element(s): ['Na'] AFLOW prototype label: A_hR3_166_ac Parameter names: ['a', 'c/a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.6721039', '7.3193751', '0.22222213'] model name: Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Na__MO_707981543254_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['Na', 'Na'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.22222213]] spacegroup = 166 cell = [[3.6721, 0, 0], [-1.83605, 3.1801318852368, 0], [0, 0, 26.8775]] ========================================= Step Time Energy fmax BFGS: 0 15:59:31 -8.645961 0.3953 BFGS: 1 15:59:31 -8.652324 0.3907 BFGS: 2 15:59:31 -8.705385 0.3503 BFGS: 3 15:59:31 -8.754929 0.3296 BFGS: 4 15:59:31 -8.799792 0.2918 BFGS: 5 15:59:31 -8.840162 0.2667 BFGS: 6 15:59:31 -8.875971 0.2316 BFGS: 7 15:59:31 -8.907080 0.2044 BFGS: 8 15:59:31 -8.933855 0.1719 BFGS: 9 15:59:31 -8.956034 0.1409 BFGS: 10 15:59:31 -8.973816 0.1111 BFGS: 11 15:59:31 -8.987392 0.0827 BFGS: 12 15:59:31 -8.997285 0.0632 BFGS: 13 15:59:31 -9.003464 0.0368 BFGS: 14 15:59:31 -9.005961 0.0117 BFGS: 15 15:59:31 -9.006035 0.0068 BFGS: 16 15:59:31 -9.006036 0.0066 BFGS: 17 15:59:31 -9.006046 0.0053 BFGS: 18 15:59:31 -9.006061 0.0047 BFGS: 19 15:59:31 -9.006094 0.0047 BFGS: 20 15:59:31 -9.006130 0.0033 BFGS: 21 15:59:31 -9.006152 0.0013 BFGS: 22 15:59:31 -9.006156 0.0004 BFGS: 23 15:59:31 -9.006156 0.0002 BFGS: 24 15:59:31 -9.006156 0.0002 BFGS: 25 15:59:31 -9.006156 0.0002 BFGS: 26 15:59:31 -9.006156 0.0001 BFGS: 27 15:59:31 -9.006156 0.0001 BFGS: 28 15:59:31 -9.006156 0.0000 BFGS: 29 15:59:31 -9.006156 0.0000 BFGS: 30 15:59:31 -9.006156 0.0000 BFGS: 31 15:59:31 -9.006156 0.0000 BFGS: 32 15:59:31 -9.006156 0.0000 Minimization converged after 32 steps. Maximum force component: 9.486025615787218e-10 eV/Angstrom Maximum stress component: 4.942502187662276e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na'] basis = [[0.00000000e+00 1.59054473e-32 0.00000000e+00] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [1.34373315e-17 3.62220459e-33 2.22265126e-01] [0.00000000e+00 2.89776367e-32 7.77734874e-01] [6.66666667e-01 3.33333333e-01 5.55598459e-01] [6.66666667e-01 3.33333333e-01 1.11068208e-01] [3.33333333e-01 6.66666667e-01 8.88931792e-01] [3.33333333e-01 6.66666667e-01 4.44401541e-01]] cellpar = Cell([[3.929315048510507, -8.199729066177322e-17, 4.578759249907439e-16], [-1.964657524255253, 3.4028866514825817, -2.5539361766673106e-16], [3.1032533058098966e-15, -2.2852086735895567e-16, 28.937032575676405]]) forces = [[ 3.36337134e-34 5.82553004e-34 1.98153591e-32] [ 2.10210709e-34 5.82553004e-34 9.90767956e-32] [ 3.36337134e-34 5.82553004e-34 1.98153591e-32] [-1.01729648e-25 7.49128435e-27 -9.48602562e-10] [ 1.01729642e-25 -7.49128347e-27 9.48602562e-10] [-1.01729648e-25 7.49128464e-27 -9.48602562e-10] [ 1.01729641e-25 -7.49128114e-27 9.48602562e-10] [-1.01729639e-25 7.49128172e-27 -9.48602562e-10] [ 1.01729642e-25 -7.49128056e-27 9.48602562e-10]] stress = [-2.56003819e-11 -2.56003819e-11 4.94250219e-11 1.82082988e-28 -3.01398208e-27 1.13499216e-25] energy per atom = -1.0006840446955463 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0