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: SW_BereSerra_2006_GaN__MO_861114678890_001 ==== 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 15:51:27 26.954849 16.8540 BFGS: 1 15:51:27 -3.616176 9.2364 BFGS: 2 15:51:27 -19.853681 4.6237 BFGS: 3 15:51:27 -27.194010 1.6822 BFGS: 4 15:51:27 -28.652961 0.4781 BFGS: 5 15:51:27 -28.801850 0.0720 BFGS: 6 15:51:28 -28.805494 0.0039 BFGS: 7 15:51:28 -28.805504 0.0002 BFGS: 8 15:51:28 -28.805504 0.0001 BFGS: 9 15:51:28 -28.805504 0.0000 BFGS: 10 15:51:28 -28.805504 0.0000 BFGS: 11 15:51:28 -28.805504 0.0000 Minimization converged after 11 steps. Maximum force component: 7.352892604193871e-09 eV/Angstrom Maximum stress component: 5.691778244612065e-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 5.45994735e-02] [1.00000000e+00 0.00000000e+00 4.45400526e-01] [6.66666667e-01 3.33333333e-01 3.87932807e-01] [6.66666667e-01 3.33333333e-01 7.78733860e-01] [3.33333333e-01 6.66666667e-01 7.21266140e-01] [3.33333333e-01 6.66666667e-01 1.12067193e-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 2.78733860e-01] [6.66666667e-01 3.33333333e-01 8.87932807e-01] [3.33333333e-01 6.66666667e-01 6.12067193e-01] [3.33333333e-01 6.66666667e-01 2.21266140e-01] [9.34066842e-01 7.25785816e-01 2.84611119e-01] [2.74214184e-01 2.08281026e-01 2.84611119e-01] [7.91718974e-01 6.59331577e-02 2.84611119e-01] [7.25785816e-01 9.34066842e-01 2.15388881e-01] [2.08281026e-01 2.74214184e-01 2.15388881e-01] [6.59331577e-02 7.91718974e-01 2.15388881e-01] [6.00733509e-01 5.91191495e-02 6.17944452e-01] [9.40880850e-01 5.41614360e-01 6.17944452e-01] [4.58385640e-01 3.99266491e-01 6.17944452e-01] [3.92452483e-01 2.67400176e-01 5.48722215e-01] [8.74947693e-01 6.07547517e-01 5.48722215e-01] [7.32599824e-01 1.25052307e-01 5.48722215e-01] [2.67400176e-01 3.92452483e-01 9.51277785e-01] [6.07547517e-01 8.74947693e-01 9.51277785e-01] [1.25052307e-01 7.32599824e-01 9.51277785e-01] [5.91191495e-02 6.00733509e-01 8.82055548e-01] [5.41614360e-01 9.40880850e-01 8.82055548e-01] [3.99266491e-01 4.58385640e-01 8.82055548e-01] [6.59331577e-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 6.59331577e-02 7.84611119e-01] [7.91718974e-01 7.25785816e-01 7.84611119e-01] [9.34066842e-01 2.08281026e-01 7.84611119e-01] [7.32599824e-01 6.07547517e-01 4.87222146e-02] [3.92452483e-01 1.25052307e-01 4.87222146e-02] [8.74947693e-01 2.67400176e-01 4.87222146e-02] [9.40880850e-01 3.99266491e-01 1.17944452e-01] [4.58385640e-01 5.91191495e-02 1.17944452e-01] [6.00733509e-01 5.41614360e-01 1.17944452e-01] [3.99266491e-01 9.40880850e-01 3.82055548e-01] [5.91191495e-02 4.58385640e-01 3.82055548e-01] [5.41614360e-01 6.00733509e-01 3.82055548e-01] [6.07547517e-01 7.32599824e-01 4.51277785e-01] [1.25052307e-01 3.92452483e-01 4.51277785e-01] [2.67400176e-01 8.74947693e-01 4.51277785e-01]] cellpar = Cell([[10.149709006369818, -1.1645462102180228e-19, 7.5619768079777516e-34], [-5.074854503184909, 8.78990584053597, 1.25903834331547e-33], [1.0135317704153323e-33, 5.4425833527220565e-31, 13.724336619641818]]) forces = [[ 2.64347711e-41 2.46743693e-40 7.35289260e-09] [-5.87994782e-41 -2.69166620e-40 -7.35289260e-09] [ 7.82183024e-41 2.46743693e-40 7.35289260e-09] [-5.87994782e-41 -2.69166620e-40 -7.35289260e-09] [ 7.82183024e-41 2.46743693e-40 7.35289260e-09] [-4.90900660e-41 -2.46743693e-40 -7.35289260e-09] [-2.64347711e-41 -2.46743693e-40 -7.35289260e-09] [ 5.87994782e-41 2.69166620e-40 7.35289260e-09] [-7.82183024e-41 -2.46743693e-40 -7.35289260e-09] [ 5.87994782e-41 2.69166620e-40 7.35289260e-09] [-7.82183024e-41 -2.46743693e-40 -7.35289260e-09] [ 4.90900660e-41 2.46743693e-40 7.35289260e-09] [ 5.78558363e-09 3.34030826e-09 -5.47564702e-09] [-5.78558363e-09 3.34030826e-09 -5.47564702e-09] [ 4.45623646e-25 -6.68061653e-09 -5.47564702e-09] [-4.45623646e-25 6.68061653e-09 5.47564702e-09] [ 5.78558363e-09 -3.34030826e-09 5.47564702e-09] [-5.78558363e-09 -3.34030826e-09 5.47564702e-09] [ 5.78558363e-09 3.34030826e-09 -5.47564702e-09] [-5.78558363e-09 3.34030826e-09 -5.47564702e-09] [ 2.09998487e-24 -6.68061653e-09 -5.47564702e-09] [-2.09998487e-24 6.68061653e-09 5.47564702e-09] [ 5.78558363e-09 -3.34030826e-09 5.47564702e-09] [-5.78558363e-09 -3.34030826e-09 5.47564702e-09] [ 5.78558363e-09 3.34030826e-09 -5.47564702e-09] [-5.78558363e-09 3.34030826e-09 -5.47564702e-09] [ 2.23348944e-25 -6.68061653e-09 -5.47564702e-09] [-2.23348944e-25 6.68061653e-09 5.47564702e-09] [ 5.78558363e-09 -3.34030826e-09 5.47564702e-09] [-5.78558363e-09 -3.34030826e-09 5.47564702e-09] [-5.78558363e-09 -3.34030826e-09 5.47564702e-09] [ 5.78558363e-09 -3.34030826e-09 5.47564702e-09] [-7.48076601e-25 6.68061653e-09 5.47564702e-09] [ 7.48076601e-25 -6.68061653e-09 -5.47564702e-09] [-5.78558363e-09 3.34030826e-09 -5.47564702e-09] [ 5.78558363e-09 3.34030826e-09 -5.47564702e-09] [-5.78558363e-09 -3.34030826e-09 5.47564702e-09] [ 5.78558363e-09 -3.34030826e-09 5.47564702e-09] [-1.27280426e-24 6.68061653e-09 5.47564702e-09] [ 1.27280426e-24 -6.68061653e-09 -5.47564702e-09] [-5.78558363e-09 3.34030826e-09 -5.47564702e-09] [ 5.78558363e-09 3.34030826e-09 -5.47564702e-09] [-5.78558363e-09 -3.34030826e-09 5.47564702e-09] [ 5.78558363e-09 -3.34030826e-09 5.47564702e-09] [-1.05052956e-24 6.68061653e-09 5.47564702e-09] [ 1.05052956e-24 -6.68061653e-09 -5.47564702e-09] [-5.78558363e-09 3.34030826e-09 -5.47564702e-09] [ 5.78558363e-09 3.34030826e-09 -5.47564702e-09]] stress = [ 5.69177824e-11 5.69177824e-11 2.24747992e-11 -1.08986724e-33 -1.88770543e-33 1.68053904e-26] energy per atom = -0.6001146638018776 =============================================== ==== 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 26.660198 16.7743 BFGS: 1 15:51:30 -3.789954 9.1917 BFGS: 2 15:51:30 -19.944414 4.5899 BFGS: 3 15:51:31 -27.216612 1.6692 BFGS: 4 15:51:31 -28.656228 0.4729 BFGS: 5 15:51:31 -28.801973 0.0708 BFGS: 6 15:51:31 -28.805494 0.0038 BFGS: 7 15:51:31 -28.805504 0.0002 BFGS: 8 15:51:31 -28.805504 0.0001 BFGS: 9 15:51:31 -28.805504 0.0000 BFGS: 10 15:51:31 -28.805504 0.0000 BFGS: 11 15:51:31 -28.805504 0.0000 Minimization converged after 11 steps. Maximum force component: 4.33656257773569e-09 eV/Angstrom Maximum stress component: 3.01069047210169e-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 9.44333244e-01] [4.04180308e-17 9.58354518e-17 5.55666756e-01] [6.66666667e-01 3.33333333e-01 2.77666577e-01] [6.66666667e-01 3.33333333e-01 8.89000089e-01] [3.33333333e-01 6.66666667e-01 6.10999911e-01] [3.33333333e-01 6.66666667e-01 2.22333423e-01] [1.79897864e-16 3.04826159e-16 5.56667561e-02] [1.43809785e-16 2.17650610e-16 4.44333244e-01] [6.66666667e-01 3.33333333e-01 3.89000089e-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 1.10999911e-01] [7.25035119e-01 9.32964969e-01 7.13879972e-01] [6.70350313e-02 7.92070151e-01 7.13879972e-01] [2.07929849e-01 2.74964881e-01 7.13879972e-01] [9.32964969e-01 7.25035119e-01 7.86120028e-01] [7.92070151e-01 6.70350313e-02 7.86120028e-01] [2.74964881e-01 2.07929849e-01 7.86120028e-01] [3.91701786e-01 2.66298302e-01 4.72133054e-02] [7.33701698e-01 1.25403484e-01 4.72133054e-02] [8.74596516e-01 6.08298214e-01 4.72133054e-02] [5.99631635e-01 5.83684527e-02 1.19453361e-01] [4.58736817e-01 4.00368365e-01 1.19453361e-01] [9.41631547e-01 5.41263183e-01 1.19453361e-01] [5.83684527e-02 5.99631635e-01 3.80546639e-01] [4.00368365e-01 4.58736817e-01 3.80546639e-01] [5.41263183e-01 9.41631547e-01 3.80546639e-01] [2.66298302e-01 3.91701786e-01 4.52786695e-01] [1.25403484e-01 7.33701698e-01 4.52786695e-01] [6.08298214e-01 8.74596516e-01 4.52786695e-01] [2.74964881e-01 6.70350313e-02 2.86120028e-01] [9.32964969e-01 2.07929849e-01 2.86120028e-01] [7.92070151e-01 7.25035119e-01 2.86120028e-01] [6.70350313e-02 2.74964881e-01 2.13879972e-01] [2.07929849e-01 9.32964969e-01 2.13879972e-01] [7.25035119e-01 7.92070151e-01 2.13879972e-01] [9.41631547e-01 4.00368365e-01 6.19453361e-01] [5.99631635e-01 5.41263183e-01 6.19453361e-01] [4.58736817e-01 5.83684527e-02 6.19453361e-01] [7.33701698e-01 6.08298214e-01 5.47213305e-01] [8.74596516e-01 2.66298302e-01 5.47213305e-01] [3.91701786e-01 1.25403484e-01 5.47213305e-01] [6.08298214e-01 7.33701698e-01 9.52786695e-01] [2.66298302e-01 8.74596516e-01 9.52786695e-01] [1.25403484e-01 3.91701786e-01 9.52786695e-01] [4.00368365e-01 9.41631547e-01 8.80546639e-01] [5.41263183e-01 5.99631635e-01 8.80546639e-01] [5.83684527e-02 4.58736817e-01 8.80546639e-01]] cellpar = Cell([[9.821516901214858, -2.0092190720510684e-18, -1.2287363720432748e-18], [-4.910758450607428, 8.505683140150289, -2.106602459464684e-18], [8.871221741019546e-16, 1.7733073269510322e-15, 13.461203898179077]]) forces = [[-2.85788764e-25 -5.71275664e-25 -4.33656258e-09] [ 2.85788764e-25 5.71275664e-25 4.33656258e-09] [-2.85788764e-25 -5.71275664e-25 -4.33656258e-09] [ 2.85788764e-25 5.71275664e-25 4.33656258e-09] [-2.85788764e-25 -5.71275664e-25 -4.33656258e-09] [ 2.85788764e-25 5.71275664e-25 4.33656258e-09] [ 2.85788764e-25 5.71275664e-25 4.33656258e-09] [-2.85788764e-25 -5.71275664e-25 -4.33656258e-09] [ 2.85788764e-25 5.71275664e-25 4.33656258e-09] [-2.85788764e-25 -5.71275664e-25 -4.33656258e-09] [ 2.85788764e-25 5.71275664e-25 4.33656258e-09] [-2.85788764e-25 -5.71275664e-25 -4.33656258e-09] [ 1.01575513e-24 3.29878687e-09 2.81303555e-09] [-2.85683323e-09 -1.64939344e-09 2.81303555e-09] [ 2.85683323e-09 -1.64939344e-09 2.81303555e-09] [ 2.85683323e-09 1.64939344e-09 -2.81303555e-09] [-1.01575513e-24 -3.29878687e-09 -2.81303555e-09] [-2.85683323e-09 1.64939344e-09 -2.81303555e-09] [ 9.21584910e-25 3.29878687e-09 2.81303555e-09] [-2.85683323e-09 -1.64939344e-09 2.81303555e-09] [ 2.85683323e-09 -1.64939344e-09 2.81303555e-09] [ 2.85683323e-09 1.64939344e-09 -2.81303555e-09] [-9.21584910e-25 -3.29878687e-09 -2.81303555e-09] [-2.85683323e-09 1.64939344e-09 -2.81303555e-09] [-1.59475964e-25 3.29878687e-09 2.81303555e-09] [-2.85683323e-09 -1.64939344e-09 2.81303555e-09] [ 2.85683323e-09 -1.64939344e-09 2.81303555e-09] [ 2.85683323e-09 1.64939344e-09 -2.81303555e-09] [ 1.59475964e-25 -3.29878687e-09 -2.81303555e-09] [-2.85683323e-09 1.64939344e-09 -2.81303555e-09] [-6.02164820e-25 -3.29878687e-09 -2.81303555e-09] [ 2.85683323e-09 1.64939344e-09 -2.81303555e-09] [-2.85683323e-09 1.64939344e-09 -2.81303555e-09] [-2.85683323e-09 -1.64939344e-09 2.81303555e-09] [ 6.02164820e-25 3.29878687e-09 2.81303555e-09] [ 2.85683323e-09 -1.64939344e-09 2.81303555e-09] [-1.17546517e-24 -3.29878687e-09 -2.81303555e-09] [ 2.85683323e-09 1.64939344e-09 -2.81303555e-09] [-2.85683323e-09 1.64939344e-09 -2.81303555e-09] [-2.85683323e-09 -1.64939344e-09 2.81303555e-09] [ 1.17546517e-24 3.29878687e-09 2.81303555e-09] [ 2.85683323e-09 -1.64939344e-09 2.81303555e-09] [-6.67704648e-25 -3.29878687e-09 -2.81303555e-09] [ 2.85683323e-09 1.64939344e-09 -2.81303555e-09] [-2.85683323e-09 1.64939344e-09 -2.81303555e-09] [-2.85683323e-09 -1.64939344e-09 2.81303555e-09] [ 6.67704648e-25 3.29878687e-09 2.81303555e-09] [ 2.85683323e-09 -1.64939344e-09 2.81303555e-09]] stress = [ 3.01069047e-11 3.01069047e-11 9.10979774e-12 -5.10664013e-27 -2.37906675e-27 -7.74802421e-27] energy per atom = -0.6001146638018776 =============================================== 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