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 16:53:48 -114.036570 1.635493 BFGS: 1 16:53:48 -114.177955 1.619303 BFGS: 2 16:53:48 -114.457287 1.581854 BFGS: 3 16:53:48 -114.712384 1.541421 BFGS: 4 16:53:48 -114.947571 1.498698 BFGS: 5 16:53:48 -115.166385 1.454223 BFGS: 6 16:53:49 -115.371705 1.408411 BFGS: 7 16:53:49 -115.565852 1.361575 BFGS: 8 16:53:49 -115.750668 1.313948 BFGS: 9 16:53:49 -115.927585 1.265698 BFGS: 10 16:53:49 -116.097693 1.216942 BFGS: 11 16:53:49 -116.261787 1.167758 BFGS: 12 16:53:49 -116.420429 1.118192 BFGS: 13 16:53:49 -116.573980 1.068267 BFGS: 14 16:53:49 -116.722639 1.017987 BFGS: 15 16:53:49 -116.866475 0.967344 BFGS: 16 16:53:49 -117.005445 0.916315 BFGS: 17 16:53:49 -117.139415 0.864874 BFGS: 18 16:53:49 -117.268178 0.812986 BFGS: 19 16:53:49 -117.391465 0.760611 BFGS: 20 16:53:49 -117.508956 0.707707 BFGS: 21 16:53:49 -117.620286 0.654228 BFGS: 22 16:53:49 -117.725057 0.600130 BFGS: 23 16:53:49 -117.822837 0.545368 BFGS: 24 16:53:49 -117.913167 0.501037 BFGS: 25 16:53:49 -117.995563 0.467678 BFGS: 26 16:53:49 -118.069516 0.429399 BFGS: 27 16:53:49 -118.134488 0.386041 BFGS: 28 16:53:49 -118.189908 0.337308 BFGS: 29 16:53:49 -118.235165 0.282672 BFGS: 30 16:53:49 -118.269588 0.221177 BFGS: 31 16:53:49 -118.292418 0.150862 BFGS: 32 16:53:49 -118.302746 0.116211 BFGS: 33 16:53:49 -118.304366 0.119334 BFGS: 34 16:53:49 -118.308652 0.106941 BFGS: 35 16:53:50 -118.309912 0.089407 BFGS: 36 16:53:50 -118.310718 0.073858 BFGS: 37 16:53:50 -118.311695 0.072359 BFGS: 38 16:53:50 -118.313641 0.077246 BFGS: 39 16:53:50 -118.316084 0.066995 BFGS: 40 16:53:50 -118.318131 0.045941 BFGS: 41 16:53:50 -118.319281 0.044432 BFGS: 42 16:53:50 -118.320154 0.052350 BFGS: 43 16:53:50 -118.321103 0.055213 BFGS: 44 16:53:50 -118.321856 0.048087 BFGS: 45 16:53:50 -118.322194 0.036861 BFGS: 46 16:53:50 -118.322326 0.029634 BFGS: 47 16:53:50 -118.322467 0.023210 BFGS: 48 16:53:50 -118.322710 0.016570 BFGS: 49 16:53:50 -118.322993 0.015877 BFGS: 50 16:53:50 -118.323187 0.012685 BFGS: 51 16:53:50 -118.323277 0.012234 BFGS: 52 16:53:50 -118.323340 0.011551 BFGS: 53 16:53:50 -118.323422 0.010325 BFGS: 54 16:53:50 -118.323502 0.007137 BFGS: 55 16:53:50 -118.323544 0.006052 BFGS: 56 16:53:50 -118.323555 0.003042 BFGS: 57 16:53:50 -118.323558 0.001700 BFGS: 58 16:53:50 -118.323560 0.001030 BFGS: 59 16:53:50 -118.323560 0.000602 BFGS: 60 16:53:50 -118.323560 0.000409 BFGS: 61 16:53:51 -118.323560 0.000252 BFGS: 62 16:53:51 -118.323560 0.000106 BFGS: 63 16:53:51 -118.323560 0.000069 BFGS: 64 16:53:51 -118.323560 0.000044 BFGS: 65 16:53:51 -118.323560 0.000029 BFGS: 66 16:53:51 -118.323560 0.000011 BFGS: 67 16:53:51 -118.323560 0.000003 BFGS: 68 16:53:51 -118.323560 0.000001 BFGS: 69 16:53:51 -118.323560 0.000000 BFGS: 70 16:53:51 -118.323560 0.000000 Minimization converged after 70 steps. Maximum force component: 3.4663066748527598e-09 eV/Angstrom Maximum stress component: 7.329910114735804e-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 7.04562718e-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 1.67753028e-32] [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 3.69056662e-33] [8.68155169e-01 5.31746136e-01 0.00000000e+00] [7.51676094e-01 5.87648062e-02 0.00000000e+00] [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 5.03259084e-34] [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([[8.593551508057311, 5.297769619669908e-36, -2.1806574577515332e-31], [1.92616614377584e-36, 8.593551508057313, 1.6207213939044983e-17], [1.9076719893770132e-32, 8.313435000166675e-18, 4.592298488953404]]) forces = [[ 3.96808553e-10 3.96808553e-10 7.48370578e-28] [-3.96808553e-10 -3.96808553e-10 -7.48427183e-28] [-3.96808553e-10 3.96808553e-10 7.48313974e-28] [ 3.96808553e-10 -3.96808553e-10 -7.48370578e-28] [ 3.75514684e-11 6.69997172e-10 1.26354058e-27] [-3.75514684e-11 -6.69997172e-10 -1.26354058e-27] [-6.69997172e-10 3.75514684e-11 7.07644853e-29] [ 6.69997172e-10 -3.75514684e-11 -7.08210898e-29] [-3.75514684e-11 6.69997172e-10 1.26354058e-27] [ 3.75514684e-11 -6.69997172e-10 -1.26354058e-27] [ 6.69997172e-10 3.75514684e-11 7.08210898e-29] [-6.69997172e-10 -3.75514684e-11 -7.07927875e-29] [ 1.73433686e-09 1.24253402e-09 2.34338674e-27] [-1.73433686e-09 -1.24253402e-09 -2.34338674e-27] [-1.24253402e-09 1.73433686e-09 3.27091406e-27] [ 1.24253402e-09 -1.73433686e-09 -3.27091406e-27] [-1.73433686e-09 1.24253402e-09 2.34338674e-27] [ 1.73433686e-09 -1.24253402e-09 -2.34338674e-27] [ 1.24253402e-09 1.73433686e-09 3.27091406e-27] [-1.24253402e-09 -1.73433686e-09 -3.27085746e-27] [ 2.10224288e-10 2.10224288e-10 -3.46630667e-09] [-2.10224288e-10 -2.10224288e-10 -3.46630667e-09] [-2.10224288e-10 2.10224288e-10 -3.46630667e-09] [ 2.10224288e-10 -2.10224288e-10 -3.46630667e-09] [-2.10224288e-10 2.10224288e-10 3.46630667e-09] [ 2.10224288e-10 -2.10224288e-10 3.46630667e-09] [ 2.10224288e-10 2.10224288e-10 3.46630667e-09] [-2.10224288e-10 -2.10224288e-10 3.46630667e-09]] stress = [-5.64419039e-11 -5.64419039e-11 -7.32991011e-11 -7.37237152e-27 -7.80832128e-35 7.01753818e-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