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_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 09:54:03 -112.548093 1.441614 BFGS: 1 09:54:03 -112.685275 1.424074 BFGS: 2 09:54:03 -112.975814 1.378166 BFGS: 3 09:54:03 -113.219250 1.328297 BFGS: 4 09:54:03 -113.424072 1.275649 BFGS: 5 09:54:03 -113.598716 1.221294 BFGS: 6 09:54:03 -113.751018 1.166170 BFGS: 7 09:54:03 -113.887718 1.111015 BFGS: 8 09:54:03 -114.014138 1.056331 BFGS: 9 09:54:03 -114.134134 1.002408 BFGS: 10 09:54:04 -114.250278 0.949375 BFGS: 11 09:54:04 -114.364139 0.897248 BFGS: 12 09:54:05 -114.476562 0.845980 BFGS: 13 09:54:06 -114.587889 0.795487 BFGS: 14 09:54:06 -114.698121 0.745664 BFGS: 15 09:54:06 -114.807021 0.715689 BFGS: 16 09:54:06 -114.914181 0.712290 BFGS: 17 09:54:06 -115.019077 0.701089 BFGS: 18 09:54:06 -115.121095 0.682741 BFGS: 19 09:54:06 -115.219562 0.657807 BFGS: 20 09:54:07 -115.313759 0.626761 BFGS: 21 09:54:07 -115.402938 0.589993 BFGS: 22 09:54:07 -115.486331 0.547806 BFGS: 23 09:54:07 -115.563149 0.500410 BFGS: 24 09:54:07 -115.632581 0.447918 BFGS: 25 09:54:08 -115.693791 0.390386 BFGS: 26 09:54:08 -115.745894 0.327806 BFGS: 27 09:54:08 -115.787936 0.260221 BFGS: 28 09:54:09 -115.818842 0.188345 BFGS: 29 09:54:09 -115.837329 0.157743 BFGS: 30 09:54:09 -115.842905 0.178014 BFGS: 31 09:54:10 -115.848064 0.174991 BFGS: 32 09:54:10 -115.855136 0.143155 BFGS: 33 09:54:10 -115.858870 0.108726 BFGS: 34 09:54:11 -115.861630 0.081902 BFGS: 35 09:54:11 -115.864740 0.073112 BFGS: 36 09:54:11 -115.868968 0.067450 BFGS: 37 09:54:12 -115.872719 0.064197 BFGS: 38 09:54:12 -115.875211 0.077565 BFGS: 39 09:54:12 -115.877230 0.089224 BFGS: 40 09:54:13 -115.879915 0.092749 BFGS: 41 09:54:13 -115.883206 0.078893 BFGS: 42 09:54:13 -115.885922 0.070820 BFGS: 43 09:54:14 -115.887495 0.078164 BFGS: 44 09:54:14 -115.888646 0.067085 BFGS: 45 09:54:15 -115.889887 0.040297 BFGS: 46 09:54:15 -115.890801 0.016511 BFGS: 47 09:54:15 -115.891103 0.009372 BFGS: 48 09:54:16 -115.891143 0.003779 BFGS: 49 09:54:16 -115.891148 0.002965 BFGS: 50 09:54:16 -115.891152 0.002188 BFGS: 51 09:54:16 -115.891154 0.001163 BFGS: 52 09:54:16 -115.891155 0.000814 BFGS: 53 09:54:16 -115.891156 0.000698 BFGS: 54 09:54:16 -115.891156 0.000516 BFGS: 55 09:54:17 -115.891156 0.000279 BFGS: 56 09:54:17 -115.891156 0.000336 BFGS: 57 09:54:17 -115.891156 0.000358 BFGS: 58 09:54:17 -115.891156 0.000372 BFGS: 59 09:54:17 -115.891156 0.000369 BFGS: 60 09:54:17 -115.891156 0.000325 BFGS: 61 09:54:17 -115.891156 0.000450 BFGS: 62 09:54:17 -115.891156 0.000449 BFGS: 63 09:54:18 -115.891156 0.000274 BFGS: 64 09:54:18 -115.891156 0.000095 BFGS: 65 09:54:18 -115.891156 0.000028 BFGS: 66 09:54:18 -115.891156 0.000007 BFGS: 67 09:54:19 -115.891156 0.000002 BFGS: 68 09:54:19 -115.891156 0.000000 BFGS: 69 09:54:19 -115.891156 0.000000 BFGS: 70 09:54:20 -115.891156 0.000000 Minimization converged after 70 steps. Maximum force component: 1.3140673719760936e-09 eV/Angstrom Maximum stress component: 1.828894157232025e-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 2.00658743e-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 4.68203734e-33] [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 4.01317486e-33] [8.69153277e-01 5.28596403e-01 0.00000000e+00] [7.53896558e-01 5.85351152e-02 0.00000000e+00] [2.46103442e-01 9.41464885e-01 4.34760610e-33] [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 1.00329372e-33] [9.41464885e-01 2.46103442e-01 1.00329372e-33] [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([[8.645128133049212, -6.04289733671341e-36, 2.7074739976329636e-31], [1.3678134140633906e-36, 8.64512813304922, 1.2927833193185944e-17], [1.5984326186913114e-32, 6.7004258945635614e-18, 4.607057531780922]]) forces = [[ 2.62198727e-10 2.62198727e-10 3.92145990e-28] [-2.62198727e-10 -2.62198727e-10 -3.92145990e-28] [-2.62198727e-10 2.62198727e-10 3.92145990e-28] [ 2.62198727e-10 -2.62198727e-10 -3.92145990e-28] [ 1.99658689e-10 -2.55812611e-11 -3.83107337e-29] [-1.99658689e-10 2.55812611e-11 3.82539473e-29] [ 2.55812611e-11 1.99658689e-10 2.98567492e-28] [-2.55812611e-11 -1.99658689e-10 -2.98567492e-28] [-1.99658689e-10 -2.55812611e-11 -3.82539473e-29] [ 1.99658689e-10 2.55812611e-11 3.83107337e-29] [-2.55812611e-11 1.99658689e-10 2.98567492e-28] [ 2.55812611e-11 -1.99658689e-10 -2.98567492e-28] [ 3.36569129e-10 7.76451750e-10 1.16104095e-27] [-3.36569129e-10 -7.76451750e-10 -1.16098416e-27] [-7.76451750e-10 3.36569129e-10 5.03415490e-28] [ 7.76451750e-10 -3.36569129e-10 -5.03301917e-28] [-3.36569129e-10 7.76451750e-10 1.16098416e-27] [ 3.36569129e-10 -7.76451750e-10 -1.16104095e-27] [ 7.76451750e-10 3.36569129e-10 5.03301917e-28] [-7.76451750e-10 -3.36569129e-10 -5.03131558e-28] [ 1.84784393e-10 1.84784393e-10 1.31406737e-09] [-1.84784393e-10 -1.84784393e-10 1.31406737e-09] [-1.84784393e-10 1.84784393e-10 1.31406737e-09] [ 1.84784393e-10 -1.84784393e-10 1.31406737e-09] [-1.84784393e-10 1.84784393e-10 -1.31406737e-09] [ 1.84784393e-10 -1.84784393e-10 -1.31406737e-09] [ 1.84784393e-10 1.84784393e-10 -1.31406737e-09] [-1.84784393e-10 -1.84784393e-10 -1.31406737e-09]] stress = [ 6.58371409e-13 6.58371409e-13 -1.82889416e-11 4.13053214e-27 -9.63859048e-37 2.21062652e-52] energy per atom = -4.13896986592543 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0