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 16:44:53 -33.556335 0.194306 BFGS: 1 16:44:53 -33.557888 0.178508 BFGS: 2 16:44:53 -33.566422 0.004164 BFGS: 3 16:44:53 -33.566427 0.000092 BFGS: 4 16:44:53 -33.566427 0.000000 BFGS: 5 16:44:53 -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, -5.8097453764206816e-33, -8.770411172741294e-33], [-1.787895258662098e-33, 4.596971395896144, -4.765277464468871e-20], [1.9118665716743734e-32, -4.765277464470794e-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 5.66620471e-32 1.88873490e-32] [ 7.12060795e-65 1.88873490e-32 1.88873490e-32] [ 3.77746981e-32 3.91577197e-52 -3.77746981e-32] [-3.77746981e-32 -4.72183726e-33 4.89471497e-53] [-3.77746981e-32 1.88873490e-32 4.72183726e-33] [ 2.83310236e-32 -5.66620471e-32 5.87365796e-52]] stress = [-4.71442172e-14 -4.71442172e-14 -4.71442172e-14 2.19304368e-30 -2.43033205e-34 6.26293434e-51] 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 16:44:55 -22.596917 3.421433 BFGS: 1 16:44:55 -23.100089 3.440861 BFGS: 2 16:44:55 -23.617420 3.456060 BFGS: 3 16:44:55 -24.136648 3.466085 BFGS: 4 16:44:55 -24.656963 3.470456 BFGS: 5 16:44:55 -25.177477 3.468663 BFGS: 6 16:44:55 -25.697226 3.460162 BFGS: 7 16:44:55 -26.215161 3.444374 BFGS: 8 16:44:55 -26.730143 3.420683 BFGS: 9 16:44:55 -27.240938 3.388431 BFGS: 10 16:44:55 -27.746210 3.346921 BFGS: 11 16:44:55 -28.244514 3.295410 BFGS: 12 16:44:55 -28.734293 3.233109 BFGS: 13 16:44:55 -29.213865 3.159179 BFGS: 14 16:44:55 -29.681421 3.072729 BFGS: 15 16:44:55 -30.135011 2.972813 BFGS: 16 16:44:55 -30.572541 2.858426 BFGS: 17 16:44:55 -30.991762 2.728502 BFGS: 18 16:44:55 -31.390259 2.581909 BFGS: 19 16:44:55 -31.765441 2.417446 BFGS: 20 16:44:55 -32.114535 2.233841 BFGS: 21 16:44:55 -32.434569 2.029743 BFGS: 22 16:44:55 -32.722362 1.803723 BFGS: 23 16:44:55 -32.974514 1.554263 BFGS: 24 16:44:55 -33.187389 1.279757 BFGS: 25 16:44:55 -33.357104 0.978504 BFGS: 26 16:44:55 -33.479513 0.648701 BFGS: 27 16:44:55 -33.550191 0.288441 BFGS: 28 16:44:55 -33.566326 0.023310 BFGS: 29 16:44:55 -33.566427 0.000744 BFGS: 30 16:44:55 -33.566427 0.000002 BFGS: 31 16:44:55 -33.566427 0.000000 Minimization converged after 31 steps. Maximum force component: 9.915858248602942e-32 eV/Angstrom Maximum stress component: 9.800609341229964e-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 0.00000000e+00] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [5.95583804e-36 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[4.596971395883725, 1.3651865066336288e-32, -3.539730488264192e-33], [-3.2017596328883217e-32, 4.596971395883725, 6.109167724044127e-17], [1.8927664696014255e-33, 6.109167724044124e-17, 4.596971395883725]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.88873490e-32 9.44367452e-33 -1.88873490e-32] [ 1.88873490e-32 5.60907429e-65 -1.45435156e-65] [-3.77746981e-32 -1.12181486e-64 2.90870312e-65] [ 6.82856136e-64 -9.91585825e-32 -1.88873490e-32] [-9.44367452e-33 -3.77746981e-32 9.44367452e-33] [-1.88873490e-32 -1.25502177e-48 -9.44367452e-32]] stress = [-9.80060934e-12 -9.80060934e-12 -9.80060934e-12 1.60965202e-28 1.94426564e-34 -3.65378969e-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