element(s): ['Cr', 'Fe'] AFLOW prototype label: AB2_cF24_227_a_d Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.3383'] model name: MEAM_LAMMPS_LeeShimPark_2001_FeCr__MO_150993986463_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Fe'] representative atom coordinates = [[0. 0. 0. ] [0.625 0.625 0.625]] spacegroup = 227 cell = [[7.3383, 0, 0], [0, 7.3383, 0], [0, 0, 7.3383]] ========================================= Step Time Energy fmax BFGS: 0 11:46:39 -89.487957 2.421438 BFGS: 1 11:46:39 -89.738356 2.404254 BFGS: 2 11:46:39 -90.097079 2.378536 BFGS: 3 11:46:39 -90.451864 2.351753 BFGS: 4 11:46:39 -90.802550 2.323882 BFGS: 5 11:46:39 -91.148973 2.294898 BFGS: 6 11:46:39 -91.490963 2.264774 BFGS: 7 11:46:39 -91.828347 2.233484 BFGS: 8 11:46:39 -92.160948 2.201001 BFGS: 9 11:46:39 -92.488586 2.167298 BFGS: 10 11:46:40 -92.811075 2.132347 BFGS: 11 11:46:40 -93.128226 2.096118 BFGS: 12 11:46:40 -93.439845 2.058584 BFGS: 13 11:46:40 -93.745735 2.019715 BFGS: 14 11:46:40 -94.045692 1.979479 BFGS: 15 11:46:40 -94.339509 1.937847 BFGS: 16 11:46:40 -94.626974 1.894786 BFGS: 17 11:46:40 -94.907871 1.850265 BFGS: 18 11:46:40 -95.181979 1.804251 BFGS: 19 11:46:40 -95.449070 1.756710 BFGS: 20 11:46:40 -95.708914 1.707609 BFGS: 21 11:46:40 -95.961273 1.656913 BFGS: 22 11:46:40 -96.205906 1.604586 BFGS: 23 11:46:40 -96.442566 1.550593 BFGS: 24 11:46:40 -96.670999 1.494896 BFGS: 25 11:46:40 -96.890948 1.437458 BFGS: 26 11:46:41 -97.102147 1.378241 BFGS: 27 11:46:41 -97.304329 1.317205 BFGS: 28 11:46:41 -97.497216 1.254312 BFGS: 29 11:46:41 -97.680527 1.189520 BFGS: 30 11:46:41 -97.853975 1.122788 BFGS: 31 11:46:41 -98.017265 1.054074 BFGS: 32 11:46:41 -98.170096 0.983336 BFGS: 33 11:46:41 -98.312162 0.910528 BFGS: 34 11:46:41 -98.443149 0.835607 BFGS: 35 11:46:41 -98.562736 0.758528 BFGS: 36 11:46:41 -98.670597 0.679243 BFGS: 37 11:46:41 -98.766397 0.597706 BFGS: 38 11:46:41 -98.849794 0.513868 BFGS: 39 11:46:41 -98.920439 0.427680 BFGS: 40 11:46:41 -98.977978 0.339093 BFGS: 41 11:46:41 -99.022045 0.248055 BFGS: 42 11:46:41 -99.052269 0.154513 BFGS: 43 11:46:42 -99.068271 0.058416 BFGS: 44 11:46:42 -99.070884 0.001272 BFGS: 45 11:46:42 -99.070885 0.000010 BFGS: 46 11:46:42 -99.070885 0.000000 Minimization converged after 46 steps. Maximum force component: 3.206057463638909e-31 eV/Angstrom Maximum stress component: 1.2769090964398984e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.00000000e+00 1.47691933e-33 0.00000000e+00] [9.59361347e-34 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [6.25000000e-01 6.25000000e-01 6.25000000e-01] [3.75000000e-01 8.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 3.75000000e-01] [1.25000000e-01 3.75000000e-01 8.75000000e-01] [8.75000000e-01 3.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 8.75000000e-01] [1.25000000e-01 8.75000000e-01 3.75000000e-01] [6.25000000e-01 1.25000000e-01 1.25000000e-01] [3.75000000e-01 3.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 8.75000000e-01] [8.75000000e-01 8.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 3.75000000e-01] [1.25000000e-01 6.25000000e-01 1.25000000e-01] [6.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 1.25000000e-01 6.25000000e-01]] cellpar = Cell([[6.676524905107398, 1.0970257456856938e-33, 2.497660103330428e-32], [-2.660056995498895e-33, 6.676524905107398, 2.5229970532881077e-17], [-6.5211198721811e-34, 2.5229970532881077e-17, 6.676524905107398]]) forces = [[ 1.71446923e-32 4.97196077e-32 3.21462981e-32] [-2.05736308e-32 -4.80051385e-32 4.80051385e-32] [ 3.51466193e-32 -1.26013489e-31 3.87898664e-32] [-4.17901875e-32 6.85787693e-32 5.14340770e-32] [ 1.37157539e-32 -9.94392154e-32 -1.20012846e-32] [-3.08604462e-32 -4.80051385e-32 -1.02868154e-31] [-5.74347193e-32 6.68643000e-32 -3.17176808e-32] [ 6.85787693e-33 5.74347193e-32 -9.60102770e-32] [-1.57731169e-31 1.16583908e-31 2.74315077e-32] [ 5.82919539e-32 3.08604462e-31 -1.20012846e-31] [ 1.78304800e-31 -5.18305661e-50 -1.37157539e-32] [ 5.48630154e-32 -1.30299662e-31 5.48630154e-32] [-7.54366462e-32 -3.20605746e-31 -3.60038539e-32] [-1.25156254e-31 5.48630154e-32 3.08604462e-32] [ 4.11472616e-32 -4.11472616e-32 6.85787693e-32] [-1.22584550e-31 1.20012846e-31 3.77183231e-32] [ 6.85787693e-32 1.30299662e-31 -2.19452062e-31] [-1.30299662e-31 3.42893846e-32 1.02868154e-31] [-1.23441785e-31 -2.19452062e-31 4.11472616e-32] [ 2.37453989e-31 1.01153685e-31 5.48630154e-32] [-1.20012846e-31 1.20012846e-31 6.79358433e-32] [-1.09726031e-31 -1.16583908e-31 -2.12594185e-31] [ 6.85787693e-33 1.50873292e-31 7.88655847e-32] [-1.02868154e-31 1.23441785e-31 6.85787693e-32]] stress = [ 1.27690910e-10 1.27690910e-10 1.27690910e-10 -5.99403517e-26 2.62916988e-60 -1.72304841e-59] energy per atom = -4.1279535320284415 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0