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_002 ==== 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 13:37:19 -46.245679 6.9022 BFGS: 1 13:37:19 -48.002765 6.6700 BFGS: 2 13:37:19 -49.558619 4.9597 BFGS: 3 13:37:19 -50.799088 2.9765 BFGS: 4 13:37:19 -51.741482 2.6810 BFGS: 5 13:37:19 -52.401561 2.6595 BFGS: 6 13:37:19 -52.989441 2.5345 BFGS: 7 13:37:19 -53.622423 3.1212 BFGS: 8 13:37:19 -54.325582 1.9501 BFGS: 9 13:37:19 -54.640913 1.6628 BFGS: 10 13:37:19 -54.923411 1.6119 BFGS: 11 13:37:19 -55.157674 1.4222 BFGS: 12 13:37:19 -55.349986 1.0983 BFGS: 13 13:37:19 -55.495990 0.9883 BFGS: 14 13:37:19 -55.604832 0.8991 BFGS: 15 13:37:19 -55.694773 0.8537 BFGS: 16 13:37:20 -55.778002 0.9843 BFGS: 17 13:37:20 -55.859114 1.0700 BFGS: 18 13:37:20 -55.938267 1.0930 BFGS: 19 13:37:20 -56.014575 1.0704 BFGS: 20 13:37:20 -56.087449 1.0106 BFGS: 21 13:37:20 -56.156369 0.9220 BFGS: 22 13:37:20 -56.221095 0.8131 BFGS: 23 13:37:20 -56.281621 0.8248 BFGS: 24 13:37:20 -56.338133 0.8894 BFGS: 25 13:37:20 -56.390986 0.9406 BFGS: 26 13:37:20 -56.440670 0.9790 BFGS: 27 13:37:20 -56.487806 1.0059 BFGS: 28 13:37:20 -56.533152 1.0240 BFGS: 29 13:37:20 -56.577575 1.0373 BFGS: 30 13:37:20 -56.621965 1.0505 BFGS: 31 13:37:20 -56.667116 1.0667 BFGS: 32 13:37:20 -56.713537 1.0846 BFGS: 33 13:37:20 -56.761286 1.0967 BFGS: 34 13:37:20 -56.810108 1.0929 BFGS: 35 13:37:20 -56.859774 1.0653 BFGS: 36 13:37:20 -56.910231 1.0124 BFGS: 37 13:37:20 -56.958383 0.9432 BFGS: 38 13:37:20 -57.002996 0.8669 BFGS: 39 13:37:20 -57.044615 0.8404 BFGS: 40 13:37:20 -57.083408 0.8203 BFGS: 41 13:37:20 -57.119397 0.7816 BFGS: 42 13:37:20 -57.152564 0.7230 BFGS: 43 13:37:20 -57.182581 0.6474 BFGS: 44 13:37:20 -57.209234 0.5627 BFGS: 45 13:37:20 -57.232979 0.4811 BFGS: 46 13:37:20 -57.255184 0.4328 BFGS: 47 13:37:20 -57.277393 0.4338 BFGS: 48 13:37:20 -57.300153 0.4281 BFGS: 49 13:37:20 -57.324161 0.4134 BFGS: 50 13:37:20 -57.350542 0.3943 BFGS: 51 13:37:20 -57.372359 0.3295 BFGS: 52 13:37:20 -57.387124 0.2889 BFGS: 53 13:37:20 -57.395619 0.3569 BFGS: 54 13:37:20 -57.400894 0.3694 BFGS: 55 13:37:20 -57.411610 0.3234 BFGS: 56 13:37:20 -57.417625 0.2434 BFGS: 57 13:37:20 -57.423014 0.1982 BFGS: 58 13:37:20 -57.427525 0.1959 BFGS: 59 13:37:20 -57.432098 0.1408 BFGS: 60 13:37:20 -57.435223 0.0700 BFGS: 61 13:37:20 -57.436627 0.0748 BFGS: 62 13:37:20 -57.437355 0.0576 BFGS: 63 13:37:20 -57.437953 0.0523 BFGS: 64 13:37:20 -57.438272 0.0365 BFGS: 65 13:37:20 -57.438387 0.0163 BFGS: 66 13:37:20 -57.438414 0.0074 BFGS: 67 13:37:20 -57.438420 0.0042 BFGS: 68 13:37:20 -57.438422 0.0026 BFGS: 69 13:37:20 -57.438423 0.0013 BFGS: 70 13:37:20 -57.438423 0.0008 BFGS: 71 13:37:20 -57.438423 0.0005 BFGS: 72 13:37:20 -57.438423 0.0003 BFGS: 73 13:37:20 -57.438423 0.0001 BFGS: 74 13:37:20 -57.438423 0.0000 BFGS: 75 13:37:20 -57.438423 0.0000 BFGS: 76 13:37:20 -57.438423 0.0000 BFGS: 77 13:37:20 -57.438423 0.0000 BFGS: 78 13:37:20 -57.438423 0.0000 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