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: Sim_LAMMPS_Polymorphic_NordAlbeErhart_2003_GaN__SM_333071728528_000 ==== 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 15:50:40 -237.832091 0.2363 BFGS: 1 15:50:40 -237.824568 0.3345 BFGS: 2 15:50:40 -237.840000 0.0028 BFGS: 3 15:50:41 -237.840001 0.0003 BFGS: 4 15:50:41 -237.840001 0.0004 BFGS: 5 15:50:41 -237.840001 0.0000 Minimization converged after 5 steps. Maximum force component: 8.032335093351628e-09 eV/Angstrom Maximum stress component: 5.480599638554639e-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 4.05119479e-02] [1.00000000e+00 0.00000000e+00 4.59488052e-01] [6.66666667e-01 3.33333333e-01 3.73845281e-01] [6.66666667e-01 3.33333333e-01 7.92821385e-01] [3.33333333e-01 6.66666667e-01 7.07178615e-01] [3.33333333e-01 6.66666667e-01 1.26154719e-01] [0.00000000e+00 1.01119085e-16 9.59488052e-01] [3.88342398e-17 1.01119085e-16 5.40511948e-01] [6.66666667e-01 3.33333333e-01 2.92821385e-01] [6.66666667e-01 3.33333333e-01 8.73845281e-01] [3.33333333e-01 6.66666667e-01 6.26154719e-01] [3.33333333e-01 6.66666667e-01 2.07178615e-01] [9.51097236e-01 7.34301013e-01 2.75654720e-01] [2.65698987e-01 2.16796223e-01 2.75654720e-01] [7.83203777e-01 4.89027640e-02 2.75654720e-01] [7.34301013e-01 9.51097236e-01 2.24345280e-01] [2.16796223e-01 2.65698987e-01 2.24345280e-01] [4.89027640e-02 7.83203777e-01 2.24345280e-01] [6.17763903e-01 6.76343463e-02 6.08988053e-01] [9.32365654e-01 5.50129556e-01 6.08988053e-01] [4.49870444e-01 3.82236097e-01 6.08988053e-01] [4.00967680e-01 2.84430569e-01 5.57678614e-01] [8.83462890e-01 5.99032320e-01 5.57678614e-01] [7.15569431e-01 1.16537110e-01 5.57678614e-01] [2.84430569e-01 4.00967680e-01 9.42321386e-01] [5.99032320e-01 8.83462890e-01 9.42321386e-01] [1.16537110e-01 7.15569431e-01 9.42321386e-01] [6.76343463e-02 6.17763903e-01 8.91011947e-01] [5.50129556e-01 9.32365654e-01 8.91011947e-01] [3.82236097e-01 4.49870444e-01 8.91011947e-01] [4.89027640e-02 2.65698987e-01 7.24345280e-01] [7.34301013e-01 7.83203777e-01 7.24345280e-01] [2.16796223e-01 9.51097236e-01 7.24345280e-01] [2.65698987e-01 4.89027640e-02 7.75654720e-01] [7.83203777e-01 7.34301013e-01 7.75654720e-01] [9.51097236e-01 2.16796223e-01 7.75654720e-01] [7.15569431e-01 5.99032320e-01 5.76786138e-02] [4.00967680e-01 1.16537110e-01 5.76786138e-02] [8.83462890e-01 2.84430569e-01 5.76786138e-02] [9.32365654e-01 3.82236097e-01 1.08988053e-01] [4.49870444e-01 6.76343463e-02 1.08988053e-01] [6.17763903e-01 5.50129556e-01 1.08988053e-01] [3.82236097e-01 9.32365654e-01 3.91011947e-01] [6.76343463e-02 4.49870444e-01 3.91011947e-01] [5.50129556e-01 6.17763903e-01 3.91011947e-01] [5.99032320e-01 7.15569431e-01 4.42321386e-01] [1.16537110e-01 4.00967680e-01 4.42321386e-01] [2.84430569e-01 8.83462890e-01 4.42321386e-01]] cellpar = Cell([[10.142262349036805, -3.61376287476552e-21, -3.771016311069875e-36], [-5.071131174518403, 8.783456846112308, -6.253672081384735e-36], [-5.3570863105944074e-36, 5.4130947471261e-31, 13.699677624173777]]) forces = [[ 2.22245396e-31 -2.94971729e-40 -8.03233509e-09] [-1.11122698e-31 1.92470159e-31 8.03233509e-09] [ 2.22245396e-31 -2.94971729e-40 -8.03233509e-09] [-1.11122698e-31 1.92470159e-31 8.03233509e-09] [ 2.22245396e-31 -3.17378205e-40 -8.03233509e-09] [-1.11122698e-31 1.92470159e-31 8.03233509e-09] [-2.22245396e-31 2.94971729e-40 8.03233509e-09] [ 1.11122698e-31 -1.92470159e-31 -8.03233509e-09] [-2.22245396e-31 2.94971729e-40 8.03233509e-09] [ 1.11122698e-31 -1.92470159e-31 -8.03233509e-09] [-2.22245396e-31 3.17378205e-40 8.03233509e-09] [ 1.11122698e-31 -1.92470159e-31 -8.03233509e-09] [ 1.12016503e-09 6.46727580e-10 -1.05834729e-09] [-1.12016503e-09 6.46727580e-10 -1.05834729e-09] [ 3.90928986e-26 -1.29345516e-09 -1.05834729e-09] [-3.90928986e-26 1.29345516e-09 1.05834729e-09] [ 1.12016503e-09 -6.46727580e-10 1.05834729e-09] [-1.12016503e-09 -6.46727580e-10 1.05834729e-09] [ 1.12016503e-09 6.46727580e-10 -1.05834729e-09] [-1.12016503e-09 6.46727580e-10 -1.05834729e-09] [ 2.73576144e-25 -1.29345516e-09 -1.05834729e-09] [-2.73576144e-25 1.29345516e-09 1.05834729e-09] [ 1.12016503e-09 -6.46727580e-10 1.05834729e-09] [-1.12016503e-09 -6.46727580e-10 1.05834729e-09] [ 1.12016503e-09 6.46727580e-10 -1.05834729e-09] [-1.12016503e-09 6.46727580e-10 -1.05834729e-09] [-1.67702255e-25 -1.29345516e-09 -1.05834729e-09] [ 1.67702255e-25 1.29345516e-09 1.05834729e-09] [ 1.12016503e-09 -6.46727580e-10 1.05834729e-09] [-1.12016503e-09 -6.46727580e-10 1.05834729e-09] [-1.12016503e-09 -6.46727580e-10 1.05834729e-09] [ 1.12016503e-09 -6.46727580e-10 1.05834729e-09] [-2.73576144e-25 1.29345516e-09 1.05834729e-09] [ 2.73576144e-25 -1.29345516e-09 -1.05834729e-09] [-1.12016503e-09 6.46727580e-10 -1.05834729e-09] [ 1.12016503e-09 6.46727580e-10 -1.05834729e-09] [-1.12016503e-09 -6.46727580e-10 1.05834729e-09] [ 1.12016503e-09 -6.46727580e-10 1.05834729e-09] [-3.90928986e-26 1.29345516e-09 1.05834729e-09] [ 3.90928986e-26 -1.29345516e-09 -1.05834729e-09] [-1.12016503e-09 6.46727580e-10 -1.05834729e-09] [ 1.12016503e-09 6.46727580e-10 -1.05834729e-09] [-1.12016503e-09 -6.46727580e-10 1.05834729e-09] [ 1.12016503e-09 -6.46727580e-10 1.05834729e-09] [ 9.19927699e-26 1.29345516e-09 1.05834729e-09] [-9.19927699e-26 -1.29345516e-09 -1.05834729e-09] [-1.12016503e-09 6.46727580e-10 -1.05834729e-09] [ 1.12016503e-09 6.46727580e-10 -1.05834729e-09]] stress = [ 8.19431086e-12 8.19431086e-12 5.48059964e-11 -3.64210198e-34 -6.30830575e-34 1.10584351e-27] energy per atom = -4.9550000170803115 =============================================== ==== 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 15:50:46 -237.827464 0.2943 BFGS: 1 15:50:47 -237.815638 0.4179 BFGS: 2 15:50:47 -237.839998 0.0046 BFGS: 3 15:50:47 -237.840001 0.0005 BFGS: 4 15:50:47 -237.840001 0.0007 BFGS: 5 15:50:48 -237.840001 0.0000 BFGS: 6 15:50:48 -237.840001 0.0000 Minimization converged after 6 steps. Maximum force component: 4.0465408801537706e-12 eV/Angstrom Maximum stress component: 4.171188463654271e-14 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 9.58694379e-01] [4.04180308e-17 9.58354518e-17 5.41305621e-01] [6.66666667e-01 3.33333333e-01 2.92027712e-01] [6.66666667e-01 3.33333333e-01 8.74638954e-01] [3.33333333e-01 6.66666667e-01 6.25361046e-01] [3.33333333e-01 6.66666667e-01 2.07972288e-01] [1.79897864e-16 3.04826159e-16 4.13056211e-02] [1.43809785e-16 2.17650610e-16 4.58694379e-01] [6.66666667e-01 3.33333333e-01 3.74638954e-01] [6.66666667e-01 3.33333333e-01 7.92027712e-01] [3.33333333e-01 6.66666667e-01 7.07972288e-01] [3.33333333e-01 6.66666667e-01 1.25361046e-01] [7.33691346e-01 9.50277421e-01 7.23226427e-01] [4.97225788e-02 7.83413924e-01 7.23226427e-01] [2.16586076e-01 2.66308654e-01 7.23226427e-01] [9.50277421e-01 7.33691346e-01 7.76773573e-01] [7.83413924e-01 4.97225788e-02 7.76773573e-01] [2.66308654e-01 2.16586076e-01 7.76773573e-01] [4.00358012e-01 2.83610755e-01 5.65597599e-02] [7.16389245e-01 1.16747258e-01 5.65597599e-02] [8.83252742e-01 5.99641988e-01 5.65597599e-02] [6.16944088e-01 6.70246789e-02 1.10106907e-01] [4.50080591e-01 3.83055912e-01 1.10106907e-01] [9.32975321e-01 5.49919409e-01 1.10106907e-01] [6.70246789e-02 6.16944088e-01 3.89893093e-01] [3.83055912e-01 4.50080591e-01 3.89893093e-01] [5.49919409e-01 9.32975321e-01 3.89893093e-01] [2.83610755e-01 4.00358012e-01 4.43440240e-01] [1.16747258e-01 7.16389245e-01 4.43440240e-01] [5.99641988e-01 8.83252742e-01 4.43440240e-01] [2.66308654e-01 4.97225788e-02 2.76773573e-01] [9.50277421e-01 2.16586076e-01 2.76773573e-01] [7.83413924e-01 7.33691346e-01 2.76773573e-01] [4.97225788e-02 2.66308654e-01 2.23226427e-01] [2.16586076e-01 9.50277421e-01 2.23226427e-01] [7.33691346e-01 7.83413924e-01 2.23226427e-01] [9.32975321e-01 3.83055912e-01 6.10106907e-01] [6.16944088e-01 5.49919409e-01 6.10106907e-01] [4.50080591e-01 6.70246789e-02 6.10106907e-01] [7.16389245e-01 5.99641988e-01 5.56559760e-01] [8.83252742e-01 2.83610755e-01 5.56559760e-01] [4.00358012e-01 1.16747258e-01 5.56559760e-01] [5.99641988e-01 7.16389245e-01 9.43440240e-01] [2.83610755e-01 8.83252742e-01 9.43440240e-01] [1.16747258e-01 4.00358012e-01 9.43440240e-01] [3.83055912e-01 9.32975321e-01 8.89893093e-01] [5.49919409e-01 6.16944088e-01 8.89893093e-01] [6.70246789e-02 4.50080591e-01 8.89893093e-01]] cellpar = Cell([[9.814555878016597, 6.916641818127354e-20, 7.808247386568245e-21], [-4.9072779390082975, 8.49965471722425, 1.3376835247714997e-20], [8.881851166720978e-16, 1.776376172026432e-15, 13.436443069206437]]) forces = [[-2.67487263e-28 -5.34976315e-28 -4.04654088e-12] [ 2.67487263e-28 5.34976315e-28 4.04654088e-12] [-2.67487263e-28 -5.34976315e-28 -4.04654088e-12] [ 2.67487263e-28 5.34976315e-28 4.04654088e-12] [-2.67487263e-28 -5.34976315e-28 -4.04654088e-12] [ 2.67487263e-28 5.34976315e-28 4.04654088e-12] [ 2.67487263e-28 5.34976315e-28 4.04654088e-12] [-2.67487263e-28 -5.34976315e-28 -4.04654088e-12] [ 2.67487263e-28 5.34976315e-28 4.04654088e-12] [-2.67487263e-28 -5.34976315e-28 -4.04654088e-12] [ 2.67487263e-28 5.34976315e-28 4.04654088e-12] [-2.67487263e-28 -5.34976315e-28 -4.04654088e-12] [-4.50092705e-28 -1.76551665e-12 -1.49806093e-12] [ 1.52898227e-12 8.82758324e-13 -1.49806093e-12] [-1.52898227e-12 8.82758324e-13 -1.49806093e-12] [-1.52898227e-12 -8.82758324e-13 1.49806093e-12] [ 4.50092705e-28 1.76551665e-12 1.49806093e-12] [ 1.52898227e-12 -8.82758324e-13 1.49806093e-12] [-6.06235266e-28 -1.76551665e-12 -1.49806093e-12] [ 1.52898227e-12 8.82758324e-13 -1.49806093e-12] [-1.52898227e-12 8.82758324e-13 -1.49806093e-12] [-1.52898227e-12 -8.82758324e-13 1.49806093e-12] [ 6.06235266e-28 1.76551665e-12 1.49806093e-12] [ 1.52898227e-12 -8.82758324e-13 1.49806093e-12] [-2.48144313e-28 -1.76551665e-12 -1.49806093e-12] [ 1.52898227e-12 8.82758324e-13 -1.49806093e-12] [-1.52898227e-12 8.82758324e-13 -1.49806093e-12] [-1.52898227e-12 -8.82758324e-13 1.49806093e-12] [ 2.48144313e-28 1.76551665e-12 1.49806093e-12] [ 1.52898227e-12 -8.82758324e-13 1.49806093e-12] [ 8.53989488e-28 1.76551665e-12 1.49806093e-12] [-1.52898227e-12 -8.82758324e-13 1.49806093e-12] [ 1.52898227e-12 -8.82758324e-13 1.49806093e-12] [ 1.52898227e-12 8.82758324e-13 -1.49806093e-12] [-8.53989488e-28 -1.76551665e-12 -1.49806093e-12] [-1.52898227e-12 8.82758324e-13 -1.49806093e-12] [ 2.02338483e-28 1.76551665e-12 1.49806093e-12] [-1.52898227e-12 -8.82758324e-13 1.49806093e-12] [ 1.52898227e-12 -8.82758324e-13 1.49806093e-12] [ 1.52898227e-12 8.82758324e-13 -1.49806093e-12] [-2.02338483e-28 -1.76551665e-12 -1.49806093e-12] [-1.52898227e-12 8.82758324e-13 -1.49806093e-12] [ 6.06235266e-28 1.76551665e-12 1.49806093e-12] [-1.52898227e-12 -8.82758324e-13 1.49806093e-12] [ 1.52898227e-12 -8.82758324e-13 1.49806093e-12] [ 1.52898227e-12 8.82758324e-13 -1.49806093e-12] [-6.06235266e-28 -1.76551665e-12 -1.49806093e-12] [-1.52898227e-12 8.82758324e-13 -1.49806093e-12]] stress = [-1.20226115e-14 -1.20226115e-14 -4.17118846e-14 6.72572834e-30 2.57398660e-30 -2.80671763e-31] energy per atom = -4.955000017080319 =============================================== 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