element(s): ['N'] AFLOW prototype label: A_hR16_167_cf Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['10.142266', '1.350768', '0.040610934', '0.22669274', '0.058986122', '0.54148134'] Parameter values for parameter set 1: ['9.8145673', '1.3690471', '0.95856322', '0.93964842', '0.77302193', '0.45675368'] model name: MEAM_LAMMPS_LeeLeeKim_2006_FeN__MO_432861766738_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['N', 'N'] representative atom coordinates = [[0. 0. 0.04061093] [0.95097267 0.73423873 0.27572007]] spacegroup = 167 cell = [[10.1423, 0, 0], [-5.07115, 8.7834894528029, 0], [0, 0, 13.6998]] ========================================= Step Time Energy fmax BFGS: 0 21:02:18 -226.414255 5.821214 BFGS: 1 21:02:18 -216.224488 33.436062 BFGS: 2 21:02:18 -229.634472 9.888324 BFGS: 3 21:02:18 -226.313630 16.202403 BFGS: 4 21:02:18 -232.905973 5.321405 BFGS: 5 21:02:18 -233.172925 5.920989 BFGS: 6 21:02:18 -234.059269 2.486190 BFGS: 7 21:02:18 -234.221855 0.855395 BFGS: 8 21:02:18 -234.239977 0.044451 BFGS: 9 21:02:18 -234.240000 0.000326 BFGS: 10 21:02:18 -234.240000 0.000002 BFGS: 11 21:02:18 -234.240000 0.000000 Minimization converged after 11 steps. Maximum force component: 4.567901908577219e-09 eV/Angstrom Maximum stress component: 1.900005264916739e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[0.00000000e+00 0.00000000e+00 3.99286589e-02] [1.00000000e+00 0.00000000e+00 4.60071341e-01] [6.66666667e-01 3.33333333e-01 3.73261992e-01] [6.66666667e-01 3.33333333e-01 7.93404674e-01] [3.33333333e-01 6.66666667e-01 7.06595326e-01] [3.33333333e-01 6.66666667e-01 1.26738008e-01] [0.00000000e+00 1.01119085e-16 9.60071341e-01] [3.88342398e-17 1.01119085e-16 5.39928659e-01] [6.66666667e-01 3.33333333e-01 2.93404674e-01] [6.66666667e-01 3.33333333e-01 8.73261992e-01] [3.33333333e-01 6.66666667e-01 6.26738008e-01] [3.33333333e-01 6.66666667e-01 2.06595326e-01] [9.51967706e-01 7.28813933e-01 2.75512288e-01] [2.71186067e-01 2.23153773e-01 2.75512288e-01] [7.76846227e-01 4.80322944e-02 2.75512288e-01] [7.28813933e-01 9.51967706e-01 2.24487712e-01] [2.23153773e-01 2.71186067e-01 2.24487712e-01] [4.80322944e-02 7.76846227e-01 2.24487712e-01] [6.18634372e-01 6.21472663e-02 6.08845622e-01] [9.37852734e-01 5.56487106e-01 6.08845622e-01] [4.43512894e-01 3.81365628e-01 6.08845622e-01] [3.95480600e-01 2.85301039e-01 5.57821045e-01] [8.89820439e-01 6.04519400e-01 5.57821045e-01] [7.14698961e-01 1.10179561e-01 5.57821045e-01] [2.85301039e-01 3.95480600e-01 9.42178955e-01] [6.04519400e-01 8.89820439e-01 9.42178955e-01] [1.10179561e-01 7.14698961e-01 9.42178955e-01] [6.21472663e-02 6.18634372e-01 8.91154378e-01] [5.56487106e-01 9.37852734e-01 8.91154378e-01] [3.81365628e-01 4.43512894e-01 8.91154378e-01] [4.80322944e-02 2.71186067e-01 7.24487712e-01] [7.28813933e-01 7.76846227e-01 7.24487712e-01] [2.23153773e-01 9.51967706e-01 7.24487712e-01] [2.71186067e-01 4.80322944e-02 7.75512288e-01] [7.76846227e-01 7.28813933e-01 7.75512288e-01] [9.51967706e-01 2.23153773e-01 7.75512288e-01] [7.14698961e-01 6.04519400e-01 5.78210451e-02] [3.95480600e-01 1.10179561e-01 5.78210451e-02] [8.89820439e-01 2.85301039e-01 5.78210451e-02] [9.37852734e-01 3.81365628e-01 1.08845622e-01] [4.43512894e-01 6.21472663e-02 1.08845622e-01] [6.18634372e-01 5.56487106e-01 1.08845622e-01] [3.81365628e-01 9.37852734e-01 3.91154378e-01] [6.21472663e-02 4.43512894e-01 3.91154378e-01] [5.56487106e-01 6.18634372e-01 3.91154378e-01] [6.04519400e-01 7.14698961e-01 4.42178955e-01] [1.10179561e-01 3.95480600e-01 4.42178955e-01] [2.85301039e-01 8.89820439e-01 4.42178955e-01]] cellpar = Cell([[10.17107246170051, -1.266849696818811e-17, 2.2909437208851614e-33], [-5.085536230850255, 8.808407135564972, 3.621309377449605e-33], [3.081837649321488e-33, 5.502507728979938e-31, 13.774566917757646]]) forces = [[ 1.02763059e-40 -1.82473363e-40 -4.56790191e-09] [ 1.02199453e-42 2.27413610e-40 4.56790191e-09] [ 1.54655586e-40 -1.82473363e-40 -4.56790191e-09] [-2.73567312e-41 2.72353857e-40 4.56790191e-09] [ 1.02763059e-40 -1.82473363e-40 -4.56790191e-09] [-9.46548521e-41 3.17294103e-40 4.56790191e-09] [-1.02763059e-40 1.82473363e-40 4.56790191e-09] [-1.02199453e-42 -2.27413610e-40 -4.56790191e-09] [-1.54655586e-40 1.82473363e-40 4.56790191e-09] [ 2.73567312e-41 -2.72353857e-40 -4.56790191e-09] [-1.02763059e-40 1.82473363e-40 4.56790191e-09] [ 9.46548521e-41 -3.17294103e-40 -4.56790191e-09] [-5.52229779e-10 -3.18830012e-10 5.29646351e-10] [ 5.52229779e-10 -3.18830012e-10 5.29646351e-10] [-8.03982309e-26 6.37660023e-10 5.29646351e-10] [ 8.03982309e-26 -6.37660023e-10 -5.29646351e-10] [-5.52229779e-10 3.18830012e-10 -5.29646351e-10] [ 5.52229779e-10 3.18830012e-10 -5.29646351e-10] [-5.52229779e-10 -3.18830012e-10 5.29646351e-10] [ 5.52229779e-10 -3.18830012e-10 5.29646351e-10] [-1.32097019e-25 6.37660023e-10 5.29646351e-10] [ 1.32097019e-25 -6.37660023e-10 -5.29646351e-10] [-5.52229779e-10 3.18830012e-10 -5.29646351e-10] [ 5.52229779e-10 3.18830012e-10 -5.29646351e-10] [-5.52229779e-10 -3.18830012e-10 5.29646351e-10] [ 5.52229779e-10 -3.18830012e-10 5.29646351e-10] [-1.46692157e-26 6.37660023e-10 5.29646351e-10] [ 1.46692157e-26 -6.37660023e-10 -5.29646351e-10] [-5.52229779e-10 3.18830012e-10 -5.29646351e-10] [ 5.52229779e-10 3.18830012e-10 -5.29646351e-10] [ 5.52229779e-10 3.18830012e-10 -5.29646351e-10] [-5.52229779e-10 3.18830012e-10 -5.29646351e-10] [ 1.32097019e-25 -6.37660023e-10 -5.29646351e-10] [-1.32097019e-25 6.37660023e-10 5.29646351e-10] [ 5.52229779e-10 -3.18830012e-10 5.29646351e-10] [-5.52229779e-10 -3.18830012e-10 5.29646351e-10] [ 5.52229779e-10 3.18830012e-10 -5.29646351e-10] [-5.52229779e-10 3.18830012e-10 -5.29646351e-10] [-8.96911871e-27 -6.37660023e-10 -5.29646351e-10] [ 8.96911871e-27 6.37660023e-10 5.29646351e-10] [ 5.52229779e-10 -3.18830012e-10 5.29646351e-10] [-5.52229779e-10 -3.18830012e-10 5.29646351e-10] [ 5.52229779e-10 3.18830012e-10 -5.29646351e-10] [-5.52229779e-10 3.18830012e-10 -5.29646351e-10] [ 6.63680040e-26 -6.37660023e-10 -5.29646351e-10] [-6.63680040e-26 6.37660023e-10 5.29646351e-10] [ 5.52229779e-10 -3.18830012e-10 5.29646351e-10] [-5.52229779e-10 -3.18830012e-10 5.29646351e-10]] stress = [-3.93505065e-12 -3.93505065e-12 1.90000526e-11 2.44050860e-42 7.91126388e-43 7.44890189e-28] energy per atom = -4.880000003009588 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['N', 'N'] representative atom coordinates = [[0. 0. 0.95856322] [0.73361234 0.95011941 0.72314134]] spacegroup = 167 cell = [[9.8146, 0, 0], [-4.9073, 8.4996929279828, 0], [0, 0, 13.4366]] ========================================= Step Time Energy fmax BFGS: 0 21:02:20 -214.011272 5.302169 BFGS: 1 21:02:20 -205.225451 28.587721 BFGS: 2 21:02:20 -217.389895 4.311339 BFGS: 3 21:02:20 -216.928664 11.454245 BFGS: 4 21:02:20 -219.365216 9.014176 BFGS: 5 21:02:20 -222.683694 5.114608 BFGS: 6 21:02:20 -223.154289 2.007087 BFGS: 7 21:02:20 -223.287981 1.121411 BFGS: 8 21:02:20 -223.438994 1.752184 BFGS: 9 21:02:20 -223.546540 2.820073 BFGS: 10 21:02:20 -223.763860 2.425414 BFGS: 11 21:02:20 -223.952853 2.250714 BFGS: 12 21:02:20 -224.133525 2.192868 BFGS: 13 21:02:20 -224.309984 2.158805 BFGS: 14 21:02:20 -224.483527 2.133168 BFGS: 15 21:02:20 -224.654696 2.112601 BFGS: 16 21:02:20 -224.823750 2.095035 BFGS: 17 21:02:20 -224.990833 2.079162 BFGS: 18 21:02:20 -225.156023 2.064146 BFGS: 19 21:02:20 -225.318998 2.049452 BFGS: 20 21:02:20 -225.479825 2.034661 BFGS: 21 21:02:20 -225.638562 2.019427 BFGS: 22 21:02:20 -225.795263 2.003429 BFGS: 23 21:02:20 -225.949977 1.985690 BFGS: 24 21:02:20 -226.105097 1.915749 BFGS: 25 21:02:20 -226.276872 1.927022 BFGS: 26 21:02:21 -226.503431 2.076143 BFGS: 27 21:02:21 -226.847021 2.554150 BFGS: 28 21:02:21 -227.479173 3.804652 BFGS: 29 21:02:21 -228.810051 6.486463 BFGS: 30 21:02:21 -230.896340 7.948132 BFGS: 31 21:02:21 -231.076723 13.917300 BFGS: 32 21:02:21 -232.337791 7.342116 BFGS: 33 21:02:21 -233.352568 4.373502 BFGS: 34 21:02:21 -233.931276 2.715973 BFGS: 35 21:02:21 -234.215751 1.302878 BFGS: 36 21:02:21 -234.239142 0.150592 BFGS: 37 21:02:21 -234.239958 0.033796 BFGS: 38 21:02:21 -234.239995 0.017435 BFGS: 39 21:02:21 -234.240000 0.001573 BFGS: 40 21:02:21 -234.240000 0.000087 BFGS: 41 21:02:21 -234.240000 0.000001 BFGS: 42 21:02:21 -234.240000 0.000000 BFGS: 43 21:02:21 -234.240000 0.000000 Minimization converged after 43 steps. Maximum force component: 4.714400721657816e-10 eV/Angstrom Maximum stress component: 1.294093012407017e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[4.32995099e-18 8.65990197e-18 9.60327426e-01] [4.04180308e-17 9.58354518e-17 5.39672574e-01] [6.66666667e-01 3.33333333e-01 2.93660760e-01] [6.66666667e-01 3.33333333e-01 8.73005907e-01] [3.33333333e-01 6.66666667e-01 6.26994093e-01] [3.33333333e-01 6.66666667e-01 2.06339240e-01] [1.79897864e-16 3.04826159e-16 3.96725737e-02] [1.43809785e-16 2.17650610e-16 4.60327426e-01] [6.66666667e-01 3.33333333e-01 3.73005907e-01] [6.66666667e-01 3.33333333e-01 7.93660760e-01] [3.33333333e-01 6.66666667e-01 7.06339240e-01] [3.33333333e-01 6.66666667e-01 1.26994093e-01] [7.30579204e-01 9.50918984e-01 7.25318299e-01] [4.90810164e-02 7.79660220e-01 7.25318299e-01] [2.20339780e-01 2.69420796e-01 7.25318299e-01] [9.50918984e-01 7.30579204e-01 7.74681701e-01] [7.79660220e-01 4.90810164e-02 7.74681701e-01] [2.69420796e-01 2.20339780e-01 7.74681701e-01] [3.97245870e-01 2.84252317e-01 5.86516320e-02] [7.15747683e-01 1.12993553e-01 5.86516320e-02] [8.87006447e-01 6.02754130e-01 5.86516320e-02] [6.17585650e-01 6.39125369e-02 1.08015035e-01] [4.46326887e-01 3.82414350e-01 1.08015035e-01] [9.36087463e-01 5.53673113e-01 1.08015035e-01] [6.39125369e-02 6.17585650e-01 3.91984965e-01] [3.82414350e-01 4.46326887e-01 3.91984965e-01] [5.53673113e-01 9.36087463e-01 3.91984965e-01] [2.84252317e-01 3.97245870e-01 4.41348368e-01] [1.12993553e-01 7.15747683e-01 4.41348368e-01] [6.02754130e-01 8.87006447e-01 4.41348368e-01] [2.69420796e-01 4.90810164e-02 2.74681701e-01] [9.50918984e-01 2.20339780e-01 2.74681701e-01] [7.79660220e-01 7.30579204e-01 2.74681701e-01] [4.90810164e-02 2.69420796e-01 2.25318299e-01] [2.20339780e-01 9.50918984e-01 2.25318299e-01] [7.30579204e-01 7.79660220e-01 2.25318299e-01] [9.36087463e-01 3.82414350e-01 6.08015035e-01] [6.17585650e-01 5.53673113e-01 6.08015035e-01] [4.46326887e-01 6.39125369e-02 6.08015035e-01] [7.15747683e-01 6.02754130e-01 5.58651632e-01] [8.87006447e-01 2.84252317e-01 5.58651632e-01] [3.97245870e-01 1.12993553e-01 5.58651632e-01] [6.02754130e-01 7.15747683e-01 9.41348368e-01] [2.84252317e-01 8.87006447e-01 9.41348368e-01] [1.12993553e-01 3.97245870e-01 9.41348368e-01] [3.82414350e-01 9.36087463e-01 8.91984965e-01] [5.53673113e-01 6.17585650e-01 8.91984965e-01] [6.39125369e-02 4.46326887e-01 8.91984965e-01]] cellpar = Cell([[10.13048589340504, -3.2052988809700702e-18, -3.370592618430505e-17], [-5.0652429467025195, 8.77325813636866, -5.1616656766666353e-17], [8.706179686124159e-16, 1.725285845205694e-15, 13.863481332423207]]) forces = [[-2.96061421e-26 -5.86698870e-26 -4.71440072e-10] [ 2.96061421e-26 5.86698870e-26 4.71440072e-10] [-2.96061421e-26 -5.86698870e-26 -4.71440072e-10] [ 2.96061421e-26 5.86698870e-26 4.71440072e-10] [-2.96061421e-26 -5.86698870e-26 -4.71440072e-10] [ 2.96061421e-26 5.86698870e-26 4.71440072e-10] [ 2.96061421e-26 5.86698870e-26 4.71440072e-10] [-2.96061421e-26 -5.86698870e-26 -4.71440072e-10] [ 2.96061421e-26 5.86698870e-26 4.71440072e-10] [-2.96061421e-26 -5.86698870e-26 -4.71440072e-10] [ 2.96061421e-26 5.86698870e-26 4.71440072e-10] [-2.96061421e-26 -5.86698870e-26 -4.71440072e-10] [ 3.79524302e-26 2.05722606e-10 1.63476541e-10] [-1.78161003e-10 -1.02861303e-10 1.63476541e-10] [ 1.78161003e-10 -1.02861303e-10 1.63476541e-10] [ 1.78161003e-10 1.02861303e-10 -1.63476541e-10] [-3.79524302e-26 -2.05722606e-10 -1.63476541e-10] [-1.78161003e-10 1.02861303e-10 -1.63476541e-10] [-3.95957523e-26 2.05722606e-10 1.63476541e-10] [-1.78161003e-10 -1.02861303e-10 1.63476541e-10] [ 1.78161003e-10 -1.02861303e-10 1.63476541e-10] [ 1.78161003e-10 1.02861303e-10 -1.63476541e-10] [ 3.95957523e-26 -2.05722606e-10 -1.63476541e-10] [-1.78161003e-10 1.02861303e-10 -1.63476541e-10] [ 2.62032454e-27 2.05722606e-10 1.63476541e-10] [-1.78161003e-10 -1.02861303e-10 1.63476541e-10] [ 1.78161003e-10 -1.02861303e-10 1.63476541e-10] [ 1.78161003e-10 1.02861303e-10 -1.63476541e-10] [-2.62032454e-27 -2.05722606e-10 -1.63476541e-10] [-1.78161003e-10 1.02861303e-10 -1.63476541e-10] [ 1.37463581e-26 -2.05722606e-10 -1.63476541e-10] [ 1.78161003e-10 1.02861303e-10 -1.63476541e-10] [-1.78161003e-10 1.02861303e-10 -1.63476541e-10] [-1.78161003e-10 -1.02861303e-10 1.63476541e-10] [-1.37463581e-26 2.05722606e-10 1.63476541e-10] [ 1.78161003e-10 -1.02861303e-10 1.63476541e-10] [-3.79524302e-26 -2.05722606e-10 -1.63476541e-10] [ 1.78161003e-10 1.02861303e-10 -1.63476541e-10] [-1.78161003e-10 1.02861303e-10 -1.63476541e-10] [-1.78161003e-10 -1.02861303e-10 1.63476541e-10] [ 3.79524302e-26 2.05722606e-10 1.63476541e-10] [ 1.78161003e-10 -1.02861303e-10 1.63476541e-10] [ 3.95957523e-26 -2.05722606e-10 -1.63476541e-10] [ 1.78161003e-10 1.02861303e-10 -1.63476541e-10] [-1.78161003e-10 1.02861303e-10 -1.63476541e-10] [-1.78161003e-10 -1.02861303e-10 1.63476541e-10] [-3.95957523e-26 2.05722606e-10 1.63476541e-10] [ 1.78161003e-10 -1.02861303e-10 1.63476541e-10]] stress = [ 1.29409301e-12 1.29409301e-12 -8.90926949e-13 -5.76829661e-29 -4.59853646e-29 -3.15780972e-28] energy per atom = -4.880000003009588 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0