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 17:43:46 -32.261122 0.085588 BFGS: 1 17:43:47 -32.261424 0.078765 BFGS: 2 17:43:47 -32.263100 0.000626 BFGS: 3 17:43:48 -32.263100 0.000005 BFGS: 4 17:43:48 -32.263100 0.000000 Minimization converged after 4 steps. Maximum force component: 3.7683225953162615e-32 eV/Angstrom Maximum stress component: 2.2830001381112243e-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 3.28104088e-37] [1.49204465e-49 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[4.585839743814008, 1.4335286826889577e-32, 2.478799593779022e-33], [8.287594075404966e-33, 4.585839743814008, -1.441601438406089e-20], [-8.839316794850774e-34, -1.441601438406492e-20, 4.585839743814008]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 9.42080649e-33 -3.76832260e-32 3.76832260e-32] [ 2.35520162e-33 -3.76832260e-32 3.76832260e-32] [ 3.76832260e-32 1.17760081e-33 3.76832260e-32] [ 1.88416130e-32 2.35520162e-33 -3.76832260e-32] [-3.76832260e-32 1.88416130e-32 2.35520162e-33] [-3.76832260e-32 3.76832260e-32 1.12388756e-33]] stress = [-2.28300014e-11 -2.28300014e-11 -2.28300014e-11 2.88733958e-28 1.22107257e-34 -2.30013939e-51] energy per atom = -4.032452216200194 =============================================== ==== 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 17:43:57 -18.584447 4.014833 BFGS: 1 17:43:57 -19.195241 4.128542 BFGS: 2 17:43:58 -19.822844 4.238812 BFGS: 3 17:43:59 -20.465988 4.332137 BFGS: 4 17:43:59 -21.121190 4.399554 BFGS: 5 17:44:00 -21.784554 4.440956 BFGS: 6 17:44:01 -22.452170 4.456223 BFGS: 7 17:44:01 -23.120304 4.449332 BFGS: 8 17:44:02 -23.786097 4.424988 BFGS: 9 17:44:03 -24.446920 4.383031 BFGS: 10 17:44:03 -25.100111 4.323084 BFGS: 11 17:44:04 -25.742896 4.244196 BFGS: 12 17:44:04 -26.372407 4.146055 BFGS: 13 17:44:05 -26.985737 4.028395 BFGS: 14 17:44:06 -27.579935 3.890918 BFGS: 15 17:44:06 -28.152005 3.733291 BFGS: 16 17:44:07 -28.698896 3.555141 BFGS: 17 17:44:07 -29.217500 3.356048 BFGS: 18 17:44:08 -29.704640 3.135531 BFGS: 19 17:44:08 -30.157062 2.893069 BFGS: 20 17:44:09 -30.571481 2.629820 BFGS: 21 17:44:09 -30.945412 2.353965 BFGS: 22 17:44:09 -31.277066 2.066017 BFGS: 23 17:44:10 -31.564572 1.765168 BFGS: 24 17:44:10 -31.805940 1.450816 BFGS: 25 17:44:10 -31.999097 1.122105 BFGS: 26 17:44:11 -32.141741 0.776363 BFGS: 27 17:44:11 -32.230885 0.408355 BFGS: 28 17:44:12 -32.263051 0.016405 BFGS: 29 17:44:12 -32.263100 0.000545 BFGS: 30 17:44:12 -32.263100 0.000001 BFGS: 31 17:44:13 -32.263100 0.000000 Minimization converged after 31 steps. Maximum force component: 3.768322595341863e-31 eV/Angstrom Maximum stress component: 2.0403141628051168e-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 3.35978587e-34 5.00000000e-01] [7.50000000e-01 6.71957173e-34 5.00000000e-01] [5.00000000e-01 2.50000000e-01 8.39946466e-35] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [1.17549435e-37 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[4.585839743845163, -1.6948797992124426e-32, 4.127557724991412e-33], [-2.0862921084213887e-32, 4.585839743845163, 1.2651278469481559e-17], [-3.364628757084708e-33, 1.2651278469481554e-17, 4.585839743845163]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.76832260e-32 5.19796822e-50 1.88416130e-32] [ 8.57184521e-65 -1.88416130e-32 -5.19796822e-50] [ 1.41312097e-32 3.76832260e-31 1.03959364e-48] [ 4.71040324e-33 -1.88416130e-31 -1.88416130e-32] [-3.62200128e-64 1.88416130e-32 3.76832260e-31] [-1.88416130e-32 -6.23756187e-49 -2.26099356e-31]] stress = [ 2.04031416e-12 2.04031416e-12 2.04031416e-12 -4.21826226e-30 9.99866187e-61 -2.68272086e-60] 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