152112 BFGS: 32 16:54:03 -268.944833 0.112373 BFGS: 33 16:54:03 -268.948136 0.085354 BFGS: 34 16:54:04 -268.949865 0.090624 BFGS: 35 16:54:04 -268.950444 0.105883 BFGS: 36 16:54:05 -268.951123 0.114663 BFGS: 37 16:54:05 -268.952337 0.116362 BFGS: 38 16:54:05 -268.954226 0.102599 BFGS: 39 16:54:05 -268.956703 0.084465 BFGS: 40 16:54:05 -268.959375 0.073503 BFGS: 41 16:54:06 -268.961572 0.061388 BFGS: 42 16:54:06 -268.962822 0.035910 BFGS: 43 16:54:06 -268.963316 0.023233 BFGS: 44 16:54:07 -268.963438 0.010170 BFGS: 45 16:54:07 -268.963467 0.005892 BFGS: 46 16:54:07 -268.963481 0.003716 BFGS: 47 16:54:08 -268.963487 0.002296 BFGS: 48 16:54:09 -268.963489 0.001025 BFGS: 49 16:54:09 -268.963489 0.000184 BFGS: 50 16:54:10 -268.963489 0.000076 BFGS: 51 16:54:10 -268.963489 0.000059 BFGS: 52 16:54:11 -268.963489 0.000024 BFGS: 53 16:54:11 -268.963489 0.000005 BFGS: 54 16:54:11 -268.963489 0.000001 BFGS: 55 16:54:11 -268.963489 0.000000 BFGS: 56 16:54:11 -268.963489 0.000000 BFGS: 57 16:54:12 -268.963489 0.000000 Minimization converged after 57 steps. Maximum force component: 5.260378199499655e-10 eV/Angstrom Maximum stress component: 1.395376128696772e-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 = [[3.08152495e-33 8.55971073e-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 0.00000000e+00 1.66249148e-01] [0.00000000e+00 3.71973701e-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 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([[4.7828593041952026, 4.3956899721220014e-18, 6.63907752695669e-19], [-2.3914296520976013, 4.142077660159811, 1.327815505391439e-18], [3.597046386785642e-18, 1.038377849848868e-17, 25.782021363383304]]) forces = [[ 3.94106843e-50 1.13768846e-49 2.82478177e-31] [-3.94106843e-50 -1.13768846e-49 -2.82478177e-31] [ 3.94106843e-50 1.13768846e-49 2.82478177e-31] [ 1.29826720e-10 -7.49554915e-11 -5.26037820e-10] [-2.53677177e-26 1.49910983e-10 -5.26037820e-10] [-1.29826720e-10 -7.49554915e-11 -5.26037820e-10] [-1.29826720e-10 7.49554915e-11 5.26037820e-10] [ 1.29826720e-10 7.49554915e-11 5.26037820e-10] [-4.68444322e-26 -1.49910983e-10 5.26037820e-10] [ 1.29826720e-10 -7.49554915e-11 -5.26037820e-10] [ 1.59359284e-26 1.49910983e-10 -5.26037820e-10] [-1.29826720e-10 -7.49554915e-11 -5.26037820e-10] [-1.29826720e-10 7.49554915e-11 5.26037820e-10] [ 1.29826720e-10 7.49554915e-11 5.26037820e-10] [ 8.21256156e-26 -1.49910983e-10 5.26037820e-10] [ 1.29826720e-10 -7.49554915e-11 -5.26037820e-10] [ 2.09950381e-26 1.49910983e-10 -5.26037820e-10] [-1.29826720e-10 -7.49554915e-11 -5.26037820e-10] [-1.29826720e-10 7.49554915e-11 5.26037820e-10] [ 1.29826720e-10 7.49554915e-11 5.26037820e-10] [-2.09950381e-26 -1.49910983e-10 5.26037820e-10] [ 3.19486763e-29 9.22732664e-29 2.28712136e-10] [-3.16997623e-29 -9.20236640e-29 -2.28712136e-10] [ 3.19355755e-29 9.21598108e-29 2.28712136e-10] [-3.17783667e-29 -9.20236640e-29 -2.28712136e-10] [ 3.18905418e-29 9.21598108e-29 2.28712136e-10] [-3.17783667e-29 -9.20690462e-29 -2.28712136e-10] [ 1.26954805e-29 3.60435985e-29 8.97748294e-11] [-1.28657900e-29 -3.59755251e-29 -8.97748294e-11] [ 1.27609841e-29 3.60662896e-29 8.97748294e-11] [-1.27478834e-29 -3.60209074e-29 -8.97748294e-11] [ 1.27085812e-29 3.61116719e-29 8.97748294e-11] [-1.27347827e-29 -3.60209074e-29 -8.97748294e-11] [ 3.22516725e-29 8.97140165e-29 2.23653563e-10] [-3.20420608e-29 -9.00770746e-29 -2.23653563e-10] [ 3.14656286e-29 9.03493682e-29 2.23653563e-10] [-3.16752403e-29 -9.00770746e-29 -2.23653563e-10] [ 3.13084198e-29 9.06216618e-29 2.23653563e-10] [-3.15397296e-29 -8.98955455e-29 -2.23653563e-10]] stress = [-1.85943701e-11 -1.85943701e-11 -1.39537613e-10 5.89210616e-26 2.04108533e-26 2.56142740e-27] energy per atom = -6.896499721296706 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0