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_BonnyCastinBullens_2013_FeCrW__SM_699257350704_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 10:53:16 -32.261122 0.085588 BFGS: 1 10:53:18 -32.261424 0.078765 BFGS: 2 10:53:20 -32.263100 0.000626 BFGS: 3 10:53:21 -32.263100 0.000005 BFGS: 4 10:53:23 -32.263100 0.000000 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 10:53:54 -18.584447 4.014833 BFGS: 1 10:53:55 -19.195241 4.128542 BFGS: 2 10:53:57 -19.822844 4.238812 BFGS: 3 10:53:58 -20.465988 4.332137 BFGS: 4 10:54:00 -21.121190 4.399554 BFGS: 5 10:54:01 -21.784554 4.440956 BFGS: 6 10:54:03 -22.452170 4.456223 BFGS: 7 10:54:04 -23.120304 4.449332 BFGS: 8 10:54:06 -23.786097 4.424988 BFGS: 9 10:54:07 -24.446920 4.383031 BFGS: 10 10:54:09 -25.100111 4.323084 BFGS: 11 10:54:10 -25.742896 4.244196 BFGS: 12 10:54:12 -26.372407 4.146055 BFGS: 13 10:54:14 -26.985737 4.028395 BFGS: 14 10:54:15 -27.579935 3.890918 BFGS: 15 10:54:17 -28.152005 3.733291 BFGS: 16 10:54:18 -28.698896 3.555141 BFGS: 17 10:54:20 -29.217500 3.356048 BFGS: 18 10:54:21 -29.704640 3.135531 BFGS: 19 10:54:23 -30.157062 2.893069 BFGS: 20 10:54:24 -30.571481 2.629820 BFGS: 21 10:54:26 -30.945412 2.353965 BFGS: 22 10:54:27 -31.277066 2.066017 BFGS: 23 10:54:29 -31.564572 1.765168 BFGS: 24 10:54:30 -31.805940 1.450816 BFGS: 25 10:54:32 -31.999097 1.122105 BFGS: 26 10:54:33 -32.141741 0.776363 BFGS: 27 10:54:35 -32.230885 0.408355 BFGS: 28 10:54:36 -32.263051 0.016405 BFGS: 29 10:54:38 -32.263100 0.000545 BFGS: 30 10:54:39 -32.263100 0.000001 BFGS: 31 10:54:41 -32.263100 0.000000 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 ===============================================