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: MEAM_LAMMPS_LeeShimPark_2001_FeCr__MO_150993986463_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 16:52:26 -113.740987 1.494628 BFGS: 1 16:52:26 -113.846146 1.478927 BFGS: 2 16:52:27 -114.075604 1.439773 BFGS: 3 16:52:27 -114.286217 1.397852 BFGS: 4 16:52:27 -114.480716 1.353771 BFGS: 5 16:52:27 -114.661518 1.308043 BFGS: 6 16:52:27 -114.830737 1.261089 BFGS: 7 16:52:27 -114.990188 1.213250 BFGS: 8 16:52:27 -115.141390 1.164790 BFGS: 9 16:52:27 -115.285578 1.115906 BFGS: 10 16:52:27 -115.423728 1.066739 BFGS: 11 16:52:27 -115.556577 1.017382 BFGS: 12 16:52:27 -115.684657 0.967890 BFGS: 13 16:52:27 -115.808326 0.918284 BFGS: 14 16:52:28 -115.927788 0.868566 BFGS: 15 16:52:28 -116.043124 0.818716 BFGS: 16 16:52:28 -116.154305 0.768699 BFGS: 17 16:52:28 -116.261292 0.720058 BFGS: 18 16:52:28 -116.364046 0.670979 BFGS: 19 16:52:28 -116.462178 0.620521 BFGS: 20 16:52:28 -116.555298 0.569045 BFGS: 21 16:52:28 -116.643009 0.516801 BFGS: 22 16:52:28 -116.724894 0.472683 BFGS: 23 16:52:28 -116.800517 0.446422 BFGS: 24 16:52:28 -116.869411 0.415137 BFGS: 25 16:52:28 -116.931078 0.378760 BFGS: 26 16:52:28 -116.984983 0.337109 BFGS: 27 16:52:28 -117.030541 0.289822 BFGS: 28 16:52:28 -117.067111 0.236218 BFGS: 29 16:52:28 -117.093970 0.174977 BFGS: 30 16:52:28 -117.112558 0.133556 BFGS: 31 16:52:29 -117.126173 0.210815 BFGS: 32 16:52:29 -117.131798 0.210337 BFGS: 33 16:52:29 -117.137470 0.182592 BFGS: 34 16:52:29 -117.149956 0.110685 BFGS: 35 16:52:29 -117.151401 0.101353 BFGS: 36 16:52:29 -117.152783 0.096722 BFGS: 37 16:52:29 -117.156577 0.089145 BFGS: 38 16:52:29 -117.161610 0.076569 BFGS: 39 16:52:29 -117.166848 0.084650 BFGS: 40 16:52:29 -117.170188 0.090070 BFGS: 41 16:52:29 -117.172449 0.121221 BFGS: 42 16:52:29 -117.174629 0.109067 BFGS: 43 16:52:29 -117.176421 0.052568 BFGS: 44 16:52:29 -117.177169 0.049322 BFGS: 45 16:52:29 -117.177421 0.046341 BFGS: 46 16:52:29 -117.177623 0.043043 BFGS: 47 16:52:29 -117.177958 0.036894 BFGS: 48 16:52:29 -117.178388 0.028220 BFGS: 49 16:52:29 -117.178786 0.034016 BFGS: 50 16:52:29 -117.179063 0.031499 BFGS: 51 16:52:30 -117.179282 0.022559 BFGS: 52 16:52:30 -117.179476 0.014406 BFGS: 53 16:52:30 -117.179605 0.013535 BFGS: 54 16:52:30 -117.179670 0.013041 BFGS: 55 16:52:30 -117.179710 0.009960 BFGS: 56 16:52:30 -117.179745 0.006533 BFGS: 57 16:52:30 -117.179770 0.005052 BFGS: 58 16:52:30 -117.179781 0.003488 BFGS: 59 16:52:30 -117.179784 0.002189 BFGS: 60 16:52:30 -117.179785 0.001099 BFGS: 61 16:52:30 -117.179785 0.000615 BFGS: 62 16:52:30 -117.179785 0.000449 BFGS: 63 16:52:30 -117.179785 0.000208 BFGS: 64 16:52:30 -117.179785 0.000055 BFGS: 65 16:52:30 -117.179785 0.000013 BFGS: 66 16:52:30 -117.179785 0.000003 BFGS: 67 16:52:30 -117.179785 0.000000 BFGS: 68 16:52:30 -117.179785 0.000000 BFGS: 69 16:52:30 -117.179785 0.000000 Minimization converged after 69 steps. Maximum force component: 2.885000940401617e-09 eV/Angstrom Maximum stress component: 5.238460800949327e-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 = [[4.03557777e-01 4.03557777e-01 0.00000000e+00] [5.96442223e-01 5.96442223e-01 4.66110078e-33] [9.64422229e-02 9.03557777e-01 5.00000000e-01] [9.03557777e-01 9.64422229e-02 5.00000000e-01] [4.70959694e-01 1.33158947e-01 1.13822416e-32] [5.29040306e-01 8.66841053e-01 0.00000000e+00] [3.66841053e-01 9.70959694e-01 5.00000000e-01] [6.33158947e-01 2.90403059e-02 5.00000000e-01] [2.90403059e-02 6.33158947e-01 5.00000000e-01] [9.70959694e-01 3.66841053e-01 5.00000000e-01] [1.33158947e-01 4.70959694e-01 0.00000000e+00] [8.66841053e-01 5.29040306e-01 4.82756867e-33] [7.55430514e-01 5.24739920e-02 0.00000000e+00] [2.44569486e-01 9.47526008e-01 4.99403655e-34] [4.47526008e-01 2.55430514e-01 5.00000000e-01] [5.52473992e-01 7.44569486e-01 5.00000000e-01] [7.44569486e-01 5.52473992e-01 5.00000000e-01] [2.55430514e-01 4.47526008e-01 5.00000000e-01] [5.24739920e-02 7.55430514e-01 0.00000000e+00] [9.47526008e-01 2.44569486e-01 1.37336005e-33] [1.92576978e-01 1.92576978e-01 2.53257986e-01] [8.07423022e-01 8.07423022e-01 2.53257986e-01] [3.07423022e-01 6.92576978e-01 7.53257986e-01] [6.92576978e-01 3.07423022e-01 7.53257986e-01] [3.07423022e-01 6.92576978e-01 2.46742014e-01] [6.92576978e-01 3.07423022e-01 2.46742014e-01] [1.92576978e-01 1.92576978e-01 7.46742014e-01] [8.07423022e-01 8.07423022e-01 7.46742014e-01]] cellpar = Cell([[8.606997418296439, -7.19339780913014e-36, 1.0750756847462943e-31], [-6.64095330189545e-36, 8.606997418296434, -4.127202150252683e-18], [3.6857192315971603e-32, -2.0852348613464717e-18, 4.627751338102281]]) forces = [[ 2.88500094e-09 2.88500094e-09 -1.38335015e-27] [-2.88500094e-09 -2.88500094e-09 1.38340719e-27] [-2.88500094e-09 2.88500094e-09 -1.38340719e-27] [ 2.88500094e-09 -2.88500094e-09 1.38335015e-27] [ 1.24398036e-09 -1.85727892e-09 8.90596940e-28] [-1.24398036e-09 1.85727892e-09 -8.90568419e-28] [ 1.85727892e-09 1.24398036e-09 -5.96452769e-28] [-1.85727892e-09 -1.24398036e-09 5.96452769e-28] [-1.24398036e-09 -1.85727892e-09 8.90539898e-28] [ 1.24398036e-09 1.85727892e-09 -8.90596940e-28] [-1.85727892e-09 1.24398036e-09 -5.96495550e-28] [ 1.85727892e-09 -1.24398036e-09 5.96495550e-28] [ 8.11329212e-10 -1.56961337e-09 7.52627877e-28] [-8.11329212e-10 1.56961337e-09 -7.52684919e-28] [ 1.56961337e-09 8.11329212e-10 -3.88989162e-28] [-1.56961337e-09 -8.11329212e-10 3.88932121e-28] [-8.11329212e-10 -1.56961337e-09 7.52656398e-28] [ 8.11329212e-10 1.56961337e-09 -7.52542315e-28] [-1.56961337e-09 8.11329212e-10 -3.88989162e-28] [ 1.56961337e-09 -8.11329212e-10 3.88989162e-28] [-8.91206549e-10 -8.91206549e-10 1.02769058e-09] [ 8.91206549e-10 8.91206549e-10 1.02769058e-09] [ 8.91206549e-10 -8.91206549e-10 1.02769058e-09] [-8.91206549e-10 8.91206549e-10 1.02769058e-09] [ 8.91206549e-10 -8.91206549e-10 -1.02769058e-09] [-8.91206549e-10 8.91206549e-10 -1.02769058e-09] [-8.91206549e-10 -8.91206549e-10 -1.02769058e-09] [ 8.91206549e-10 8.91206549e-10 -1.02769058e-09]] stress = [1.97164654e-12 1.97164654e-12 5.23846080e-11 9.47352925e-27 7.73639759e-35 1.45015870e-50] energy per atom = -4.184992336763535 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0