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 17:40:54 -114.036570 1.6355 BFGS: 1 17:40:54 -114.177955 1.6193 BFGS: 2 17:40:55 -114.457287 1.5819 BFGS: 3 17:40:55 -114.712384 1.5414 BFGS: 4 17:40:55 -114.947571 1.4987 BFGS: 5 17:40:55 -115.166385 1.4542 BFGS: 6 17:40:55 -115.371705 1.4084 BFGS: 7 17:40:55 -115.565852 1.3616 BFGS: 8 17:40:55 -115.750668 1.3139 BFGS: 9 17:40:55 -115.927585 1.2657 BFGS: 10 17:40:55 -116.097693 1.2169 BFGS: 11 17:40:55 -116.261787 1.1678 BFGS: 12 17:40:55 -116.420429 1.1182 BFGS: 13 17:40:55 -116.573980 1.0683 BFGS: 14 17:40:55 -116.722639 1.0180 BFGS: 15 17:40:55 -116.866475 0.9673 BFGS: 16 17:40:55 -117.005445 0.9163 BFGS: 17 17:40:55 -117.139415 0.8649 BFGS: 18 17:40:55 -117.268178 0.8130 BFGS: 19 17:40:55 -117.391465 0.7606 BFGS: 20 17:40:55 -117.508956 0.7077 BFGS: 21 17:40:55 -117.620286 0.6542 BFGS: 22 17:40:55 -117.725057 0.6001 BFGS: 23 17:40:55 -117.822837 0.5454 BFGS: 24 17:40:55 -117.913167 0.5010 BFGS: 25 17:40:55 -117.995563 0.4677 BFGS: 26 17:40:55 -118.069516 0.4294 BFGS: 27 17:40:55 -118.134488 0.3860 BFGS: 28 17:40:55 -118.189908 0.3373 BFGS: 29 17:40:55 -118.235165 0.2827 BFGS: 30 17:40:55 -118.269588 0.2212 BFGS: 31 17:40:55 -118.292418 0.1509 BFGS: 32 17:40:55 -118.302746 0.1162 BFGS: 33 17:40:55 -118.304366 0.1193 BFGS: 34 17:40:55 -118.308652 0.1069 BFGS: 35 17:40:55 -118.309912 0.0894 BFGS: 36 17:40:55 -118.310718 0.0739 BFGS: 37 17:40:55 -118.311695 0.0724 BFGS: 38 17:40:55 -118.313641 0.0772 BFGS: 39 17:40:55 -118.316084 0.0670 BFGS: 40 17:40:55 -118.318131 0.0459 BFGS: 41 17:40:55 -118.319281 0.0444 BFGS: 42 17:40:55 -118.320154 0.0523 BFGS: 43 17:40:55 -118.321103 0.0552 BFGS: 44 17:40:55 -118.321856 0.0481 BFGS: 45 17:40:55 -118.322194 0.0369 BFGS: 46 17:40:55 -118.322326 0.0296 BFGS: 47 17:40:55 -118.322467 0.0232 BFGS: 48 17:40:56 -118.322710 0.0166 BFGS: 49 17:40:56 -118.322993 0.0159 BFGS: 50 17:40:56 -118.323187 0.0127 BFGS: 51 17:40:56 -118.323277 0.0122 BFGS: 52 17:40:56 -118.323340 0.0116 BFGS: 53 17:40:56 -118.323422 0.0103 BFGS: 54 17:40:56 -118.323502 0.0071 BFGS: 55 17:40:56 -118.323544 0.0061 BFGS: 56 17:40:56 -118.323555 0.0030 BFGS: 57 17:40:56 -118.323558 0.0017 BFGS: 58 17:40:56 -118.323560 0.0010 BFGS: 59 17:40:56 -118.323560 0.0006 BFGS: 60 17:40:56 -118.323560 0.0004 BFGS: 61 17:40:56 -118.323560 0.0003 BFGS: 62 17:40:56 -118.323560 0.0001 BFGS: 63 17:40:56 -118.323560 0.0001 BFGS: 64 17:40:56 -118.323560 0.0000 BFGS: 65 17:40:56 -118.323560 0.0000 BFGS: 66 17:40:56 -118.323560 0.0000 BFGS: 67 17:40:56 -118.323560 0.0000 BFGS: 68 17:40:56 -118.323560 0.0000 BFGS: 69 17:40:56 -118.323560 0.0000 BFGS: 70 17:40:56 -118.323560 0.0000 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