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 15:06:35 -8.645961 0.395315 BFGS: 1 15:06:35 -8.652324 0.390651 BFGS: 2 15:06:35 -8.705385 0.350334 BFGS: 3 15:06:35 -8.754929 0.329584 BFGS: 4 15:06:35 -8.799792 0.291795 BFGS: 5 15:06:35 -8.840162 0.266750 BFGS: 6 15:06:35 -8.875971 0.231622 BFGS: 7 15:06:35 -8.907080 0.204360 BFGS: 8 15:06:35 -8.933855 0.171907 BFGS: 9 15:06:35 -8.956034 0.140850 BFGS: 10 15:06:35 -8.973816 0.111135 BFGS: 11 15:06:35 -8.987392 0.082709 BFGS: 12 15:06:35 -8.997285 0.063153 BFGS: 13 15:06:35 -9.003464 0.036848 BFGS: 14 15:06:35 -9.005961 0.011711 BFGS: 15 15:06:35 -9.006035 0.006797 BFGS: 16 15:06:35 -9.006036 0.006603 BFGS: 17 15:06:35 -9.006046 0.005307 BFGS: 18 15:06:35 -9.006061 0.004734 BFGS: 19 15:06:35 -9.006094 0.004702 BFGS: 20 15:06:35 -9.006130 0.003300 BFGS: 21 15:06:35 -9.006152 0.001347 BFGS: 22 15:06:35 -9.006156 0.000442 BFGS: 23 15:06:35 -9.006156 0.000190 BFGS: 24 15:06:35 -9.006156 0.000181 BFGS: 25 15:06:35 -9.006156 0.000170 BFGS: 26 15:06:35 -9.006156 0.000122 BFGS: 27 15:06:35 -9.006156 0.000058 BFGS: 28 15:06:35 -9.006156 0.000026 BFGS: 29 15:06:35 -9.006156 0.000006 BFGS: 30 15:06:35 -9.006156 0.000001 BFGS: 31 15:06:35 -9.006156 0.000000 BFGS: 32 15:06:35 -9.006156 0.000000 Minimization converged after 32 steps. Maximum force component: 9.48600768784347e-10 eV/Angstrom Maximum stress component: 4.942502252223886e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na', 'Na'] basis = [[5.43813116e-33 3.95086617e-33 0.00000000e+00] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [1.34373315e-17 0.00000000e+00 2.22265126e-01] [0.00000000e+00 1.44888184e-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([[3.9293150485105075, -7.816511911302462e-17, 4.481430276613071e-16], [-1.9646575242552533, 3.402886651482583, -2.456607203372927e-16], [3.0318453500615337e-15, -1.8729346488534207e-16, 28.937032575676405]]) forces = [[ 5.88589984e-34 5.82553004e-34 3.46768785e-32] [-1.34534854e-33 1.16510601e-33 1.18892155e-31] [ 3.36337134e-34 5.82553004e-34 3.96307183e-32] [-9.93885913e-26 6.13977059e-27 -9.48600769e-10] [ 9.93885901e-26 -6.13977234e-27 9.48600769e-10] [-9.93885921e-26 6.13977001e-27 -9.48600769e-10] [ 9.93885896e-26 -6.13977117e-27 9.48600769e-10] [-9.93885918e-26 6.13977059e-27 -9.48600769e-10] [ 9.93885908e-26 -6.13977234e-27 9.48600769e-10]] stress = [-2.56003472e-11 -2.56003472e-11 4.94250225e-11 -1.10261962e-25 1.88280711e-25 -2.02066565e-27] energy per atom = -1.0006840446955443 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0