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_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002 ==== 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 17:52:59 -112.548093 1.441614 BFGS: 1 17:52:59 -112.685275 1.424074 BFGS: 2 17:53:00 -112.975814 1.378166 BFGS: 3 17:53:00 -113.219250 1.328297 BFGS: 4 17:53:00 -113.424072 1.275649 BFGS: 5 17:53:01 -113.598716 1.221294 BFGS: 6 17:53:01 -113.751018 1.166170 BFGS: 7 17:53:01 -113.887718 1.111015 BFGS: 8 17:53:01 -114.014138 1.056331 BFGS: 9 17:53:02 -114.134134 1.002408 BFGS: 10 17:53:02 -114.250278 0.949375 BFGS: 11 17:53:03 -114.364139 0.897248 BFGS: 12 17:53:03 -114.476562 0.845980 BFGS: 13 17:53:04 -114.587889 0.795487 BFGS: 14 17:53:04 -114.698121 0.745664 BFGS: 15 17:53:04 -114.807021 0.715689 BFGS: 16 17:53:05 -114.914181 0.712290 BFGS: 17 17:53:05 -115.019077 0.701089 BFGS: 18 17:53:06 -115.121095 0.682741 BFGS: 19 17:53:06 -115.219562 0.657807 BFGS: 20 17:53:06 -115.313759 0.626761 BFGS: 21 17:53:06 -115.402938 0.589993 BFGS: 22 17:53:06 -115.486331 0.547806 BFGS: 23 17:53:06 -115.563149 0.500410 BFGS: 24 17:53:06 -115.632581 0.447918 BFGS: 25 17:53:06 -115.693791 0.390386 BFGS: 26 17:53:06 -115.745894 0.327806 BFGS: 27 17:53:07 -115.787936 0.260221 BFGS: 28 17:53:07 -115.818842 0.188345 BFGS: 29 17:53:07 -115.837329 0.157743 BFGS: 30 17:53:07 -115.842905 0.178014 BFGS: 31 17:53:08 -115.848064 0.174991 BFGS: 32 17:53:09 -115.855136 0.143155 BFGS: 33 17:53:09 -115.858870 0.108726 BFGS: 34 17:53:09 -115.861630 0.081902 BFGS: 35 17:53:10 -115.864740 0.073112 BFGS: 36 17:53:10 -115.868968 0.067450 BFGS: 37 17:53:10 -115.872719 0.064197 BFGS: 38 17:53:11 -115.875211 0.077565 BFGS: 39 17:53:11 -115.877230 0.089224 BFGS: 40 17:53:11 -115.879915 0.092749 BFGS: 41 17:53:11 -115.883206 0.078893 BFGS: 42 17:53:12 -115.885922 0.070820 BFGS: 43 17:53:12 -115.887495 0.078164 BFGS: 44 17:53:12 -115.888646 0.067085 BFGS: 45 17:53:12 -115.889887 0.040297 BFGS: 46 17:53:13 -115.890801 0.016511 BFGS: 47 17:53:13 -115.891103 0.009372 BFGS: 48 17:53:13 -115.891143 0.003779 BFGS: 49 17:53:13 -115.891148 0.002965 BFGS: 50 17:53:14 -115.891152 0.002188 BFGS: 51 17:53:14 -115.891154 0.001163 BFGS: 52 17:53:14 -115.891155 0.000814 BFGS: 53 17:53:14 -115.891156 0.000698 BFGS: 54 17:53:15 -115.891156 0.000516 BFGS: 55 17:53:15 -115.891156 0.000279 BFGS: 56 17:53:15 -115.891156 0.000336 BFGS: 57 17:53:15 -115.891156 0.000358 BFGS: 58 17:53:16 -115.891156 0.000372 BFGS: 59 17:53:16 -115.891156 0.000369 BFGS: 60 17:53:16 -115.891156 0.000325 BFGS: 61 17:53:16 -115.891156 0.000450 BFGS: 62 17:53:17 -115.891156 0.000449 BFGS: 63 17:53:17 -115.891156 0.000274 BFGS: 64 17:53:17 -115.891156 0.000095 BFGS: 65 17:53:17 -115.891156 0.000028 BFGS: 66 17:53:17 -115.891156 0.000007 BFGS: 67 17:53:17 -115.891156 0.000002 BFGS: 68 17:53:17 -115.891156 0.000000 BFGS: 69 17:53:17 -115.891156 0.000000 BFGS: 70 17:53:18 -115.891156 0.000000 Minimization converged after 70 steps. Maximum force component: 1.3140663500855818e-09 eV/Angstrom Maximum stress component: 1.8290017699306063e-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 = [[4.01556746e-01 4.01556746e-01 0.00000000e+00] [5.98443254e-01 5.98443254e-01 5.35089981e-33] [9.84432539e-02 9.01556746e-01 5.00000000e-01] [9.01556746e-01 9.84432539e-02 5.00000000e-01] [4.71403597e-01 1.30846723e-01 0.00000000e+00] [5.28596403e-01 8.69153277e-01 0.00000000e+00] [3.69153277e-01 9.71403597e-01 5.00000000e-01] [6.30846723e-01 2.85964027e-02 5.00000000e-01] [2.85964027e-02 6.30846723e-01 5.00000000e-01] [9.71403597e-01 3.69153277e-01 5.00000000e-01] [1.30846723e-01 4.71403597e-01 0.00000000e+00] [8.69153277e-01 5.28596403e-01 1.33772495e-33] [7.53896558e-01 5.85351152e-02 0.00000000e+00] [2.46103442e-01 9.41464885e-01 1.20395246e-32] [4.41464885e-01 2.53896558e-01 5.00000000e-01] [5.58535115e-01 7.46103442e-01 5.00000000e-01] [7.46103442e-01 5.58535115e-01 5.00000000e-01] [2.53896558e-01 4.41464885e-01 5.00000000e-01] [5.85351152e-02 7.53896558e-01 0.00000000e+00] [9.41464885e-01 2.46103442e-01 1.67215619e-32] [1.88280328e-01 1.88280328e-01 2.51254783e-01] [8.11719672e-01 8.11719672e-01 2.51254783e-01] [3.11719672e-01 6.88280328e-01 7.51254783e-01] [6.88280328e-01 3.11719672e-01 7.51254783e-01] [3.11719672e-01 6.88280328e-01 2.48745217e-01] [6.88280328e-01 3.11719672e-01 2.48745217e-01] [1.88280328e-01 1.88280328e-01 7.48745217e-01] [8.11719672e-01 8.11719672e-01 7.48745217e-01]] cellpar = Cell([[8.645128133049216, -7.670396754436576e-36, 7.271423002392907e-32], [-4.878650869198828e-37, 8.64512813304921, -3.5335238290326663e-17], [-1.1311365420444006e-31, -1.8340306024355468e-17, 4.60705753178092]]) forces = [[ 2.62199693e-10 2.62199693e-10 -1.07170319e-27] [-2.62199693e-10 -2.62199693e-10 1.07171738e-27] [-2.62199693e-10 2.62199693e-10 -1.07171738e-27] [ 2.62199693e-10 -2.62199693e-10 1.07174223e-27] [ 1.99657507e-10 -2.55743742e-11 1.04572747e-28] [-1.99657507e-10 2.55743742e-11 -1.04558551e-28] [ 2.55743742e-11 1.99657507e-10 -8.16088662e-28] [-2.55743742e-11 -1.99657507e-10 8.16031876e-28] [-1.99657507e-10 -2.55743742e-11 1.04558551e-28] [ 1.99657507e-10 2.55743742e-11 -1.04558551e-28] [-2.55743742e-11 1.99657507e-10 -8.16046072e-28] [ 2.55743742e-11 -1.99657507e-10 8.16060269e-28] [ 3.36572746e-10 7.76452514e-10 -3.17355232e-27] [-3.36572746e-10 -7.76452514e-10 3.17358071e-27] [-7.76452514e-10 3.36572746e-10 -1.37564563e-27] [ 7.76452514e-10 -3.36572746e-10 1.37561724e-27] [-3.36572746e-10 7.76452514e-10 -3.17356651e-27] [ 3.36572746e-10 -7.76452514e-10 3.17359491e-27] [ 7.76452514e-10 3.36572746e-10 -1.37558884e-27] [-7.76452514e-10 -3.36572746e-10 1.37564563e-27] [ 1.84783379e-10 1.84783379e-10 1.31406635e-09] [-1.84783379e-10 -1.84783379e-10 1.31406635e-09] [-1.84783379e-10 1.84783379e-10 1.31406635e-09] [ 1.84783379e-10 -1.84783379e-10 1.31406635e-09] [-1.84783379e-10 1.84783379e-10 -1.31406635e-09] [ 1.84783379e-10 -1.84783379e-10 -1.31406635e-09] [ 1.84783379e-10 1.84783379e-10 -1.31406635e-09] [-1.84783379e-10 -1.84783379e-10 -1.31406635e-09]] stress = [ 6.57396362e-13 6.57396362e-13 -1.82900177e-11 -1.06979743e-27 3.09474870e-34 2.05713211e-50] energy per atom = -4.138969865925432 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0