element(s): ['C', 'Fe'] AFLOW prototype label: AB2_oP12_62_c_2c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.7358', '0.51555145', '1.279281', '0.8026762', '0.1703805', '0.16541283', '0.04518592', '0.49285668', '0.81631433'] model name: MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Fe', 'Fe'] representative atom coordinates = [[0.8026762 0.25 0.1703805 ] [0.16541283 0.25 0.04518592] [0.49285668 0.25 0.81631433]] spacegroup = 62 cell = [[5.7358, 0, 0], [0, 2.9571, 0], [0, 0, 7.3377]] ========================================= Step Time Energy fmax BFGS: 0 16:39:00 -46.245679 6.902235 BFGS: 1 16:39:00 -48.002765 6.670039 BFGS: 2 16:39:01 -49.558619 4.959684 BFGS: 3 16:39:01 -50.799088 2.976527 BFGS: 4 16:39:01 -51.741482 2.680977 BFGS: 5 16:39:02 -52.401561 2.659468 BFGS: 6 16:39:02 -52.989441 2.534541 BFGS: 7 16:39:02 -53.622423 3.121161 BFGS: 8 16:39:03 -54.325582 1.950127 BFGS: 9 16:39:03 -54.640913 1.662789 BFGS: 10 16:39:03 -54.923411 1.611922 BFGS: 11 16:39:04 -55.157674 1.422210 BFGS: 12 16:39:04 -55.349986 1.098337 BFGS: 13 16:39:04 -55.495990 0.988309 BFGS: 14 16:39:05 -55.604832 0.899150 BFGS: 15 16:39:05 -55.694773 0.853684 BFGS: 16 16:39:05 -55.778002 0.984297 BFGS: 17 16:39:06 -55.859114 1.070023 BFGS: 18 16:39:06 -55.938267 1.092995 BFGS: 19 16:39:07 -56.014575 1.070393 BFGS: 20 16:39:07 -56.087449 1.010578 BFGS: 21 16:39:07 -56.156369 0.922036 BFGS: 22 16:39:08 -56.221095 0.813137 BFGS: 23 16:39:08 -56.281621 0.824789 BFGS: 24 16:39:08 -56.338133 0.889440 BFGS: 25 16:39:09 -56.390986 0.940650 BFGS: 26 16:39:09 -56.440670 0.979006 BFGS: 27 16:39:09 -56.487806 1.005889 BFGS: 28 16:39:10 -56.533152 1.023954 BFGS: 29 16:39:10 -56.577575 1.037258 BFGS: 30 16:39:10 -56.621965 1.050455 BFGS: 31 16:39:11 -56.667116 1.066712 BFGS: 32 16:39:11 -56.713537 1.084606 BFGS: 33 16:39:11 -56.761286 1.096742 BFGS: 34 16:39:12 -56.810108 1.092906 BFGS: 35 16:39:12 -56.859774 1.065292 BFGS: 36 16:39:12 -56.910231 1.012353 BFGS: 37 16:39:13 -56.958383 0.943215 BFGS: 38 16:39:13 -57.002996 0.866855 BFGS: 39 16:39:13 -57.044615 0.840414 BFGS: 40 16:39:14 -57.083408 0.820341 BFGS: 41 16:39:14 -57.119397 0.781602 BFGS: 42 16:39:15 -57.152564 0.722960 BFGS: 43 16:39:15 -57.182581 0.647381 BFGS: 44 16:39:15 -57.209234 0.562651 BFGS: 45 16:39:16 -57.232979 0.481113 BFGS: 46 16:39:16 -57.255184 0.432832 BFGS: 47 16:39:16 -57.277393 0.433829 BFGS: 48 16:39:16 -57.300153 0.428104 BFGS: 49 16:39:17 -57.324161 0.413368 BFGS: 50 16:39:17 -57.350542 0.394299 BFGS: 51 16:39:18 -57.372359 0.329525 BFGS: 52 16:39:18 -57.387124 0.288890 BFGS: 53 16:39:18 -57.395619 0.356897 BFGS: 54 16:39:19 -57.400894 0.369390 BFGS: 55 16:39:19 -57.411610 0.323361 BFGS: 56 16:39:19 -57.417625 0.243449 BFGS: 57 16:39:20 -57.423014 0.198164 BFGS: 58 16:39:20 -57.427525 0.195905 BFGS: 59 16:39:20 -57.432098 0.140847 BFGS: 60 16:39:21 -57.435223 0.070019 BFGS: 61 16:39:21 -57.436627 0.074806 BFGS: 62 16:39:21 -57.437355 0.057645 BFGS: 63 16:39:22 -57.437953 0.052282 BFGS: 64 16:39:22 -57.438272 0.036547 BFGS: 65 16:39:22 -57.438387 0.016267 BFGS: 66 16:39:23 -57.438414 0.007364 BFGS: 67 16:39:23 -57.438420 0.004219 BFGS: 68 16:39:23 -57.438422 0.002581 BFGS: 69 16:39:24 -57.438423 0.001310 BFGS: 70 16:39:24 -57.438423 0.000808 BFGS: 71 16:39:25 -57.438423 0.000496 BFGS: 72 16:39:25 -57.438423 0.000336 BFGS: 73 16:39:25 -57.438423 0.000103 BFGS: 74 16:39:26 -57.438423 0.000012 BFGS: 75 16:39:26 -57.438423 0.000002 BFGS: 76 16:39:27 -57.438423 0.000000 BFGS: 77 16:39:27 -57.438423 0.000000 BFGS: 78 16:39:28 -57.438423 0.000000 Minimization converged after 78 steps. Maximum force component: 7.362588209242073e-09 eV/Angstrom Maximum stress component: 3.2119248131313013e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.77039038 0.25 0.13271051] [0.72960962 0.75 0.63271051] [0.22960962 0.75 0.86728949] [0.27039038 0.25 0.36728949] [0.14260959 0.25 0.05947056] [0.35739041 0.75 0.55947056] [0.85739041 0.75 0.94052944] [0.64260959 0.25 0.44052944] [0.53587556 0.25 0.84175632] [0.96412444 0.75 0.34175632] [0.46412444 0.75 0.15824368] [0.03587556 0.25 0.65824368]] cellpar = Cell([[5.314682388502279, 6.504361234154824e-36, 0.0], [-6.783342478700705e-36, 3.090244295293494, 0.0], [0.0, 0.0, 5.955029944551477]]) forces = [[ 2.67258001e-09 -1.52360807e-31 7.36258821e-09] [-2.67258001e-09 3.04721614e-31 7.36258821e-09] [-2.67258001e-09 -4.57082421e-31 -7.36258821e-09] [ 2.67258001e-09 3.27083061e-45 -7.36258821e-09] [-5.80068407e-09 -7.09915321e-45 4.61704780e-10] [ 5.80068407e-09 3.04721614e-31 4.61704780e-10] [ 5.80068407e-09 -7.61804035e-32 -4.61704780e-10] [-5.80068407e-09 -7.61804035e-32 -4.61704780e-10] [ 7.01797636e-09 8.58893346e-45 -6.78504045e-09] [-7.01797636e-09 -8.58893346e-45 -6.78504045e-09] [-7.01797636e-09 1.90451009e-32 6.78504045e-09] [ 7.01797636e-09 8.58893346e-45 6.78504045e-09]] stress = [ 3.23995222e-11 -1.35927570e-10 -3.21192481e-10 0.00000000e+00 0.00000000e+00 3.00199747e-33] energy per atom = -4.7865352822075 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0