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: Tersoff_LAMMPS_NordAlbeErhart_2003_GaN__MO_612061685362_004 ==== 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 15:51:28 -237.832092 0.2363 BFGS: 1 15:51:28 -237.824562 0.3345 BFGS: 2 15:51:28 -237.839999 0.0029 BFGS: 3 15:51:28 -237.840000 0.0003 BFGS: 4 15:51:28 -237.840000 0.0004 BFGS: 5 15:51:28 -237.840000 0.0000 Minimization converged after 5 steps. Maximum force component: 4.339083166845135e-09 eV/Angstrom Maximum stress component: 6.046564611130353e-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 4.05119024e-02] [1.00000000e+00 0.00000000e+00 4.59488098e-01] [6.66666667e-01 3.33333333e-01 3.73845236e-01] [6.66666667e-01 3.33333333e-01 7.92821431e-01] [3.33333333e-01 6.66666667e-01 7.07178569e-01] [3.33333333e-01 6.66666667e-01 1.26154764e-01] [0.00000000e+00 1.01119085e-16 9.59488098e-01] [3.88342398e-17 1.01119085e-16 5.40511902e-01] [6.66666667e-01 3.33333333e-01 2.92821431e-01] [6.66666667e-01 3.33333333e-01 8.73845236e-01] [3.33333333e-01 6.66666667e-01 6.26154764e-01] [3.33333333e-01 6.66666667e-01 2.07178569e-01] [9.51097291e-01 7.34301041e-01 2.75654691e-01] [2.65698959e-01 2.16796251e-01 2.75654691e-01] [7.83203749e-01 4.89027089e-02 2.75654691e-01] [7.34301041e-01 9.51097291e-01 2.24345309e-01] [2.16796251e-01 2.65698959e-01 2.24345309e-01] [4.89027089e-02 7.83203749e-01 2.24345309e-01] [6.17763958e-01 6.76343739e-02 6.08988024e-01] [9.32365626e-01 5.50129584e-01 6.08988024e-01] [4.49870416e-01 3.82236042e-01 6.08988024e-01] [4.00967707e-01 2.84430624e-01 5.57678643e-01] [8.83462917e-01 5.99032293e-01 5.57678643e-01] [7.15569376e-01 1.16537083e-01 5.57678643e-01] [2.84430624e-01 4.00967707e-01 9.42321357e-01] [5.99032293e-01 8.83462917e-01 9.42321357e-01] [1.16537083e-01 7.15569376e-01 9.42321357e-01] [6.76343739e-02 6.17763958e-01 8.91011976e-01] [5.50129584e-01 9.32365626e-01 8.91011976e-01] [3.82236042e-01 4.49870416e-01 8.91011976e-01] [4.89027089e-02 2.65698959e-01 7.24345309e-01] [7.34301041e-01 7.83203749e-01 7.24345309e-01] [2.16796251e-01 9.51097291e-01 7.24345309e-01] [2.65698959e-01 4.89027089e-02 7.75654691e-01] [7.83203749e-01 7.34301041e-01 7.75654691e-01] [9.51097291e-01 2.16796251e-01 7.75654691e-01] [7.15569376e-01 5.99032293e-01 5.76786427e-02] [4.00967707e-01 1.16537083e-01 5.76786427e-02] [8.83462917e-01 2.84430624e-01 5.76786427e-02] [9.32365626e-01 3.82236042e-01 1.08988024e-01] [4.49870416e-01 6.76343739e-02 1.08988024e-01] [6.17763958e-01 5.50129584e-01 1.08988024e-01] [3.82236042e-01 9.32365626e-01 3.91011976e-01] [6.76343739e-02 4.49870416e-01 3.91011976e-01] [5.50129584e-01 6.17763958e-01 3.91011976e-01] [5.99032293e-01 7.15569376e-01 4.42321357e-01] [1.16537083e-01 4.00967707e-01 4.42321357e-01] [2.84430624e-01 8.83462917e-01 4.42321357e-01]] cellpar = Cell([[10.142262332447187, 5.78249542177294e-20, -3.77270531116202e-36], [-5.071131166223593, 8.783456831745275, -6.256482420150815e-36], [-4.832532441861942e-36, 5.413100766866925e-31, 13.699677569360077]]) forces = [[ 3.88076233e-41 1.49042044e-40 4.33908317e-09] [-6.46666171e-42 -1.71448520e-40 -4.33908317e-09] [ 3.88076233e-41 1.49042044e-40 4.33908317e-09] [-8.89223383e-42 -1.71448520e-40 -4.33908317e-09] [ 3.23394310e-41 1.15432331e-40 4.33908317e-09] [ 1.53060246e-45 -1.71448520e-40 -4.33908317e-09] [-3.88076233e-41 -1.49042044e-40 -4.33908317e-09] [ 6.46666171e-42 1.71448520e-40 4.33908317e-09] [-3.88076233e-41 -1.49042044e-40 -4.33908317e-09] [ 8.89223383e-42 1.71448520e-40 4.33908317e-09] [-3.23394310e-41 -1.15432331e-40 -4.33908317e-09] [-1.53060246e-45 1.71448520e-40 4.33908317e-09] [-3.75555656e-09 -2.16827159e-09 3.54831680e-09] [ 3.75555656e-09 -2.16827159e-09 3.54831680e-09] [-1.31312999e-25 4.33654318e-09 3.54831680e-09] [ 1.31312999e-25 -4.33654318e-09 -3.54831680e-09] [-3.75555656e-09 2.16827159e-09 -3.54831680e-09] [ 3.75555656e-09 2.16827159e-09 -3.54831680e-09] [-3.75555656e-09 -2.16827159e-09 3.54831680e-09] [ 3.75555656e-09 -2.16827159e-09 3.54831680e-09] [-2.05606322e-26 4.33654318e-09 3.54831680e-09] [ 2.05606322e-26 -4.33654318e-09 -3.54831680e-09] [-3.75555656e-09 2.16827159e-09 -3.54831680e-09] [ 3.75555656e-09 2.16827159e-09 -3.54831680e-09] [-3.75555656e-09 -2.16827159e-09 3.54831680e-09] [ 3.75555656e-09 -2.16827159e-09 3.54831680e-09] [-1.31312999e-25 4.33654318e-09 3.54831680e-09] [ 1.31312999e-25 -4.33654318e-09 -3.54831680e-09] [-3.75555656e-09 2.16827159e-09 -3.54831680e-09] [ 3.75555656e-09 2.16827159e-09 -3.54831680e-09] [ 3.75555656e-09 2.16827159e-09 -3.54831680e-09] [-3.75555656e-09 2.16827159e-09 -3.54831680e-09] [-3.93029674e-25 -4.33654318e-09 -3.54831680e-09] [ 3.93029674e-25 4.33654318e-09 3.54831680e-09] [ 3.75555656e-09 -2.16827159e-09 3.54831680e-09] [-3.75555656e-09 -2.16827159e-09 3.54831680e-09] [ 3.75555656e-09 2.16827159e-09 -3.54831680e-09] [-3.75555656e-09 2.16827159e-09 -3.54831680e-09] [ 6.55655672e-25 -4.33654318e-09 -3.54831680e-09] [-6.55655672e-25 4.33654318e-09 3.54831680e-09] [ 3.75555656e-09 -2.16827159e-09 3.54831680e-09] [-3.75555656e-09 -2.16827159e-09 3.54831680e-09] [ 3.75555656e-09 2.16827159e-09 -3.54831680e-09] [-3.75555656e-09 2.16827159e-09 -3.54831680e-09] [ 1.31312999e-25 -4.33654318e-09 -3.54831680e-09] [-1.31312999e-25 4.33654318e-09 3.54831680e-09] [ 3.75555656e-09 -2.16827159e-09 3.54831680e-09] [-3.75555656e-09 -2.16827159e-09 3.54831680e-09]] stress = [-2.74728625e-11 -2.74728625e-11 -6.04656461e-11 -7.28420418e-34 -1.26166116e-33 3.57815969e-27] energy per atom = -4.954999999999999 =============================================== ==== 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 15:51:30 -237.827464 0.2944 BFGS: 1 15:51:30 -237.815619 0.4181 BFGS: 2 15:51:30 -237.839997 0.0047 BFGS: 3 15:51:30 -237.840000 0.0005 BFGS: 4 15:51:30 -237.840000 0.0007 BFGS: 5 15:51:30 -237.840000 0.0000 Minimization converged after 5 steps. Maximum force component: 5.388278978143224e-09 eV/Angstrom Maximum stress component: 5.990794815931137e-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 = [[4.32995099e-18 8.65990197e-18 9.58694425e-01] [4.04180308e-17 9.58354518e-17 5.41305575e-01] [6.66666667e-01 3.33333333e-01 2.92027759e-01] [6.66666667e-01 3.33333333e-01 8.74638908e-01] [3.33333333e-01 6.66666667e-01 6.25361092e-01] [3.33333333e-01 6.66666667e-01 2.07972241e-01] [1.79897864e-16 3.04826159e-16 4.13055747e-02] [1.43809785e-16 2.17650610e-16 4.58694425e-01] [6.66666667e-01 3.33333333e-01 3.74638908e-01] [6.66666667e-01 3.33333333e-01 7.92027759e-01] [3.33333333e-01 6.66666667e-01 7.07972241e-01] [3.33333333e-01 6.66666667e-01 1.25361092e-01] [7.33691374e-01 9.50277477e-01 7.23226457e-01] [4.97225228e-02 7.83413896e-01 7.23226457e-01] [2.16586104e-01 2.66308626e-01 7.23226457e-01] [9.50277477e-01 7.33691374e-01 7.76773543e-01] [7.83413896e-01 4.97225228e-02 7.76773543e-01] [2.66308626e-01 2.16586104e-01 7.76773543e-01] [4.00358040e-01 2.83610811e-01 5.65597901e-02] [7.16389189e-01 1.16747230e-01 5.65597901e-02] [8.83252770e-01 5.99641960e-01 5.65597901e-02] [6.16944144e-01 6.70247069e-02 1.10106877e-01] [4.50080563e-01 3.83055856e-01 1.10106877e-01] [9.32975293e-01 5.49919437e-01 1.10106877e-01] [6.70247069e-02 6.16944144e-01 3.89893123e-01] [3.83055856e-01 4.50080563e-01 3.89893123e-01] [5.49919437e-01 9.32975293e-01 3.89893123e-01] [2.83610811e-01 4.00358040e-01 4.43440210e-01] [1.16747230e-01 7.16389189e-01 4.43440210e-01] [5.99641960e-01 8.83252770e-01 4.43440210e-01] [2.66308626e-01 4.97225228e-02 2.76773543e-01] [9.50277477e-01 2.16586104e-01 2.76773543e-01] [7.83413896e-01 7.33691374e-01 2.76773543e-01] [4.97225228e-02 2.66308626e-01 2.23226457e-01] [2.16586104e-01 9.50277477e-01 2.23226457e-01] [7.33691374e-01 7.83413896e-01 2.23226457e-01] [9.32975293e-01 3.83055856e-01 6.10106877e-01] [6.16944144e-01 5.49919437e-01 6.10106877e-01] [4.50080563e-01 6.70247069e-02 6.10106877e-01] [7.16389189e-01 5.99641960e-01 5.56559790e-01] [8.83252770e-01 2.83610811e-01 5.56559790e-01] [4.00358040e-01 1.16747230e-01 5.56559790e-01] [5.99641960e-01 7.16389189e-01 9.43440210e-01] [2.83610811e-01 8.83252770e-01 9.43440210e-01] [1.16747230e-01 4.00358040e-01 9.43440210e-01] [3.83055856e-01 9.32975293e-01 8.89893123e-01] [5.49919437e-01 6.16944144e-01 8.89893123e-01] [6.70247069e-02 4.50080563e-01 8.89893123e-01]] cellpar = Cell([[9.814555862208577, 7.987319760097767e-20, 7.811044761206215e-21], [-4.907277931104288, 8.499654703534109, 1.3381627584266838e-20], [8.88185119071265e-16, 1.776376178952299e-15, 13.436443012993962]]) forces = [[-7.69240769e-26 -1.53848668e-25 -1.16370558e-09] [ 7.69240769e-26 1.53848668e-25 1.16370558e-09] [-7.69240769e-26 -1.53848668e-25 -1.16370558e-09] [ 7.69240769e-26 1.53848668e-25 1.16370558e-09] [-7.69240769e-26 -1.53848668e-25 -1.16370558e-09] [ 7.69240769e-26 1.53848668e-25 1.16370558e-09] [ 7.69240769e-26 1.53848668e-25 1.16370558e-09] [-7.69240769e-26 -1.53848668e-25 -1.16370558e-09] [ 7.69240769e-26 1.53848668e-25 1.16370558e-09] [-7.69240769e-26 -1.53848668e-25 -1.16370558e-09] [ 7.69240769e-26 1.53848668e-25 1.16370558e-09] [-7.69240769e-26 -1.53848668e-25 -1.16370558e-09] [ 2.64304163e-25 -5.38827898e-09 -4.58654566e-09] [ 4.66638648e-09 2.69413949e-09 -4.58654566e-09] [-4.66638648e-09 2.69413949e-09 -4.58654566e-09] [-4.66638648e-09 -2.69413949e-09 4.58654566e-09] [-2.64304163e-25 5.38827898e-09 4.58654566e-09] [ 4.66638648e-09 -2.69413949e-09 4.58654566e-09] [ 1.70493824e-25 -5.38827898e-09 -4.58654566e-09] [ 4.66638648e-09 2.69413949e-09 -4.58654566e-09] [-4.66638648e-09 2.69413949e-09 -4.58654566e-09] [-4.66638648e-09 -2.69413949e-09 4.58654566e-09] [-1.70493824e-25 5.38827898e-09 4.58654566e-09] [ 4.66638648e-09 -2.69413949e-09 4.58654566e-09] [ 6.77894470e-25 -5.38827898e-09 -4.58654566e-09] [ 4.66638648e-09 2.69413949e-09 -4.58654566e-09] [-4.66638648e-09 2.69413949e-09 -4.58654566e-09] [-4.66638648e-09 -2.69413949e-09 4.58654566e-09] [-6.77894470e-25 5.38827898e-09 4.58654566e-09] [ 4.66638648e-09 -2.69413949e-09 4.58654566e-09] [-6.77894470e-25 5.38827898e-09 4.58654566e-09] [-4.66638648e-09 -2.69413949e-09 4.58654566e-09] [ 4.66638648e-09 -2.69413949e-09 4.58654566e-09] [ 4.66638648e-09 2.69413949e-09 -4.58654566e-09] [ 6.77894470e-25 -5.38827898e-09 -4.58654566e-09] [-4.66638648e-09 2.69413949e-09 -4.58654566e-09] [ 5.62876449e-25 5.38827898e-09 4.58654566e-09] [-4.66638648e-09 -2.69413949e-09 4.58654566e-09] [ 4.66638648e-09 -2.69413949e-09 4.58654566e-09] [ 4.66638648e-09 2.69413949e-09 -4.58654566e-09] [-5.62876449e-25 -5.38827898e-09 -4.58654566e-09] [-4.66638648e-09 2.69413949e-09 -4.58654566e-09] [ 2.43096482e-25 5.38827898e-09 4.58654566e-09] [-4.66638648e-09 -2.69413949e-09 4.58654566e-09] [ 4.66638648e-09 -2.69413949e-09 4.58654566e-09] [ 4.66638648e-09 2.69413949e-09 -4.58654566e-09] [-2.43096482e-25 -5.38827898e-09 -4.58654566e-09] [-4.66638648e-09 2.69413949e-09 -4.58654566e-09]] stress = [-3.65696470e-11 -3.65696470e-11 -5.99079482e-11 1.22115949e-26 4.97278192e-27 1.45589300e-26] energy per atom = -4.954999999999998 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1