element(s): ['Fe'] AFLOW prototype label: A_tP28_136_f2ij Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'x3', 'y3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.1302', '0.52295678', '0.40120284', '0.47392804', '0.13606103', '0.75454574', '0.045896927', '0.20358403', '0.25196735'] model name: Sim_LAMMPS_MEAM_EtesamiAsadi_2018_Fe__SM_267016608755_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0.40120284 0.40120284 0. ] [0.47392804 0.13606103 0. ] [0.75454574 0.04589693 0. ] [0.20358403 0.20358403 0.25196735]] spacegroup = 136 cell = [[9.1302, 0, 0], [0, 9.1302, 0], [0, 0, 4.7747]] ========================================= Step Time Energy fmax BFGS: 0 15:02:29 -114.036570 1.635493 BFGS: 1 15:02:29 -114.177955 1.619303 BFGS: 2 15:02:30 -114.457287 1.581854 BFGS: 3 15:02:30 -114.712384 1.541421 BFGS: 4 15:02:30 -114.947571 1.498698 BFGS: 5 15:02:30 -115.166385 1.454223 BFGS: 6 15:02:31 -115.371705 1.408411 BFGS: 7 15:02:31 -115.565852 1.361575 BFGS: 8 15:02:31 -115.750668 1.313948 BFGS: 9 15:02:31 -115.927585 1.265698 BFGS: 10 15:02:31 -116.097693 1.216942 BFGS: 11 15:02:32 -116.261787 1.167758 BFGS: 12 15:02:32 -116.420429 1.118192 BFGS: 13 15:02:32 -116.573980 1.068267 BFGS: 14 15:02:32 -116.722639 1.017987 BFGS: 15 15:02:33 -116.866475 0.967344 BFGS: 16 15:02:33 -117.005445 0.916315 BFGS: 17 15:02:33 -117.139415 0.864874 BFGS: 18 15:02:34 -117.268178 0.812986 BFGS: 19 15:02:34 -117.391465 0.760611 BFGS: 20 15:02:34 -117.508956 0.707707 BFGS: 21 15:02:35 -117.620286 0.654228 BFGS: 22 15:02:35 -117.725057 0.600130 BFGS: 23 15:02:35 -117.822837 0.545368 BFGS: 24 15:02:35 -117.913167 0.501037 BFGS: 25 15:02:36 -117.995563 0.467678 BFGS: 26 15:02:36 -118.069516 0.429399 BFGS: 27 15:02:36 -118.134488 0.386041 BFGS: 28 15:02:36 -118.189908 0.337308 BFGS: 29 15:02:37 -118.235165 0.282672 BFGS: 30 15:02:37 -118.269588 0.221177 BFGS: 31 15:02:37 -118.292418 0.150862 BFGS: 32 15:02:38 -118.302746 0.116211 BFGS: 33 15:02:38 -118.304366 0.119334 BFGS: 34 15:02:38 -118.308652 0.106941 BFGS: 35 15:02:39 -118.309912 0.089407 BFGS: 36 15:02:39 -118.310718 0.073858 BFGS: 37 15:02:39 -118.311695 0.072359 BFGS: 38 15:02:40 -118.313641 0.077246 BFGS: 39 15:02:40 -118.316084 0.066995 BFGS: 40 15:02:41 -118.318131 0.045941 BFGS: 41 15:02:41 -118.319281 0.044432 BFGS: 42 15:02:42 -118.320154 0.052350 BFGS: 43 15:02:42 -118.321103 0.055213 BFGS: 44 15:02:42 -118.321856 0.048087 BFGS: 45 15:02:43 -118.322194 0.036861 BFGS: 46 15:02:43 -118.322326 0.029634 BFGS: 47 15:02:44 -118.322467 0.023210 BFGS: 48 15:02:44 -118.322710 0.016570 BFGS: 49 15:02:45 -118.322993 0.015877 BFGS: 50 15:02:45 -118.323187 0.012685 BFGS: 51 15:02:46 -118.323277 0.012234 BFGS: 52 15:02:46 -118.323340 0.011551 BFGS: 53 15:02:46 -118.323422 0.010325 BFGS: 54 15:02:47 -118.323502 0.007137 BFGS: 55 15:02:47 -118.323544 0.006052 BFGS: 56 15:02:47 -118.323555 0.003042 BFGS: 57 15:02:48 -118.323558 0.001700 BFGS: 58 15:02:48 -118.323560 0.001030 BFGS: 59 15:02:48 -118.323560 0.000602 BFGS: 60 15:02:49 -118.323560 0.000409 BFGS: 61 15:02:49 -118.323560 0.000252 BFGS: 62 15:02:49 -118.323560 0.000106 BFGS: 63 15:02:50 -118.323560 0.000069 BFGS: 64 15:02:50 -118.323560 0.000044 BFGS: 65 15:02:50 -118.323560 0.000029 BFGS: 66 15:02:51 -118.323560 0.000011 BFGS: 67 15:02:51 -118.323560 0.000003 BFGS: 68 15:02:52 -118.323560 0.000001 BFGS: 69 15:02:52 -118.323560 0.000000 BFGS: 70 15:02:52 -118.323560 0.000000 Minimization converged after 70 steps. Maximum force component: 3.466302031431695e-09 eV/Angstrom Maximum stress component: 7.330144710690835e-11 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', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[4.01853053e-01 4.01853053e-01 0.00000000e+00] [5.98146947e-01 5.98146947e-01 3.93695388e-33] [9.81469472e-02 9.01853053e-01 5.00000000e-01] [9.01853053e-01 9.81469472e-02 5.00000000e-01] [4.68253864e-01 1.31844831e-01 0.00000000e+00] [5.31746136e-01 8.68155169e-01 5.10598279e-33] [3.68155169e-01 9.68253864e-01 5.00000000e-01] [6.31844831e-01 3.17461357e-02 5.00000000e-01] [3.17461357e-02 6.31844831e-01 5.00000000e-01] [9.68253864e-01 3.68155169e-01 5.00000000e-01] [1.31844831e-01 4.68253864e-01 0.00000000e+00] [8.68155169e-01 5.31746136e-01 1.05396082e-32] [7.51676094e-01 5.87648062e-02 5.25211141e-33] [2.48323906e-01 9.41235194e-01 0.00000000e+00] [4.41235194e-01 2.51676094e-01 5.00000000e-01] [5.58764806e-01 7.48323906e-01 5.00000000e-01] [7.48323906e-01 5.58764806e-01 5.00000000e-01] [2.51676094e-01 4.41235194e-01 5.00000000e-01] [5.87648062e-02 7.51676094e-01 0.00000000e+00] [9.41235194e-01 2.48323906e-01 1.88197928e-33] [1.85884781e-01 1.85884781e-01 2.53273424e-01] [8.14115219e-01 8.14115219e-01 2.53273424e-01] [3.14115219e-01 6.85884781e-01 7.53273424e-01] [6.85884781e-01 3.14115219e-01 7.53273424e-01] [3.14115219e-01 6.85884781e-01 2.46726576e-01] [6.85884781e-01 3.14115219e-01 2.46726576e-01] [1.85884781e-01 1.85884781e-01 7.46726576e-01] [8.14115219e-01 8.14115219e-01 7.46726576e-01]] cellpar = Cell([[8.59355150805731, -3.738963390347616e-36, 2.7361066512544355e-32], [-6.337973958258508e-36, 8.593551508057311, -1.6208206286859697e-19], [1.466404528872671e-31, -1.254178017776387e-19, 4.592298488953399]]) forces = [[ 3.96809056e-10 3.96809056e-10 -7.49832460e-30] [-3.96809056e-10 -3.96809056e-10 7.49478682e-30] [-3.96809056e-10 3.96809056e-10 -7.48417349e-30] [ 3.96809056e-10 -3.96809056e-10 7.48417349e-30] [ 3.75543849e-11 6.70003780e-10 -1.26085680e-29] [-3.75543849e-11 -6.70003780e-10 1.26439457e-29] [-6.70003780e-10 3.75543849e-11 -7.08309268e-31] [ 6.70003780e-10 -3.75543849e-11 6.51704819e-31] [-3.75543849e-11 6.70003780e-10 -1.26368702e-29] [ 3.75543849e-11 -6.70003780e-10 1.26085680e-29] [ 6.70003780e-10 3.75543849e-11 -6.94158156e-31] [-6.70003780e-10 -3.75543849e-11 7.08309268e-31] [ 1.73434108e-09 1.24254225e-09 -2.34283819e-29] [-1.73434108e-09 -1.24254225e-09 2.33788530e-29] [-1.24254225e-09 1.73434108e-09 -3.27112230e-29] [ 1.24254225e-09 -1.73434108e-09 3.26546186e-29] [-1.73434108e-09 1.24254225e-09 -2.33788530e-29] [ 1.73434108e-09 -1.24254225e-09 2.34354574e-29] [ 1.24254225e-09 1.73434108e-09 -3.26687697e-29] [-1.24254225e-09 -1.73434108e-09 3.27112230e-29] [ 2.10224258e-10 2.10224258e-10 -3.46630203e-09] [-2.10224258e-10 -2.10224258e-10 -3.46630203e-09] [-2.10224258e-10 2.10224258e-10 -3.46630203e-09] [ 2.10224258e-10 -2.10224258e-10 -3.46630203e-09] [-2.10224258e-10 2.10224258e-10 3.46630203e-09] [ 2.10224258e-10 -2.10224258e-10 3.46630203e-09] [ 2.10224258e-10 2.10224258e-10 3.46630203e-09] [-2.10224258e-10 -2.10224258e-10 3.46630203e-09]] stress = [-5.64430665e-11 -5.64430665e-11 -7.33014471e-11 2.47725190e-27 -1.56166425e-34 -8.07274489e-51] energy per atom = -4.2258414309585905 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0