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 14:58:07 -237.832092 0.236334 BFGS: 1 14:58:08 -237.824562 0.334456 BFGS: 2 14:58:08 -237.839999 0.002868 BFGS: 3 14:58:08 -237.840000 0.000279 BFGS: 4 14:58:08 -237.840000 0.000405 BFGS: 5 14:58:08 -237.840000 0.000000 Minimization converged after 5 steps. Maximum force component: 4.3391032988893155e-09 eV/Angstrom Maximum stress component: 6.046501728148252e-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([[10.142262332447189, 4.107025676152627e-20, -3.772705238336423e-36], [-5.071131166223594, 8.783456831745278, -6.256482298871457e-36], [-4.040991515115668e-36, 5.4131144767572434e-31, 13.699677569360077]]) forces = [[-1.94058569e-41 1.15433561e-40 4.33910330e-09] [-5.17442586e-41 -2.16262700e-40 -4.33910330e-09] [ 7.76170279e-41 3.70108969e-41 4.33910330e-09] [-1.53618288e-40 -1.26636799e-40 -4.33910330e-09] [ 6.46691241e-42 7.06206100e-41 4.33910330e-09] [-7.27658836e-41 -2.16262700e-40 -4.33910330e-09] [ 1.94058569e-41 -1.15433561e-40 -4.33910330e-09] [ 5.17442586e-41 2.16262700e-40 4.33910330e-09] [-7.76170279e-41 -3.70108969e-41 -4.33910330e-09] [ 1.53618288e-40 1.26636799e-40 4.33910330e-09] [-6.46691241e-42 -7.06206100e-41 -4.33910330e-09] [ 7.27658836e-41 2.16262700e-40 4.33910330e-09] [-3.75548141e-09 -2.16822820e-09 3.54824555e-09] [ 3.75548141e-09 -2.16822820e-09 3.54824555e-09] [ 6.21076502e-25 4.33645641e-09 3.54824555e-09] [-6.21076502e-25 -4.33645641e-09 -3.54824555e-09] [-3.75548141e-09 2.16822820e-09 -3.54824555e-09] [ 3.75548141e-09 2.16822820e-09 -3.54824555e-09] [-3.75548141e-09 -2.16822820e-09 3.54824555e-09] [ 3.75548141e-09 -2.16822820e-09 3.54824555e-09] [-2.06104111e-25 4.33645641e-09 3.54824555e-09] [ 2.06104111e-25 -4.33645641e-09 -3.54824555e-09] [-3.75548141e-09 2.16822820e-09 -3.54824555e-09] [ 3.75548141e-09 2.16822820e-09 -3.54824555e-09] [-3.75548141e-09 -2.16822820e-09 3.54824555e-09] [ 3.75548141e-09 -2.16822820e-09 3.54824555e-09] [ 6.21076502e-25 4.33645641e-09 3.54824555e-09] [-6.21076502e-25 -4.33645641e-09 -3.54824555e-09] [-3.75548141e-09 2.16822820e-09 -3.54824555e-09] [ 3.75548141e-09 2.16822820e-09 -3.54824555e-09] [ 3.75548141e-09 2.16822820e-09 -3.54824555e-09] [-3.75548141e-09 2.16822820e-09 -3.54824555e-09] [ 7.30446784e-25 -4.33645641e-09 -3.54824555e-09] [-7.30446784e-25 4.33645641e-09 3.54824555e-09] [ 3.75548141e-09 -2.16822820e-09 3.54824555e-09] [-3.75548141e-09 -2.16822820e-09 3.54824555e-09] [ 3.75548141e-09 2.16822820e-09 -3.54824555e-09] [-3.75548141e-09 2.16822820e-09 -3.54824555e-09] [-6.21076502e-25 -4.33645641e-09 -3.54824555e-09] [ 6.21076502e-25 4.33645641e-09 3.54824555e-09] [ 3.75548141e-09 -2.16822820e-09 3.54824555e-09] [-3.75548141e-09 -2.16822820e-09 3.54824555e-09] [ 3.75548141e-09 2.16822820e-09 -3.54824555e-09] [-3.75548141e-09 2.16822820e-09 -3.54824555e-09] [-9.67338285e-26 -4.33645641e-09 -3.54824555e-09] [ 9.67338285e-26 4.33645641e-09 3.54824555e-09] [ 3.75548141e-09 -2.16822820e-09 3.54824555e-09] [-3.75548141e-09 -2.16822820e-09 3.54824555e-09]] stress = [-2.74723127e-11 -2.74723127e-11 -6.04650173e-11 7.28420406e-34 1.26166116e-33 3.14486227e-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 14:58:10 -237.827464 0.294378 BFGS: 1 14:58:10 -237.815619 0.418146 BFGS: 2 14:58:10 -237.839997 0.004716 BFGS: 3 14:58:10 -237.840000 0.000499 BFGS: 4 14:58:10 -237.840000 0.000721 BFGS: 5 14:58:10 -237.840000 0.000000 Minimization converged after 5 steps. Maximum force component: 5.388269852931131e-09 eV/Angstrom Maximum stress component: 5.99084837747046e-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, 7.927486494027721e-20, 7.81104476120622e-21], [-4.907277931104288, 8.499654703534109, 1.338162758426684e-20], [8.88185119071265e-16, 1.776376178952299e-15, 13.436443012993962]]) forces = [[-7.69312788e-26 -1.53863072e-25 -1.16381453e-09] [ 7.69312788e-26 1.53863072e-25 1.16381453e-09] [-7.69312788e-26 -1.53863072e-25 -1.16381453e-09] [ 7.69312788e-26 1.53863072e-25 1.16381453e-09] [-7.69312788e-26 -1.53863072e-25 -1.16381453e-09] [ 7.69312788e-26 1.53863072e-25 1.16381453e-09] [ 7.69312788e-26 1.53863072e-25 1.16381453e-09] [-7.69312788e-26 -1.53863072e-25 -1.16381453e-09] [ 7.69312788e-26 1.53863072e-25 1.16381453e-09] [-7.69312788e-26 -1.53863072e-25 -1.16381453e-09] [ 7.69312788e-26 1.53863072e-25 1.16381453e-09] [-7.69312788e-26 -1.53863072e-25 -1.16381453e-09] [-2.86204733e-25 -5.38826985e-09 -4.58653599e-09] [ 4.66637858e-09 2.69413493e-09 -4.58653599e-09] [-4.66637858e-09 2.69413493e-09 -4.58653599e-09] [-4.66637858e-09 -2.69413493e-09 4.58653599e-09] [ 2.86204733e-25 5.38826985e-09 4.58653599e-09] [ 4.66637858e-09 -2.69413493e-09 4.58653599e-09] [-6.99795039e-25 -5.38826985e-09 -4.58653599e-09] [ 4.66637858e-09 2.69413493e-09 -4.58653599e-09] [-4.66637858e-09 2.69413493e-09 -4.58653599e-09] [-4.66637858e-09 -2.69413493e-09 4.58653599e-09] [ 6.99795039e-25 5.38826985e-09 4.58653599e-09] [ 4.66637858e-09 -2.69413493e-09 4.58653599e-09] [ 3.35752340e-26 -5.38826985e-09 -4.58653599e-09] [ 4.66637858e-09 2.69413493e-09 -4.58653599e-09] [-4.66637858e-09 2.69413493e-09 -4.58653599e-09] [-4.66637858e-09 -2.69413493e-09 4.58653599e-09] [-3.35752340e-26 5.38826985e-09 4.58653599e-09] [ 4.66637858e-09 -2.69413493e-09 4.58653599e-09] [ 1.20719568e-24 5.38826985e-09 4.58653599e-09] [-4.66637858e-09 -2.69413493e-09 4.58653599e-09] [ 4.66637858e-09 -2.69413493e-09 4.58653599e-09] [ 4.66637858e-09 2.69413493e-09 -4.58653599e-09] [-1.20719568e-24 -5.38826985e-09 -4.58653599e-09] [-4.66637858e-09 2.69413493e-09 -4.58653599e-09] [ 6.99795039e-25 5.38826985e-09 4.58653599e-09] [-4.66637858e-09 -2.69413493e-09 4.58653599e-09] [ 4.66637858e-09 -2.69413493e-09 4.58653599e-09] [ 4.66637858e-09 2.69413493e-09 -4.58653599e-09] [-6.99795039e-25 -5.38826985e-09 -4.58653599e-09] [-4.66637858e-09 2.69413493e-09 -4.58653599e-09] [ 4.73825412e-25 5.38826985e-09 4.58653599e-09] [-4.66637858e-09 -2.69413493e-09 4.58653599e-09] [ 4.66637858e-09 -2.69413493e-09 4.58653599e-09] [ 4.66637858e-09 2.69413493e-09 -4.58653599e-09] [-4.73825412e-25 -5.38826985e-09 -4.58653599e-09] [-4.66637858e-09 2.69413493e-09 -4.58653599e-09]] stress = [-3.65695851e-11 -3.65695851e-11 -5.99084838e-11 1.22116526e-26 4.97280067e-27 1.64332386e-26] energy per atom = -4.954999999999999 =============================================== 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