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: Sim_LAMMPS_EAMCD_StukowskiSadighErhart_2009_FeCr__SM_775564499513_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 17:17:36 -79.652974 3.0472 BFGS: 1 17:17:36 -80.050762 3.0447 BFGS: 2 17:17:36 -80.507133 3.0401 BFGS: 3 17:17:36 -80.962617 3.0322 BFGS: 4 17:17:36 -81.416635 3.0203 BFGS: 5 17:17:36 -81.868554 3.0041 BFGS: 6 17:17:36 -82.317772 2.9846 BFGS: 7 17:17:36 -82.763672 2.9602 BFGS: 8 17:17:36 -83.205646 2.9331 BFGS: 9 17:17:36 -83.643264 2.9022 BFGS: 10 17:17:36 -84.076064 2.8683 BFGS: 11 17:17:36 -84.503572 2.8313 BFGS: 12 17:17:36 -84.925353 2.7921 BFGS: 13 17:17:36 -85.340973 2.7490 BFGS: 14 17:17:36 -85.749938 2.7031 BFGS: 15 17:17:36 -86.151821 2.6544 BFGS: 16 17:17:36 -86.546170 2.6028 BFGS: 17 17:17:36 -86.932525 2.5480 BFGS: 18 17:17:36 -87.310451 2.4906 BFGS: 19 17:17:37 -87.679578 2.4309 BFGS: 20 17:17:37 -88.039665 2.3701 BFGS: 21 17:17:37 -88.390460 2.3074 BFGS: 22 17:17:37 -88.731746 2.2427 BFGS: 23 17:17:37 -89.063273 2.1767 BFGS: 24 17:17:37 -89.384713 2.1091 BFGS: 25 17:17:37 -89.695696 2.0372 BFGS: 26 17:17:37 -89.995831 1.9644 BFGS: 27 17:17:37 -90.284759 1.8877 BFGS: 28 17:17:37 -90.562086 1.8093 BFGS: 29 17:17:37 -90.827538 1.7300 BFGS: 30 17:17:37 -91.081024 1.6505 BFGS: 31 17:17:37 -91.322525 1.5701 BFGS: 32 17:17:37 -91.551986 1.4899 BFGS: 33 17:17:37 -91.769356 1.4086 BFGS: 34 17:17:37 -91.974483 1.3260 BFGS: 35 17:17:37 -92.167232 1.2440 BFGS: 36 17:17:37 -92.347485 1.1599 BFGS: 37 17:17:37 -92.515073 1.0743 BFGS: 38 17:17:37 -92.669776 0.9879 BFGS: 39 17:17:37 -92.811340 0.8992 BFGS: 40 17:17:37 -92.939469 0.8084 BFGS: 41 17:17:37 -93.053851 0.7162 BFGS: 42 17:17:37 -93.154172 0.6214 BFGS: 43 17:17:37 -93.240113 0.5243 BFGS: 44 17:17:38 -93.311351 0.4258 BFGS: 45 17:17:38 -93.367591 0.3242 BFGS: 46 17:17:38 -93.408509 0.2208 BFGS: 47 17:17:38 -93.433790 0.1162 BFGS: 48 17:17:38 -93.443198 0.0094 BFGS: 49 17:17:38 -93.443255 0.0010 BFGS: 50 17:17:38 -93.443256 0.0000 BFGS: 51 17:17:38 -93.443256 0.0000 BFGS: 52 17:17:38 -93.443256 0.0000 Minimization converged after 52 steps. Maximum force component: 3.901165121528873e-31 eV/Angstrom Maximum stress component: 4.036797293438283e-11 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 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 8.57236277e-33 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([[6.605219806023914, -2.1296101641827694e-33, 3.484216471240902e-34], [-4.512108581051748e-33, 6.605219806023914, 3.6074333647170504e-18], [-2.334625502385165e-34, 3.607433364717045e-18, 6.605219806023914]]) forces = [[ 6.78463499e-33 3.39231750e-33 -6.78463499e-33] [ 6.10617149e-32 2.71385400e-32 6.78463499e-33] [ 6.78463499e-33 2.71385400e-32 1.69615875e-32] [ 3.39231750e-32 1.35692700e-32 3.39231750e-32] [-2.71385400e-32 -8.14156199e-32 -2.71385400e-32] [-2.03539050e-32 1.48216831e-50 2.71385400e-32] [-4.07078100e-32 -1.35692700e-32 -1.01769525e-32] [-6.78463499e-32 2.71385400e-32 -5.42770800e-32] [-9.49848899e-32 2.30677590e-31 1.83185145e-31] [ 2.57816130e-31 3.25662480e-31 -2.90043146e-31] [ 9.49848899e-32 -9.49848899e-32 6.78463499e-32] [-4.07078100e-32 6.61501912e-32 -1.42477335e-31] [ 1.89969780e-31 -2.74777717e-31 3.39231750e-32] [-6.78463499e-32 1.22123430e-31 1.76400510e-31] [ 2.17108320e-31 -1.62831240e-31 -8.14156199e-32] [-6.44540324e-32 2.17108320e-31 7.12386674e-32] [-1.89969780e-31 -3.90116512e-31 -1.22123430e-31] [-8.14156199e-32 7.46309849e-32 1.49261970e-31] [-5.42770800e-32 1.08554160e-31 4.07078100e-32] [ 2.03539050e-31 -1.42477335e-31 6.78463499e-32] [-2.71385400e-32 2.03539050e-31 1.15338795e-31] [-1.25515747e-31 -1.35692700e-31 -2.44246860e-31] [ 1.10250319e-31 -2.71385400e-32 2.71385400e-31] [-1.08554160e-31 2.98523940e-31 1.89969780e-31]] stress = [-4.03679729e-11 -4.03679729e-11 -4.03679729e-11 6.49514628e-29 7.48196040e-62 -1.03497314e-59] energy per atom = -3.8800535939352323 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0