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_BereSerra_2006_GaN__SM_518345582208_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 15:50:39 26.954849 16.8540 BFGS: 1 15:50:40 -3.616173 9.2364 BFGS: 2 15:50:41 -19.853676 4.6237 BFGS: 3 15:50:41 -27.194009 1.6822 BFGS: 4 15:50:41 -28.652960 0.4781 BFGS: 5 15:50:42 -28.801850 0.0720 BFGS: 6 15:50:42 -28.805494 0.0039 BFGS: 7 15:50:43 -28.805504 0.0002 BFGS: 8 15:50:43 -28.805504 0.0001 BFGS: 9 15:50:43 -28.805504 0.0000 BFGS: 10 15:50:43 -28.805504 0.0000 BFGS: 11 15:50:43 -28.805504 0.0000 Minimization converged after 11 steps. Maximum force component: 6.824921898484394e-09 eV/Angstrom Maximum stress component: 5.18366283449767e-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 5.45994742e-02] [1.00000000e+00 0.00000000e+00 4.45400526e-01] [6.66666667e-01 3.33333333e-01 3.87932808e-01] [6.66666667e-01 3.33333333e-01 7.78733859e-01] [3.33333333e-01 6.66666667e-01 7.21266141e-01] [3.33333333e-01 6.66666667e-01 1.12067192e-01] [0.00000000e+00 1.01119085e-16 9.45400526e-01] [3.88342398e-17 1.01119085e-16 5.54599474e-01] [6.66666667e-01 3.33333333e-01 2.78733859e-01] [6.66666667e-01 3.33333333e-01 8.87932808e-01] [3.33333333e-01 6.66666667e-01 6.12067192e-01] [3.33333333e-01 6.66666667e-01 2.21266141e-01] [9.34066842e-01 7.25785816e-01 2.84611119e-01] [2.74214184e-01 2.08281026e-01 2.84611119e-01] [7.91718974e-01 6.59331585e-02 2.84611119e-01] [7.25785816e-01 9.34066842e-01 2.15388881e-01] [2.08281026e-01 2.74214184e-01 2.15388881e-01] [6.59331585e-02 7.91718974e-01 2.15388881e-01] [6.00733508e-01 5.91191491e-02 6.17944452e-01] [9.40880851e-01 5.41614359e-01 6.17944452e-01] [4.58385641e-01 3.99266492e-01 6.17944452e-01] [3.92452482e-01 2.67400175e-01 5.48722214e-01] [8.74947692e-01 6.07547518e-01 5.48722214e-01] [7.32599825e-01 1.25052308e-01 5.48722214e-01] [2.67400175e-01 3.92452482e-01 9.51277786e-01] [6.07547518e-01 8.74947692e-01 9.51277786e-01] [1.25052308e-01 7.32599825e-01 9.51277786e-01] [5.91191491e-02 6.00733508e-01 8.82055548e-01] [5.41614359e-01 9.40880851e-01 8.82055548e-01] [3.99266492e-01 4.58385641e-01 8.82055548e-01] [6.59331585e-02 2.74214184e-01 7.15388881e-01] [7.25785816e-01 7.91718974e-01 7.15388881e-01] [2.08281026e-01 9.34066842e-01 7.15388881e-01] [2.74214184e-01 6.59331585e-02 7.84611119e-01] [7.91718974e-01 7.25785816e-01 7.84611119e-01] [9.34066842e-01 2.08281026e-01 7.84611119e-01] [7.32599825e-01 6.07547518e-01 4.87222142e-02] [3.92452482e-01 1.25052308e-01 4.87222142e-02] [8.74947692e-01 2.67400175e-01 4.87222142e-02] [9.40880851e-01 3.99266492e-01 1.17944452e-01] [4.58385641e-01 5.91191491e-02 1.17944452e-01] [6.00733508e-01 5.41614359e-01 1.17944452e-01] [3.99266492e-01 9.40880851e-01 3.82055548e-01] [5.91191491e-02 4.58385641e-01 3.82055548e-01] [5.41614359e-01 6.00733508e-01 3.82055548e-01] [6.07547518e-01 7.32599825e-01 4.51277786e-01] [1.25052308e-01 3.92452482e-01 4.51277786e-01] [2.67400175e-01 8.74947692e-01 4.51277786e-01]] cellpar = Cell([[10.149709007653877, -1.8979140177909803e-18, 7.565864929060161e-34], [-5.074854503826939, 8.78990584164801, 1.2590365941887341e-33], [1.0215010568405592e-33, 5.442735633590669e-31, 13.724336624441394]]) forces = [[ 1.29966806e-40 2.25813827e-40 6.82492190e-09] [-5.07978281e-43 -2.70659680e-40 -6.82492190e-09] [ 1.55858572e-40 2.25813827e-40 6.82492190e-09] [ 1.24379045e-41 -2.70659680e-40 -6.82492190e-09] [ 1.04075041e-40 2.70659680e-40 6.82492190e-09] [ 1.64383919e-41 -2.70659680e-40 -6.82492190e-09] [-1.29966806e-40 -2.25813827e-40 -6.82492190e-09] [ 5.07978281e-43 2.70659680e-40 6.82492190e-09] [-1.55858572e-40 -2.25813827e-40 -6.82492190e-09] [-1.24379045e-41 2.70659680e-40 6.82492190e-09] [-1.04075041e-40 -2.70659680e-40 -6.82492190e-09] [-1.64383919e-41 2.70659680e-40 6.82492190e-09] [ 5.26909437e-09 3.04211305e-09 -4.98682636e-09] [-5.26909437e-09 3.04211305e-09 -4.98682636e-09] [ 1.52715568e-24 -6.08422611e-09 -4.98682636e-09] [-1.52715568e-24 6.08422611e-09 4.98682636e-09] [ 5.26909437e-09 -3.04211305e-09 4.98682636e-09] [-5.26909437e-09 -3.04211305e-09 4.98682636e-09] [ 5.26909437e-09 3.04211305e-09 -4.98682636e-09] [-5.26909437e-09 3.04211305e-09 -4.98682636e-09] [ 1.11356537e-24 -6.08422611e-09 -4.98682636e-09] [-1.11356537e-24 6.08422611e-09 4.98682636e-09] [ 5.26909437e-09 -3.04211305e-09 4.98682636e-09] [-5.26909437e-09 -3.04211305e-09 4.98682636e-09] [ 5.26909437e-09 3.04211305e-09 -4.98682636e-09] [-5.26909437e-09 3.04211305e-09 -4.98682636e-09] [-8.74207907e-25 -6.08422611e-09 -4.98682636e-09] [ 8.74207907e-25 6.08422611e-09 4.98682636e-09] [ 5.26909437e-09 -3.04211305e-09 4.98682636e-09] [-5.26909437e-09 -3.04211305e-09 4.98682636e-09] [-5.26909437e-09 -3.04211305e-09 4.98682636e-09] [ 5.26909437e-09 -3.04211305e-09 4.98682636e-09] [ 3.49480250e-25 6.08422611e-09 4.98682636e-09] [-3.49480250e-25 -6.08422611e-09 -4.98682636e-09] [-5.26909437e-09 3.04211305e-09 -4.98682636e-09] [ 5.26909437e-09 3.04211305e-09 -4.98682636e-09] [-5.26909437e-09 -3.04211305e-09 4.98682636e-09] [ 5.26909437e-09 -3.04211305e-09 4.98682636e-09] [-1.52715568e-24 6.08422611e-09 4.98682636e-09] [ 1.52715568e-24 -6.08422611e-09 -4.98682636e-09] [-5.26909437e-09 3.04211305e-09 -4.98682636e-09] [ 5.26909437e-09 3.04211305e-09 -4.98682636e-09] [-5.26909437e-09 -3.04211305e-09 4.98682636e-09] [ 5.26909437e-09 -3.04211305e-09 4.98682636e-09] [-5.88837714e-25 6.08422611e-09 4.98682636e-09] [ 5.88837714e-25 -6.08422611e-09 -4.98682636e-09] [-5.26909437e-09 3.04211305e-09 -4.98682636e-09] [ 5.26909437e-09 3.04211305e-09 -4.98682636e-09]] stress = [ 5.18366283e-11 5.18366283e-11 1.95252082e-11 -1.81644540e-34 -3.14617572e-34 -5.21522326e-27] energy per atom = -0.6001146643669304 =============================================== ==== 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 15:50:47 26.660198 16.7743 BFGS: 1 15:50:47 -3.789954 9.1917 BFGS: 2 15:50:47 -19.944414 4.5899 BFGS: 3 15:50:48 -27.216611 1.6692 BFGS: 4 15:50:48 -28.656222 0.4729 BFGS: 5 15:50:48 -28.801973 0.0708 BFGS: 6 15:50:48 -28.805494 0.0038 BFGS: 7 15:50:48 -28.805504 0.0002 BFGS: 8 15:50:48 -28.805504 0.0001 BFGS: 9 15:50:48 -28.805504 0.0000 BFGS: 10 15:50:48 -28.805504 0.0000 BFGS: 11 15:50:48 -28.805504 0.0000 Minimization converged after 11 steps. Maximum force component: 3.89304472587554e-09 eV/Angstrom Maximum stress component: 2.6463453598704944e-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 9.44333243e-01] [4.04180308e-17 9.58354518e-17 5.55666757e-01] [6.66666667e-01 3.33333333e-01 2.77666577e-01] [6.66666667e-01 3.33333333e-01 8.89000090e-01] [3.33333333e-01 6.66666667e-01 6.10999910e-01] [3.33333333e-01 6.66666667e-01 2.22333423e-01] [1.79897864e-16 3.04826159e-16 5.56667568e-02] [1.43809785e-16 2.17650610e-16 4.44333243e-01] [6.66666667e-01 3.33333333e-01 3.89000090e-01] [6.66666667e-01 3.33333333e-01 7.77666577e-01] [3.33333333e-01 6.66666667e-01 7.22333423e-01] [3.33333333e-01 6.66666667e-01 1.10999910e-01] [7.25035119e-01 9.32964968e-01 7.13879972e-01] [6.70350321e-02 7.92070151e-01 7.13879972e-01] [2.07929849e-01 2.74964881e-01 7.13879972e-01] [9.32964968e-01 7.25035119e-01 7.86120028e-01] [7.92070151e-01 6.70350321e-02 7.86120028e-01] [2.74964881e-01 2.07929849e-01 7.86120028e-01] [3.91701786e-01 2.66298301e-01 4.72133050e-02] [7.33701699e-01 1.25403484e-01 4.72133050e-02] [8.74596516e-01 6.08298214e-01 4.72133050e-02] [5.99631635e-01 5.83684523e-02 1.19453362e-01] [4.58736818e-01 4.00368365e-01 1.19453362e-01] [9.41631548e-01 5.41263182e-01 1.19453362e-01] [5.83684523e-02 5.99631635e-01 3.80546638e-01] [4.00368365e-01 4.58736818e-01 3.80546638e-01] [5.41263182e-01 9.41631548e-01 3.80546638e-01] [2.66298301e-01 3.91701786e-01 4.52786695e-01] [1.25403484e-01 7.33701699e-01 4.52786695e-01] [6.08298214e-01 8.74596516e-01 4.52786695e-01] [2.74964881e-01 6.70350321e-02 2.86120028e-01] [9.32964968e-01 2.07929849e-01 2.86120028e-01] [7.92070151e-01 7.25035119e-01 2.86120028e-01] [6.70350321e-02 2.74964881e-01 2.13879972e-01] [2.07929849e-01 9.32964968e-01 2.13879972e-01] [7.25035119e-01 7.92070151e-01 2.13879972e-01] [9.41631548e-01 4.00368365e-01 6.19453362e-01] [5.99631635e-01 5.41263182e-01 6.19453362e-01] [4.58736818e-01 5.83684523e-02 6.19453362e-01] [7.33701699e-01 6.08298214e-01 5.47213305e-01] [8.74596516e-01 2.66298301e-01 5.47213305e-01] [3.91701786e-01 1.25403484e-01 5.47213305e-01] [6.08298214e-01 7.33701699e-01 9.52786695e-01] [2.66298301e-01 8.74596516e-01 9.52786695e-01] [1.25403484e-01 3.91701786e-01 9.52786695e-01] [4.00368365e-01 9.41631548e-01 8.80546638e-01] [5.41263182e-01 5.99631635e-01 8.80546638e-01] [5.83684523e-02 4.58736818e-01 8.80546638e-01]] cellpar = Cell([[9.821516901142227, -2.7930157502265457e-18, -1.2287363614418856e-18], [-4.910758450571112, 8.505683140087388, -2.106602442037106e-18], [8.871221741098995e-16, 1.7733073269738228e-15, 13.461203897936615]]) forces = [[-2.56559987e-25 -5.12848984e-25 -3.89304473e-09] [ 2.56559987e-25 5.12848984e-25 3.89304473e-09] [-2.56559987e-25 -5.12848984e-25 -3.89304473e-09] [ 2.56559987e-25 5.12848984e-25 3.89304473e-09] [-2.56559987e-25 -5.12848984e-25 -3.89304473e-09] [ 2.56559987e-25 5.12848984e-25 3.89304473e-09] [ 2.56559987e-25 5.12848984e-25 3.89304473e-09] [-2.56559987e-25 -5.12848984e-25 -3.89304473e-09] [ 2.56559987e-25 5.12848984e-25 3.89304473e-09] [-2.56559987e-25 -5.12848984e-25 -3.89304473e-09] [ 2.56559987e-25 5.12848984e-25 3.89304473e-09] [-2.56559987e-25 -5.12848984e-25 -3.89304473e-09] [ 6.49772332e-25 2.89957734e-09 2.47261022e-09] [-2.51110764e-09 -1.44978867e-09 2.47261022e-09] [ 2.51110764e-09 -1.44978867e-09 2.47261022e-09] [ 2.51110764e-09 1.44978867e-09 -2.47261022e-09] [-6.49772332e-25 -2.89957734e-09 -2.47261022e-09] [-2.51110764e-09 1.44978867e-09 -2.47261022e-09] [ 8.09482377e-25 2.89957734e-09 2.47261022e-09] [-2.51110764e-09 -1.44978867e-09 2.47261022e-09] [ 2.51110764e-09 -1.44978867e-09 2.47261022e-09] [ 2.51110764e-09 1.44978867e-09 -2.47261022e-09] [-8.09482377e-25 -2.89957734e-09 -2.47261022e-09] [-2.51110764e-09 1.44978867e-09 -2.47261022e-09] [ 1.27015779e-24 2.89957734e-09 2.47261022e-09] [-2.51110764e-09 -1.44978867e-09 2.47261022e-09] [ 2.51110764e-09 -1.44978867e-09 2.47261022e-09] [ 2.51110764e-09 1.44978867e-09 -2.47261022e-09] [-1.27015779e-24 -2.89957734e-09 -2.47261022e-09] [-2.51110764e-09 1.44978867e-09 -2.47261022e-09] [-1.06336264e-24 -2.89957734e-09 -2.47261022e-09] [ 2.51110764e-09 1.44978867e-09 -2.47261022e-09] [-2.51110764e-09 1.44978867e-09 -2.47261022e-09] [-2.51110764e-09 -1.44978867e-09 2.47261022e-09] [ 1.06336264e-24 2.89957734e-09 2.47261022e-09] [ 2.51110764e-09 -1.44978867e-09 2.47261022e-09] [-1.89096917e-25 -2.89957734e-09 -2.47261022e-09] [ 2.51110764e-09 1.44978867e-09 -2.47261022e-09] [-2.51110764e-09 1.44978867e-09 -2.47261022e-09] [-2.51110764e-09 -1.44978867e-09 2.47261022e-09] [ 1.89096917e-25 2.89957734e-09 2.47261022e-09] [ 2.51110764e-09 -1.44978867e-09 2.47261022e-09] [-1.01627753e-24 -2.89957734e-09 -2.47261022e-09] [ 2.51110764e-09 1.44978867e-09 -2.47261022e-09] [-2.51110764e-09 1.44978867e-09 -2.47261022e-09] [-2.51110764e-09 -1.44978867e-09 2.47261022e-09] [ 1.01627753e-24 2.89957734e-09 2.47261022e-09] [ 2.51110764e-09 -1.44978867e-09 2.47261022e-09]] stress = [ 2.64634536e-11 2.64634536e-11 7.35741446e-12 -4.40727742e-27 -2.06298003e-27 -1.36018543e-27] energy per atom = -0.6001146643669304 =============================================== 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