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: EAM_Dynamo_Wen_2021_FeH__MO_634187028437_000 ==== 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 17:39:38 -104.818102 1.1886 BFGS: 1 17:39:38 -104.933810 1.1890 BFGS: 2 17:39:38 -105.221201 1.1770 BFGS: 3 17:39:38 -105.448413 1.1529 BFGS: 4 17:39:38 -105.629168 1.1207 BFGS: 5 17:39:38 -105.776503 1.0830 BFGS: 6 17:39:38 -105.902018 1.0422 BFGS: 7 17:39:38 -106.015129 1.0008 BFGS: 8 17:39:38 -106.122857 0.9617 BFGS: 9 17:39:38 -106.228810 0.9242 BFGS: 10 17:39:38 -106.334507 0.8878 BFGS: 11 17:39:38 -106.440412 0.8520 BFGS: 12 17:39:38 -106.546450 0.8276 BFGS: 13 17:39:38 -106.652295 0.8241 BFGS: 14 17:39:38 -106.757448 0.8107 BFGS: 15 17:39:38 -106.861301 0.7888 BFGS: 16 17:39:38 -106.963219 0.7597 BFGS: 17 17:39:39 -107.062555 0.7246 BFGS: 18 17:39:39 -107.158676 0.6841 BFGS: 19 17:39:39 -107.250999 0.6391 BFGS: 20 17:39:39 -107.339000 0.5903 BFGS: 21 17:39:39 -107.422252 0.5391 BFGS: 22 17:39:39 -107.500433 0.4861 BFGS: 23 17:39:39 -107.573255 0.4315 BFGS: 24 17:39:39 -107.640445 0.3768 BFGS: 25 17:39:39 -107.701740 0.3379 BFGS: 26 17:39:39 -107.756846 0.3194 BFGS: 27 17:39:39 -107.805443 0.2979 BFGS: 28 17:39:39 -107.847064 0.2716 BFGS: 29 17:39:39 -107.881062 0.2393 BFGS: 30 17:39:39 -107.906682 0.1992 BFGS: 31 17:39:39 -107.923070 0.1477 BFGS: 32 17:39:39 -107.929401 0.1007 BFGS: 33 17:39:39 -107.933347 0.0962 BFGS: 34 17:39:39 -107.943138 0.0880 BFGS: 35 17:39:39 -107.947523 0.0898 BFGS: 36 17:39:39 -107.950363 0.0769 BFGS: 37 17:39:39 -107.953148 0.0829 BFGS: 38 17:39:39 -107.957695 0.0784 BFGS: 39 17:39:39 -107.962451 0.1065 BFGS: 40 17:39:39 -107.966158 0.1077 BFGS: 41 17:39:39 -107.968483 0.0813 BFGS: 42 17:39:39 -107.970228 0.0609 BFGS: 43 17:39:39 -107.971647 0.0528 BFGS: 44 17:39:39 -107.972417 0.0415 BFGS: 45 17:39:39 -107.972768 0.0346 BFGS: 46 17:39:39 -107.973007 0.0316 BFGS: 47 17:39:39 -107.973207 0.0317 BFGS: 48 17:39:39 -107.973354 0.0336 BFGS: 49 17:39:39 -107.973465 0.0353 BFGS: 50 17:39:39 -107.973578 0.0356 BFGS: 51 17:39:39 -107.973713 0.0338 BFGS: 52 17:39:39 -107.973872 0.0294 BFGS: 53 17:39:39 -107.974059 0.0230 BFGS: 54 17:39:39 -107.974282 0.0215 BFGS: 55 17:39:39 -107.974514 0.0167 BFGS: 56 17:39:39 -107.974697 0.0174 BFGS: 57 17:39:39 -107.974816 0.0167 BFGS: 58 17:39:39 -107.974908 0.0129 BFGS: 59 17:39:39 -107.974986 0.0093 BFGS: 60 17:39:39 -107.975028 0.0048 BFGS: 61 17:39:39 -107.975039 0.0016 BFGS: 62 17:39:39 -107.975041 0.0012 BFGS: 63 17:39:39 -107.975041 0.0011 BFGS: 64 17:39:39 -107.975042 0.0007 BFGS: 65 17:39:39 -107.975042 0.0002 BFGS: 66 17:39:39 -107.975042 0.0000 BFGS: 67 17:39:39 -107.975042 0.0000 BFGS: 68 17:39:39 -107.975042 0.0000 BFGS: 69 17:39:39 -107.975042 0.0000 BFGS: 70 17:39:39 -107.975042 0.0000 BFGS: 71 17:39:39 -107.975042 0.0000 Minimization converged after 71 steps. Maximum force component: 2.536685025312164e-09 eV/Angstrom Maximum stress component: 4.1256986537062296e-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 = [[4.03013709e-01 4.03013709e-01 0.00000000e+00] [5.96986291e-01 5.96986291e-01 5.39739285e-33] [9.69862908e-02 9.03013709e-01 5.00000000e-01] [9.03013709e-01 9.69862908e-02 5.00000000e-01] [4.69471254e-01 1.33143188e-01 7.39003498e-33] [5.30528746e-01 8.66856812e-01 0.00000000e+00] [3.66856812e-01 9.69471254e-01 5.00000000e-01] [6.33143188e-01 3.05287461e-02 5.00000000e-01] [3.05287461e-02 6.33143188e-01 5.00000000e-01] [9.69471254e-01 3.66856812e-01 5.00000000e-01] [1.33143188e-01 4.69471254e-01 0.00000000e+00] [8.66856812e-01 5.30528746e-01 6.02499667e-33] [7.50770369e-01 5.53874640e-02 2.02140730e-33] [2.49229631e-01 9.44612536e-01 0.00000000e+00] [4.44612536e-01 2.50770369e-01 5.00000000e-01] [5.55387464e-01 7.49229631e-01 5.00000000e-01] [7.49229631e-01 5.55387464e-01 5.00000000e-01] [2.50770369e-01 4.44612536e-01 5.00000000e-01] [5.53874640e-02 7.50770369e-01 5.08359094e-33] [9.44612536e-01 2.49229631e-01 0.00000000e+00] [1.89399173e-01 1.89399173e-01 2.52183116e-01] [8.10600827e-01 8.10600827e-01 2.52183116e-01] [3.10600827e-01 6.89399173e-01 7.52183116e-01] [6.89399173e-01 3.10600827e-01 7.52183116e-01] [3.10600827e-01 6.89399173e-01 2.47816884e-01] [6.89399173e-01 3.10600827e-01 2.47816884e-01] [1.89399173e-01 1.89399173e-01 7.47816884e-01] [8.10600827e-01 8.10600827e-01 7.47816884e-01]] cellpar = Cell([[8.601521983507407, -6.769405477945826e-36, 1.4015148987067423e-31], [-3.42840520238069e-36, 8.601521983507407, 9.683823340080937e-19], [1.3082817161403277e-31, 4.325898065454334e-19, 4.603055024445395]]) forces = [[-1.41880644e-09 -1.41880644e-09 -1.59733021e-28] [ 1.41880644e-09 1.41880644e-09 1.59733021e-28] [ 1.41880644e-09 -1.41880644e-09 -1.59733021e-28] [-1.41880644e-09 1.41880644e-09 1.59733021e-28] [-8.16443744e-10 2.53668503e-09 2.85572596e-28] [ 8.16443744e-10 -2.53668503e-09 -2.85586780e-28] [-2.53668503e-09 -8.16443744e-10 -9.19245109e-29] [ 2.53668503e-09 8.16443744e-10 9.19032345e-29] [ 8.16443744e-10 2.53668503e-09 2.85586780e-28] [-8.16443744e-10 -2.53668503e-09 -2.85579688e-28] [ 2.53668503e-09 -8.16443744e-10 -9.19298300e-29] [-2.53668503e-09 8.16443744e-10 9.19245109e-29] [-3.17781010e-11 4.77968831e-11 5.38110085e-30] [ 3.17781010e-11 -4.77968831e-11 -5.35273233e-30] [-4.77968831e-11 -3.17781010e-11 -3.60603206e-30] [ 4.77968831e-11 3.17781010e-11 3.63440058e-30] [ 3.17781010e-11 4.77968831e-11 5.35273233e-30] [-3.17781010e-11 -4.77968831e-11 -5.38110085e-30] [ 4.77968831e-11 -3.17781010e-11 -3.63440058e-30] [-4.77968831e-11 3.17781010e-11 3.60603206e-30] [ 1.83031258e-10 1.83031258e-10 8.88259343e-10] [-1.83031258e-10 -1.83031258e-10 8.88259343e-10] [-1.83031258e-10 1.83031258e-10 8.88259343e-10] [ 1.83031258e-10 -1.83031258e-10 8.88259343e-10] [-1.83031258e-10 1.83031258e-10 -8.88259343e-10] [ 1.83031258e-10 -1.83031258e-10 -8.88259343e-10] [ 1.83031258e-10 1.83031258e-10 -8.88259343e-10] [-1.83031258e-10 -1.83031258e-10 -8.88259343e-10]] stress = [-4.71291160e-12 -4.71291160e-12 -4.12569865e-11 -4.76983750e-27 -7.78285608e-35 -9.85539052e-51] energy per atom = -3.7148298755396185 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0