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_KinaciHaskinsSevik_2012_BNC__MO_105008013807_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 14:58:07 -46.245002 3.945618 BFGS: 1 14:58:07 -56.642391 4.716884 BFGS: 2 14:58:07 -69.003231 5.583066 BFGS: 3 14:58:07 -83.538555 6.528131 BFGS: 4 14:58:07 -100.400565 7.516836 BFGS: 5 14:58:07 -119.625171 8.484272 BFGS: 6 14:58:07 -141.044021 9.321607 BFGS: 7 14:58:07 -164.143601 9.853922 BFGS: 8 14:58:07 -187.881366 9.806275 BFGS: 9 14:58:07 -210.401656 8.763490 BFGS: 10 14:58:07 -228.634873 6.109169 BFGS: 11 14:58:07 -237.691222 0.936805 BFGS: 12 14:58:08 -237.819319 0.358538 BFGS: 13 14:58:08 -237.839994 0.009096 BFGS: 14 14:58:08 -237.839999 0.003365 BFGS: 15 14:58:08 -237.840000 0.001362 Minimization stalled after 16 steps. Maximum force component: 0.0011251684230160213 eV/Angstrom Maximum stress component: 2.735310809964524e-12 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 = [[8.78806617e-34 3.14018834e-33 3.04648717e-08] [1.00000000e+00 0.00000000e+00 4.99999970e-01] [6.66666667e-01 3.33333333e-01 3.33333364e-01] [6.66666667e-01 3.33333333e-01 8.33333303e-01] [3.33333333e-01 6.66666667e-01 6.66666697e-01] [3.33333333e-01 6.66666667e-01 1.66666636e-01] [0.00000000e+00 1.01119085e-16 9.99999970e-01] [3.88342398e-17 1.01119085e-16 5.00000030e-01] [6.66666667e-01 3.33333333e-01 3.33333303e-01] [6.66666667e-01 3.33333333e-01 8.33333364e-01] [3.33333333e-01 6.66666667e-01 6.66666636e-01] [3.33333333e-01 6.66666667e-01 1.66666697e-01] [9.99999974e-01 7.58752382e-01 2.50000012e-01] [2.41247618e-01 2.41247592e-01 2.50000012e-01] [7.58752408e-01 2.59144505e-08 2.50000012e-01] [7.58752382e-01 9.99999974e-01 2.49999988e-01] [2.41247592e-01 2.41247618e-01 2.49999988e-01] [2.59144503e-08 7.58752408e-01 2.49999988e-01] [6.66666641e-01 9.20857154e-02 5.83333345e-01] [9.07914285e-01 5.74580925e-01 5.83333345e-01] [4.25419075e-01 3.33333359e-01 5.83333345e-01] [4.25419049e-01 3.33333307e-01 5.83333322e-01] [9.07914259e-01 5.74580951e-01 5.83333322e-01] [6.66666693e-01 9.20857413e-02 5.83333322e-01] [3.33333307e-01 4.25419049e-01 9.16666678e-01] [5.74580951e-01 9.07914259e-01 9.16666678e-01] [9.20857413e-02 6.66666693e-01 9.16666678e-01] [9.20857154e-02 6.66666641e-01 9.16666655e-01] [5.74580925e-01 9.07914285e-01 9.16666655e-01] [3.33333359e-01 4.25419075e-01 9.16666655e-01] [2.59144504e-08 2.41247618e-01 7.49999988e-01] [7.58752382e-01 7.58752408e-01 7.49999988e-01] [2.41247592e-01 9.99999974e-01 7.49999988e-01] [2.41247618e-01 2.59144503e-08 7.50000012e-01] [7.58752408e-01 7.58752382e-01 7.50000012e-01] [9.99999974e-01 2.41247592e-01 7.50000012e-01] [6.66666693e-01 5.74580951e-01 8.33333217e-02] [4.25419049e-01 9.20857413e-02 8.33333217e-02] [9.07914259e-01 3.33333307e-01 8.33333217e-02] [9.07914285e-01 3.33333359e-01 8.33333449e-02] [4.25419075e-01 9.20857154e-02 8.33333449e-02] [6.66666641e-01 5.74580925e-01 8.33333449e-02] [3.33333359e-01 9.07914285e-01 4.16666655e-01] [9.20857154e-02 4.25419075e-01 4.16666655e-01] [5.74580925e-01 6.66666641e-01 4.16666655e-01] [5.74580951e-01 6.66666693e-01 4.16666678e-01] [9.20857413e-02 4.25419049e-01 4.16666678e-01] [3.33333307e-01 9.07914259e-01 4.16666678e-01]] cellpar = Cell([[10.137275201758802, -5.866270421607603e-19, -5.132928404635774e-34], [-5.068637600879401, 8.779137849877138, -8.545612970492237e-34], [-6.338881109313927e-34, 5.393357952589207e-31, 13.683141456743794]]) forces = [[ 5.21247908e-38 -4.43497283e-35 -1.12516842e-03] [-5.21247908e-38 4.43497283e-35 1.12516842e-03] [ 5.21247908e-38 -4.43497283e-35 -1.12516842e-03] [-5.21247908e-38 4.43497283e-35 1.12516842e-03] [ 5.21247908e-38 -4.43497283e-35 -1.12516842e-03] [-1.94369152e-31 4.43497283e-35 1.12516842e-03] [-5.21247908e-38 4.43497283e-35 1.12516842e-03] [ 5.21247908e-38 -4.43497283e-35 -1.12516842e-03] [-5.21247908e-38 4.43497283e-35 1.12516842e-03] [ 5.21247908e-38 -4.43497283e-35 -1.12516842e-03] [-5.21247908e-38 4.43497283e-35 1.12516842e-03] [ 1.94369152e-31 -4.43497283e-35 -1.12516842e-03] [-7.04417050e-04 -4.06695373e-04 1.09437779e-03] [ 7.04417050e-04 -4.06695373e-04 1.09437779e-03] [-1.13741943e-19 8.13390747e-04 1.09437779e-03] [ 1.13741943e-19 -8.13390747e-04 -1.09437779e-03] [-7.04417050e-04 4.06695373e-04 -1.09437779e-03] [ 7.04417050e-04 4.06695373e-04 -1.09437779e-03] [-7.04417050e-04 -4.06695373e-04 1.09437779e-03] [ 7.04417050e-04 -4.06695373e-04 1.09437779e-03] [-8.47764632e-20 8.13390747e-04 1.09437779e-03] [ 8.47764632e-20 -8.13390747e-04 -1.09437779e-03] [-7.04417050e-04 4.06695373e-04 -1.09437779e-03] [ 7.04417050e-04 4.06695373e-04 -1.09437779e-03] [-7.04417050e-04 -4.06695373e-04 1.09437779e-03] [ 7.04417050e-04 -4.06695373e-04 1.09437779e-03] [-4.50490947e-20 8.13390747e-04 1.09437779e-03] [ 4.50490947e-20 -8.13390747e-04 -1.09437779e-03] [-7.04417050e-04 4.06695373e-04 -1.09437779e-03] [ 7.04417050e-04 4.06695373e-04 -1.09437779e-03] [ 7.04417050e-04 4.06695373e-04 -1.09437779e-03] [-7.04417050e-04 4.06695373e-04 -1.09437779e-03] [-2.36437540e-20 -8.13390747e-04 -1.09437779e-03] [ 2.36437540e-20 8.13390747e-04 1.09437779e-03] [ 7.04417050e-04 -4.06695373e-04 1.09437779e-03] [-7.04417050e-04 -4.06695373e-04 1.09437779e-03] [ 7.04417050e-04 4.06695373e-04 -1.09437779e-03] [-7.04417050e-04 4.06695373e-04 -1.09437779e-03] [ 1.53469312e-19 -8.13390747e-04 -1.09437779e-03] [-1.53469312e-19 8.13390747e-04 1.09437779e-03] [ 7.04417050e-04 -4.06695373e-04 1.09437779e-03] [-7.04417050e-04 -4.06695373e-04 1.09437779e-03] [ 7.04417050e-04 4.06695373e-04 -1.09437779e-03] [-7.04417050e-04 4.06695373e-04 -1.09437779e-03] [-1.32063971e-19 -8.13390747e-04 -1.09437779e-03] [ 1.32063971e-19 8.13390747e-04 1.09437779e-03] [ 7.04417050e-04 -4.06695373e-04 1.09437779e-03] [-7.04417050e-04 -4.06695373e-04 1.09437779e-03]] stress = [-2.73531081e-12 -2.73531081e-12 -5.14468545e-13 -3.34011150e-38 -1.92841908e-38 1.90789104e-28] energy per atom = -4.954999994193101 =============================================== ==== 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 14:58:11 -46.175899 3.939759 BFGS: 1 14:58:11 -56.562169 4.710235 BFGS: 2 14:58:11 -68.911174 5.575698 BFGS: 3 14:58:11 -83.434368 6.520215 BFGS: 4 14:58:11 -100.284619 7.508729 BFGS: 5 14:58:11 -119.498248 8.477638 BFGS: 6 14:58:11 -140.903494 9.317327 BFGS: 7 14:58:11 -163.993632 9.851993 BFGS: 8 14:58:11 -187.731977 9.808635 BFGS: 9 14:58:11 -210.270929 8.773086 BFGS: 10 14:58:11 -228.548420 6.132676 BFGS: 11 14:58:11 -237.675270 0.980566 BFGS: 12 14:58:11 -237.816748 0.375298 BFGS: 13 14:58:11 -237.839993 0.007413 Minimization stalled after 14 steps. Maximum force component: 0.0074221005014626015 eV/Angstrom Maximum stress component: 1.4716958568683203e-10 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 4.76975164e-07] [4.04180308e-17 9.58354518e-17 4.99999523e-01] [6.66666667e-01 3.33333333e-01 3.33333810e-01] [6.66666667e-01 3.33333333e-01 8.33332856e-01] [3.33333333e-01 6.66666667e-01 6.66667144e-01] [3.33333333e-01 6.66666667e-01 1.66666190e-01] [1.79897864e-16 3.04826159e-16 9.99999523e-01] [1.43809785e-16 2.17650610e-16 5.00000477e-01] [6.66666667e-01 3.33333333e-01 3.33332856e-01] [6.66666667e-01 3.33333333e-01 8.33333810e-01] [3.33333333e-01 6.66666667e-01 6.66666190e-01] [3.33333333e-01 6.66666667e-01 1.66667144e-01] [7.58552738e-01 2.06579250e-07 7.49999694e-01] [9.99999793e-01 7.58552532e-01 7.49999694e-01] [2.41447468e-01 2.41447262e-01 7.49999694e-01] [2.06579249e-07 7.58552738e-01 7.50000306e-01] [7.58552532e-01 9.99999793e-01 7.50000306e-01] [2.41447262e-01 2.41447468e-01 7.50000306e-01] [4.25219405e-01 3.33333540e-01 8.33330277e-02] [6.66666460e-01 9.18858650e-02 8.33330277e-02] [9.08114135e-01 5.74780595e-01 8.33330277e-02] [6.66666873e-01 9.18860716e-02 8.33336390e-02] [4.25219198e-01 3.33333127e-01 8.33336390e-02] [9.08113928e-01 5.74780802e-01 8.33336390e-02] [9.18860716e-02 6.66666873e-01 4.16666361e-01] [3.33333127e-01 4.25219198e-01 4.16666361e-01] [5.74780802e-01 9.08113928e-01 4.16666361e-01] [3.33333540e-01 4.25219405e-01 4.16666972e-01] [9.18858650e-02 6.66666460e-01 4.16666972e-01] [5.74780595e-01 9.08114135e-01 4.16666972e-01] [2.41447262e-01 9.99999793e-01 2.50000306e-01] [2.06579249e-07 2.41447468e-01 2.50000306e-01] [7.58552532e-01 7.58552738e-01 2.50000306e-01] [9.99999793e-01 2.41447262e-01 2.49999694e-01] [2.41447468e-01 2.06579250e-07 2.49999694e-01] [7.58552738e-01 7.58552532e-01 2.49999694e-01] [9.08113928e-01 3.33333127e-01 5.83333639e-01] [6.66666873e-01 5.74780802e-01 5.83333639e-01] [4.25219198e-01 9.18860716e-02 5.83333639e-01] [6.66666460e-01 5.74780595e-01 5.83333028e-01] [9.08114135e-01 3.33333540e-01 5.83333028e-01] [4.25219405e-01 9.18858650e-02 5.83333028e-01] [5.74780595e-01 6.66666460e-01 9.16666972e-01] [3.33333540e-01 9.08114135e-01 9.16666972e-01] [9.18858650e-02 4.25219405e-01 9.16666972e-01] [3.33333127e-01 9.08113928e-01 9.16666361e-01] [5.74780802e-01 6.66666873e-01 9.16666361e-01] [9.18860716e-02 4.25219198e-01 9.16666361e-01]] cellpar = Cell([[9.809882321817055, 1.9312336895086315e-18, 8.3340826713780465e-19], [-4.9049411609085265, 8.495607298829436, 1.4272273111418697e-18], [8.888924637230402e-16, 1.778417935577864e-15, 13.419794574247684]]) forces = [[ 4.91620730e-19 9.83591558e-19 7.42210050e-03] [-4.91620730e-19 -9.83591558e-19 -7.42210050e-03] [ 4.91620730e-19 9.83591558e-19 7.42210050e-03] [-4.91620730e-19 -9.83591558e-19 -7.42210050e-03] [ 4.91620730e-19 9.83591558e-19 7.42210050e-03] [-4.91620730e-19 -9.83591558e-19 -7.42210050e-03] [-4.91620730e-19 -9.83591558e-19 -7.42210050e-03] [ 4.91620730e-19 9.83591558e-19 7.42210050e-03] [-4.91620730e-19 -9.83591558e-19 -7.42210050e-03] [ 4.91620730e-19 9.83591558e-19 7.42210050e-03] [-4.91620730e-19 -9.83591558e-19 -7.42210050e-03] [ 4.91620730e-19 9.83591558e-19 7.42210050e-03] [ 2.42176375e-19 5.21036960e-03 3.65070785e-03] [-4.51231244e-03 -2.60518480e-03 3.65070785e-03] [ 4.51231244e-03 -2.60518480e-03 3.65070785e-03] [ 4.51231244e-03 2.60518480e-03 -3.65070785e-03] [-2.42176375e-19 -5.21036960e-03 -3.65070785e-03] [-4.51231244e-03 2.60518480e-03 -3.65070785e-03] [ 1.20765203e-18 5.21036960e-03 3.65070785e-03] [-4.51231244e-03 -2.60518480e-03 3.65070785e-03] [ 4.51231244e-03 -2.60518480e-03 3.65070785e-03] [ 4.51231244e-03 2.60518480e-03 -3.65070785e-03] [-1.20765203e-18 -5.21036960e-03 -3.65070785e-03] [-4.51231244e-03 2.60518480e-03 -3.65070785e-03] [-9.33905771e-20 5.21036960e-03 3.65070785e-03] [-4.51231244e-03 -2.60518480e-03 3.65070785e-03] [ 4.51231244e-03 -2.60518480e-03 3.65070785e-03] [ 4.51231244e-03 2.60518480e-03 -3.65070785e-03] [ 9.33905771e-20 -5.21036960e-03 -3.65070785e-03] [-4.51231244e-03 2.60518480e-03 -3.65070785e-03] [-2.42176375e-19 -5.21036960e-03 -3.65070785e-03] [ 4.51231244e-03 2.60518480e-03 -3.65070785e-03] [-4.51231244e-03 2.60518480e-03 -3.65070785e-03] [-4.51231244e-03 -2.60518480e-03 3.65070785e-03] [ 2.42176375e-19 5.21036960e-03 3.65070785e-03] [ 4.51231244e-03 -2.60518480e-03 3.65070785e-03] [-7.73971161e-19 -5.21036960e-03 -3.65070785e-03] [ 4.51231244e-03 2.60518480e-03 -3.65070785e-03] [-4.51231244e-03 2.60518480e-03 -3.65070785e-03] [-4.51231244e-03 -2.60518480e-03 3.65070785e-03] [ 7.73971161e-19 5.21036960e-03 3.65070785e-03] [ 4.51231244e-03 -2.60518480e-03 3.65070785e-03] [-3.40290292e-19 -5.21036960e-03 -3.65070785e-03] [ 4.51231244e-03 2.60518480e-03 -3.65070785e-03] [-4.51231244e-03 2.60518480e-03 -3.65070785e-03] [-4.51231244e-03 -2.60518480e-03 3.65070785e-03] [ 3.40290292e-19 5.21036960e-03 3.65070785e-03] [ 4.51231244e-03 -2.60518480e-03 3.65070785e-03]] stress = [-1.47169586e-10 -1.47169586e-10 -2.77712385e-11 2.28843132e-26 1.09196534e-26 -3.44155402e-26] energy per atom = -4.954999850188698 ===============================================