element(s): ['Cr'] AFLOW prototype label: A_cP8_223_ac Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['4.577'] Parameter values for parameter set 1: ['5.5603'] model name: Sim_LAMMPS_EAM_BonnyPasianotTerentyev_2011_FeCr__SM_237089298463_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Cr'] representative atom coordinates = [[0. 0. 0. ] [0.25 0. 0.5 ]] spacegroup = 223 cell = [[4.577, 0, 0], [0, 4.577, 0], [0, 0, 4.577]] ========================================= Step Time Energy fmax BFGS: 0 14:26:54 -32.261122 0.0856 BFGS: 1 14:26:55 -32.261424 0.0788 BFGS: 2 14:26:55 -32.263100 0.0006 BFGS: 3 14:26:55 -32.263100 0.0000 BFGS: 4 14:26:55 -32.263100 0.0000 Minimization converged after 4 steps. Maximum force component: 1.1304967785948787e-31 eV/Angstrom Maximum stress component: 2.282921538645541e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.50000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.50000000e-01 1.64052044e-37] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [1.49204465e-49 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[4.585839743814009, 3.58376725280098e-33, -9.950877624210514e-33], [-8.063543674202743e-33, 4.585839743814009, -1.4380171135764244e-20], [-4.1362993397676125e-35, -1.43801711357741e-20, 4.585839743814009]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.41312097e-32 -2.82624195e-32 8.86246470e-53] [-1.41312097e-32 -9.42080649e-33 9.42080649e-33] [-3.31302831e-65 1.88416130e-32 -5.90830980e-53] [ 4.71040324e-33 -1.13049678e-31 3.54498588e-52] [ 9.42080649e-33 -5.90830980e-53 1.88416130e-32] [-1.55454651e-65 9.42080649e-33 -1.13049678e-31]] stress = [-2.28292154e-11 -2.28292154e-11 -2.28292154e-11 -1.36321882e-26 7.81486443e-34 2.43532178e-49] energy per atom = -4.032452216200196 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Cr', 'Cr'] representative atom coordinates = [[0. 0. 0. ] [0.25 0. 0.5 ]] spacegroup = 223 cell = [[5.5603, 0, 0], [0, 5.5603, 0], [0, 0, 5.5603]] ========================================= Step Time Energy fmax BFGS: 0 14:26:58 -18.584447 4.0148 BFGS: 1 14:26:58 -19.195241 4.1285 BFGS: 2 14:26:58 -19.822844 4.2388 BFGS: 3 14:26:59 -20.465988 4.3321 BFGS: 4 14:26:59 -21.121190 4.3996 BFGS: 5 14:26:59 -21.784554 4.4410 BFGS: 6 14:26:59 -22.452170 4.4562 BFGS: 7 14:26:59 -23.120304 4.4493 BFGS: 8 14:26:59 -23.786097 4.4250 BFGS: 9 14:26:59 -24.446920 4.3830 BFGS: 10 14:27:00 -25.100111 4.3231 BFGS: 11 14:27:00 -25.742896 4.2442 BFGS: 12 14:27:00 -26.372407 4.1461 BFGS: 13 14:27:00 -26.985737 4.0284 BFGS: 14 14:27:00 -27.579935 3.8909 BFGS: 15 14:27:00 -28.152005 3.7333 BFGS: 16 14:27:01 -28.698896 3.5551 BFGS: 17 14:27:01 -29.217500 3.3560 BFGS: 18 14:27:01 -29.704640 3.1355 BFGS: 19 14:27:01 -30.157062 2.8931 BFGS: 20 14:27:01 -30.571481 2.6298 BFGS: 21 14:27:01 -30.945412 2.3540 BFGS: 22 14:27:02 -31.277066 2.0660 BFGS: 23 14:27:02 -31.564572 1.7652 BFGS: 24 14:27:02 -31.805940 1.4508 BFGS: 25 14:27:02 -31.999097 1.1221 BFGS: 26 14:27:02 -32.141741 0.7764 BFGS: 27 14:27:02 -32.230885 0.4084 BFGS: 28 14:27:03 -32.263051 0.0164 BFGS: 29 14:27:03 -32.263100 0.0005 BFGS: 30 14:27:03 -32.263100 0.0000 BFGS: 31 14:27:03 -32.263100 0.0000 Minimization converged after 31 steps. Maximum force component: 1.507329038136745e-31 eV/Angstrom Maximum stress component: 2.0403834349167224e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.50000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.50000000e-01 2.30985278e-34] [5.00000000e-01 7.50000000e-01 7.13954497e-34] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[4.585839743845163, -3.8766367996322746e-32, 1.3922005426499038e-32], [-1.6259806348181897e-32, 4.585839743845163, 2.0524518961566257e-18], [-1.787673497349606e-32, 2.0524518961566045e-18, 4.585839743845163]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-9.42080649e-32 1.88416130e-32 3.76832260e-32] [-2.67223449e-64 7.53664519e-32 3.37312304e-50] [-1.46898514e-64 1.68656152e-50 3.76832260e-32] [-6.81345412e-64 1.50732904e-31 3.76832260e-32] [ 1.88416130e-32 -1.59277459e-64 5.72006552e-65] [ 3.76832260e-32 6.74624609e-50 1.50732904e-31]] stress = [2.04038343e-12 2.04038343e-12 2.04038343e-12 3.40959692e-29 2.93057416e-34 2.12380967e-51] energy per atom = -4.032452216200195 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0