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 17:04:19 -263.880126 3.3591 BFGS: 1 17:04:20 -264.667461 1.7900 BFGS: 2 17:04:20 -265.087247 1.7213 BFGS: 3 17:04:21 -265.373950 1.6389 BFGS: 4 17:04:22 -265.627868 1.6377 BFGS: 5 17:04:23 -265.867016 1.6334 BFGS: 6 17:04:24 -266.095992 1.6261 BFGS: 7 17:04:25 -266.316677 1.6148 BFGS: 8 17:04:26 -266.527180 1.5987 BFGS: 9 17:04:27 -266.726218 1.5753 BFGS: 10 17:04:28 -266.914195 1.5400 BFGS: 11 17:04:29 -267.091799 1.4944 BFGS: 12 17:04:30 -267.259516 1.4405 BFGS: 13 17:04:31 -267.417995 1.3868 BFGS: 14 17:04:31 -267.566063 1.3298 BFGS: 15 17:04:32 -267.704602 1.2707 BFGS: 16 17:04:33 -267.834497 1.2098 BFGS: 17 17:04:34 -267.956071 1.1433 BFGS: 18 17:04:35 -268.069460 1.0704 BFGS: 19 17:04:36 -268.174828 0.9916 BFGS: 20 17:04:37 -268.272540 0.9082 BFGS: 21 17:04:38 -268.363205 0.8215 BFGS: 22 17:04:39 -268.447563 0.7333 BFGS: 23 17:04:40 -268.526309 0.6449 BFGS: 24 17:04:41 -268.599953 0.5576 BFGS: 25 17:04:42 -268.668708 0.5390 BFGS: 26 17:04:42 -268.732442 0.5238 BFGS: 27 17:04:43 -268.790645 0.4889 BFGS: 28 17:04:44 -268.842410 0.4328 BFGS: 29 17:04:45 -268.886363 0.3532 BFGS: 30 17:04:45 -268.920422 0.2427 BFGS: 31 17:04:46 -268.940777 0.1521 BFGS: 32 17:04:47 -268.944833 0.1124 BFGS: 33 17:04:48 -268.948136 0.0854 BFGS: 34 17:04:49 -268.949865 0.0906 BFGS: 35 17:04:51 -268.950444 0.1059 BFGS: 36 17:04:52 -268.951123 0.1147 BFGS: 37 17:04:53 -268.952337 0.1164 BFGS: 38 17:04:55 -268.954226 0.1026 BFGS: 39 17:04:56 -268.956703 0.0845 BFGS: 40 17:04:58 -268.959375 0.0735 BFGS: 41 17:04:59 -268.961572 0.0614 BFGS: 42 17:05:00 -268.962822 0.0359 BFGS: 43 17:05:01 -268.963316 0.0232 BFGS: 44 17:05:03 -268.963438 0.0102 BFGS: 45 17:05:04 -268.963467 0.0059 BFGS: 46 17:05:05 -268.963481 0.0037 BFGS: 47 17:05:06 -268.963487 0.0023 BFGS: 48 17:05:07 -268.963489 0.0010 BFGS: 49 17:05:08 -268.963489 0.0002 BFGS: 50 17:05:09 -268.963489 0.0001 BFGS: 51 17:05:10 -268.963489 0.0001 BFGS: 52 17:05:11 -268.963489 0.0000 BFGS: 53 17:05:12 -268.963489 0.0000 BFGS: 54 17:05:13 -268.963489 0.0000 BFGS: 55 17:05:14 -268.963489 0.0000 BFGS: 56 17:05:16 -268.963489 0.0000 BFGS: 57 17:05:17 -268.963489 0.0000 Minimization converged after 57 steps. Maximum force component: 5.260600663607576e-10 eV/Angstrom Maximum stress component: 1.3953486139029369e-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 3.08148791e-33 1.36955018e-33] [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 6.69552661e-33 1.66249148e-01] [0.00000000e+00 0.00000000e+00 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 1.07872373e-32 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 2.78980275e-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([[4.782859304195207, 9.668943961471018e-18, 6.639077278033182e-19], [-2.3914296520976035, 4.142077660159813, 1.3278154556065526e-18], [3.597046252166076e-18, 1.0383778109875464e-17, 25.782021363383308]]) forces = [[ 1.77348073e-49 5.11959787e-49 1.27115179e-30] [ 7.09392291e-49 2.04783915e-48 5.08460718e-30] [ 1.57642731e-49 4.55075367e-49 1.12991271e-30] [ 1.29827757e-10 -7.49560905e-11 -5.26060066e-10] [-1.11104622e-27 1.49912181e-10 -5.26060066e-10] [-1.29827757e-10 -7.49560905e-11 -5.26060066e-10] [-1.29827757e-10 7.49560905e-11 5.26060066e-10] [ 1.29827757e-10 7.49560905e-11 5.26060066e-10] [ 1.90948530e-26 -1.49912181e-10 5.26060066e-10] [ 1.29827757e-10 -7.49560905e-11 -5.26060066e-10] [-3.64060106e-27 1.49912181e-10 -5.26060066e-10] [-1.29827757e-10 -7.49560905e-11 -5.26060066e-10] [-1.29827757e-10 7.49560905e-11 5.26060066e-10] [ 1.29827757e-10 7.49560905e-11 5.26060066e-10] [ 1.40357433e-26 -1.49912181e-10 5.26060066e-10] [ 1.29827757e-10 -7.49560905e-11 -5.26060066e-10] [-3.64060106e-27 1.49912181e-10 -5.26060066e-10] [-1.29827757e-10 -7.49560905e-11 -5.26060066e-10] [-1.29827757e-10 7.49560905e-11 5.26060066e-10] [ 1.29827757e-10 7.49560905e-11 5.26060066e-10] [-2.72679028e-26 -1.49912181e-10 5.26060066e-10] [ 3.16441969e-29 9.23775926e-29 2.28689477e-10] [-3.16965998e-29 -9.22868280e-29 -2.28689477e-10] [ 3.19324130e-29 9.23322103e-29 2.28689477e-10] [-3.15393910e-29 -9.21960635e-29 -2.28689477e-10] [ 3.14345852e-29 9.24683571e-29 2.28689477e-10] [-3.15393910e-29 -9.22868280e-29 -2.28689477e-10] [ 1.24644540e-29 3.61330534e-29 8.97152410e-11] [-1.25430583e-29 -3.62692002e-29 -8.97152410e-11] [ 1.24906554e-29 3.60876712e-29 8.97152410e-11] [-1.25463335e-29 -3.62692002e-29 -8.97152410e-11] [ 1.23727488e-29 3.61330534e-29 8.97152410e-11] [-1.25430583e-29 -3.62692002e-29 -8.97152410e-11] [ 3.03750317e-29 9.08316674e-29 2.23724276e-10] [-2.99558083e-29 -9.08316674e-29 -2.23724276e-10] [ 3.18423136e-29 9.04686092e-29 2.23724276e-10] [-3.00606141e-29 -9.06501383e-29 -2.23724276e-10] [ 3.11086727e-29 9.08316674e-29 2.23724276e-10] [-3.02178229e-29 -9.02870802e-29 -2.23724276e-10]] stress = [-1.85910192e-11 -1.85910192e-11 -1.39534861e-10 5.89198980e-26 2.04104511e-26 1.24629292e-27] energy per atom = -6.896499721296678 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0