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: MEAM_LAMMPS_LeeBaskesKim_2001_Cr__MO_134550636109_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 01:07:06 -33.556335 0.194306 BFGS: 1 01:07:06 -33.557888 0.178508 BFGS: 2 01:07:06 -33.566422 0.004164 BFGS: 3 01:07:06 -33.566427 0.000092 BFGS: 4 01:07:06 -33.566427 0.000000 BFGS: 5 01:07:06 -33.566427 0.000000 Minimization converged after 5 steps. Maximum force component: 5.666204713502704e-32 eV/Angstrom Maximum stress component: 4.714421724224012e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr'] basis = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0.25 0. 0.5 ] [0.75 0. 0.5 ] [0.5 0.25 0. ] [0.5 0.75 0. ] [0. 0.5 0.25] [0. 0.5 0.75]] cellpar = Cell([[4.596971395896144, 4.915550017460441e-33, -1.9007166919332734e-33], [-3.57542686375308e-33, 4.596971395896144, -4.7652790411521666e-20], [-8.952996768115036e-33, -4.765279041151229e-20, 4.596971395896144]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.13160760e-33 -3.77746981e-32 3.91577327e-52] [-9.56047395e-65 2.83310236e-32 3.77746981e-32] [ 1.88873490e-32 1.95788663e-52 -1.88873490e-32] [ 5.66620471e-32 4.72183726e-33 -5.66620471e-32] [-5.66620471e-32 4.89471659e-53 -4.72183726e-33] [-4.72183726e-32 3.77746981e-32 -3.91577327e-52]] stress = [-4.71442172e-14 -4.71442172e-14 -4.71442172e-14 -1.00189581e-29 -2.43033205e-34 -2.90672266e-50] energy per atom = -4.195803402798378 =============================================== ==== 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 01:07:25 -22.596917 3.421433 BFGS: 1 01:07:25 -23.100089 3.440861 BFGS: 2 01:07:25 -23.617420 3.456060 BFGS: 3 01:07:25 -24.136648 3.466085 BFGS: 4 01:07:25 -24.656963 3.470456 BFGS: 5 01:07:26 -25.177477 3.468663 BFGS: 6 01:07:26 -25.697226 3.460162 BFGS: 7 01:07:26 -26.215161 3.444374 BFGS: 8 01:07:26 -26.730143 3.420683 BFGS: 9 01:07:26 -27.240938 3.388431 BFGS: 10 01:07:26 -27.746210 3.346921 BFGS: 11 01:07:26 -28.244514 3.295410 BFGS: 12 01:07:26 -28.734293 3.233109 BFGS: 13 01:07:26 -29.213865 3.159179 BFGS: 14 01:07:27 -29.681421 3.072729 BFGS: 15 01:07:27 -30.135011 2.972813 BFGS: 16 01:07:27 -30.572541 2.858426 BFGS: 17 01:07:27 -30.991762 2.728502 BFGS: 18 01:07:27 -31.390259 2.581909 BFGS: 19 01:07:27 -31.765441 2.417446 BFGS: 20 01:07:27 -32.114535 2.233841 BFGS: 21 01:07:27 -32.434569 2.029743 BFGS: 22 01:07:28 -32.722362 1.803723 BFGS: 23 01:07:28 -32.974514 1.554263 BFGS: 24 01:07:28 -33.187389 1.279757 BFGS: 25 01:07:28 -33.357104 0.978504 BFGS: 26 01:07:28 -33.479513 0.648701 BFGS: 27 01:07:28 -33.550191 0.288441 BFGS: 28 01:07:28 -33.566326 0.023310 BFGS: 29 01:07:28 -33.566427 0.000744 BFGS: 30 01:07:29 -33.566427 0.000002 BFGS: 31 01:07:29 -33.566427 0.000000 Minimization converged after 31 steps. Maximum force component: 3.777469808991596e-32 eV/Angstrom Maximum stress component: 9.801818015907971e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr', 'Cr'] basis = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0.25 0. 0.5 ] [0.75 0. 0.5 ] [0.5 0.25 0. ] [0.5 0.75 0. ] [0. 0.5 0.25] [0. 0.5 0.75]] cellpar = Cell([[4.596971395883723, -5.804840016208847e-32, 1.2484087767989342e-32], [-7.45445009127427e-32, 4.596971395883723, 5.5576155603452474e-18], [3.342434379861113e-33, 5.55761556034526e-18, 4.596971395883723]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.59701049e-32 -1.88873490e-32 -3.77746981e-32] [-2.78811515e-64 1.88873490e-32 3.77746981e-32] [-3.77746981e-32 -4.56686004e-50 -3.77746981e-32] [ 3.77746981e-32 -4.72183726e-33 3.77746981e-32] [-3.77746981e-32 -3.77746981e-32 4.72183726e-33] [ 3.77746981e-32 3.77746981e-32 4.56686004e-50]] stress = [-9.80181802e-12 -9.80181802e-12 -9.80181802e-12 4.34711784e-28 -8.50616219e-35 2.06976068e-51] energy per atom = -4.195803402798375 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0