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 15:58:23 26.954849 16.853967
BFGS: 1 15:58:24 -3.616173 9.236445
BFGS: 2 15:58:25 -19.853676 4.623664
BFGS: 3 15:58:26 -27.194009 1.682213
BFGS: 4 15:58:27 -28.652960 0.478105
BFGS: 5 15:58:28 -28.801850 0.071980
BFGS: 6 15:58:29 -28.805494 0.003861
BFGS: 7 15:58:31 -28.805504 0.000167
BFGS: 8 15:58:31 -28.805504 0.000104
BFGS: 9 15:58:32 -28.805504 0.000008
BFGS: 10 15:58:33 -28.805504 0.000001
BFGS: 11 15:58:34 -28.805504 0.000000
Minimization converged after 11 steps.
Maximum force component: 6.8249226370429156e-09 eV/Angstrom
Maximum stress component: 5.1836712687423634e-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([[10.149709007653879, -2.135587845036634e-18, 7.562030836062327e-34], [-5.0748545038269395, 8.78990584164801, 1.2590473385804191e-33], [1.0151105563042845e-33, 5.442720362111682e-31, 13.724336624441394]])
forces = [[-1.03062262e-40 4.05196511e-40 6.82492264e-09]
[ 1.54845793e-40 -2.70658950e-40 -6.82492264e-09]
[-7.71704965e-41 3.60350657e-40 6.82492264e-09]
[ 7.39340257e-41 -3.15504804e-40 -6.82492264e-09]
[-2.53869652e-41 3.15504804e-40 6.82492264e-09]
[ 5.23879440e-41 -2.70658950e-40 -6.82492264e-09]
[ 1.03062262e-40 -4.05196511e-40 -6.82492264e-09]
[-1.54845793e-40 2.70658950e-40 6.82492264e-09]
[ 7.71704965e-41 -3.60350657e-40 -6.82492264e-09]
[-7.39340257e-41 3.15504804e-40 6.82492264e-09]
[ 2.53869652e-41 -3.15504804e-40 -6.82492264e-09]
[-5.23879440e-41 2.70658950e-40 6.82492264e-09]
[ 5.26910295e-09 3.04211800e-09 -4.98683447e-09]
[-5.26910295e-09 3.04211800e-09 -4.98683447e-09]
[-7.02230395e-26 -6.08423601e-09 -4.98683447e-09]
[ 7.02230395e-26 6.08423601e-09 4.98683447e-09]
[ 5.26910295e-09 -3.04211800e-09 4.98683447e-09]
[-5.26910295e-09 -3.04211800e-09 4.98683447e-09]
[ 5.26910295e-09 3.04211800e-09 -4.98683447e-09]
[-5.26910295e-09 3.04211800e-09 -4.98683447e-09]
[ 9.79232275e-25 -6.08423601e-09 -4.98683447e-09]
[-9.79232275e-25 6.08423601e-09 4.98683447e-09]
[ 5.26910295e-09 -3.04211800e-09 4.98683447e-09]
[-5.26910295e-09 -3.04211800e-09 4.98683447e-09]
[ 5.26910295e-09 3.04211800e-09 -4.98683447e-09]
[-5.26910295e-09 3.04211800e-09 -4.98683447e-09]
[-4.83813346e-25 -6.08423601e-09 -4.98683447e-09]
[ 4.83813346e-25 6.08423601e-09 4.98683447e-09]
[ 5.26910295e-09 -3.04211800e-09 4.98683447e-09]
[-5.26910295e-09 -3.04211800e-09 4.98683447e-09]
[-5.26910295e-09 -3.04211800e-09 4.98683447e-09]
[ 5.26910295e-09 -3.04211800e-09 4.98683447e-09]
[-4.09143113e-26 6.08423601e-09 4.98683447e-09]
[ 4.09143113e-26 -6.08423601e-09 -4.98683447e-09]
[-5.26910295e-09 3.04211800e-09 -4.98683447e-09]
[ 5.26910295e-09 3.04211800e-09 -4.98683447e-09]
[-5.26910295e-09 -3.04211800e-09 4.98683447e-09]
[ 5.26910295e-09 -3.04211800e-09 4.98683447e-09]
[-1.39282258e-24 6.08423601e-09 4.98683447e-09]
[ 1.39282258e-24 -6.08423601e-09 -4.98683447e-09]
[-5.26910295e-09 3.04211800e-09 -4.98683447e-09]
[ 5.26910295e-09 3.04211800e-09 -4.98683447e-09]
[-5.26910295e-09 -3.04211800e-09 4.98683447e-09]
[ 5.26910295e-09 -3.04211800e-09 4.98683447e-09]
[ 7.06088048e-25 6.08423601e-09 4.98683447e-09]
[-7.06088048e-25 -6.08423601e-09 -4.98683447e-09]
[-5.26910295e-09 3.04211800e-09 -4.98683447e-09]
[ 5.26910295e-09 3.04211800e-09 -4.98683447e-09]]
stress = [5.18367127e-11 5.18367127e-11 1.95253161e-11 2.91822919e-43
8.09180668e-43 1.31776779e-26]
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 15:58:43 26.660198 16.774343
BFGS: 1 15:58:44 -3.789954 9.191699
BFGS: 2 15:58:45 -19.944414 4.589881
BFGS: 3 15:58:46 -27.216611 1.669201
BFGS: 4 15:58:47 -28.656222 0.472880
BFGS: 5 15:58:47 -28.801973 0.070795
BFGS: 6 15:58:48 -28.805494 0.003777
BFGS: 7 15:58:49 -28.805504 0.000190
BFGS: 8 15:58:50 -28.805504 0.000115
BFGS: 9 15:58:51 -28.805504 0.000007
BFGS: 10 15:58:51 -28.805504 0.000000
BFGS: 11 15:58:52 -28.805504 0.000000
Minimization converged after 11 steps.
Maximum force component: 3.89306983325121e-09 eV/Angstrom
Maximum stress component: 2.646348265736516e-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, -3.060643681082271e-18, -1.2287363614418985e-18], [-4.910758450571112, 8.505683140087388, -2.106602442037106e-18], [8.871221741098995e-16, 1.773307326973823e-15, 13.461203897936615]])
forces = [[-2.56561642e-25 -5.12852291e-25 -3.89306983e-09]
[ 2.56561642e-25 5.12852291e-25 3.89306983e-09]
[-2.56561642e-25 -5.12852291e-25 -3.89306983e-09]
[ 2.56561642e-25 5.12852291e-25 3.89306983e-09]
[-2.56561642e-25 -5.12852291e-25 -3.89306983e-09]
[ 2.56561642e-25 5.12852291e-25 3.89306983e-09]
[ 2.56561642e-25 5.12852291e-25 3.89306983e-09]
[-2.56561642e-25 -5.12852291e-25 -3.89306983e-09]
[ 2.56561642e-25 5.12852291e-25 3.89306983e-09]
[-2.56561642e-25 -5.12852291e-25 -3.89306983e-09]
[ 2.56561642e-25 5.12852291e-25 3.89306983e-09]
[-2.56561642e-25 -5.12852291e-25 -3.89306983e-09]
[ 2.80650414e-25 2.89958053e-09 2.47261294e-09]
[-2.51111040e-09 -1.44979026e-09 2.47261294e-09]
[ 2.51111040e-09 -1.44979026e-09 2.47261294e-09]
[ 2.51111040e-09 1.44979026e-09 -2.47261294e-09]
[-2.80650414e-25 -2.89958053e-09 -2.47261294e-09]
[-2.51111040e-09 1.44979026e-09 -2.47261294e-09]
[ 7.41325828e-25 2.89958053e-09 2.47261294e-09]
[-2.51111040e-09 -1.44979026e-09 2.47261294e-09]
[ 2.51111040e-09 -1.44979026e-09 2.47261294e-09]
[ 2.51111040e-09 1.44979026e-09 -2.47261294e-09]
[-7.41325828e-25 -2.89958053e-09 -2.47261294e-09]
[-2.51111040e-09 1.44979026e-09 -2.47261294e-09]
[ 1.15491613e-24 2.89958053e-09 2.47261294e-09]
[-2.51111040e-09 -1.44979026e-09 2.47261294e-09]
[ 2.51111040e-09 -1.44979026e-09 2.47261294e-09]
[ 2.51111040e-09 1.44979026e-09 -2.47261294e-09]
[-1.15491613e-24 -2.89958053e-09 -2.47261294e-09]
[-2.51111040e-09 1.44979026e-09 -2.47261294e-09]
[-9.48120981e-25 -2.89958053e-09 -2.47261294e-09]
[ 2.51111040e-09 1.44979026e-09 -2.47261294e-09]
[-2.51111040e-09 1.44979026e-09 -2.47261294e-09]
[-2.51111040e-09 -1.44979026e-09 2.47261294e-09]
[ 9.48120981e-25 2.89958053e-09 2.47261294e-09]
[ 2.51111040e-09 -1.44979026e-09 2.47261294e-09]
[-7.41325828e-25 -2.89958053e-09 -2.47261294e-09]
[ 2.51111040e-09 1.44979026e-09 -2.47261294e-09]
[-2.51111040e-09 1.44979026e-09 -2.47261294e-09]
[-2.51111040e-09 -1.44979026e-09 2.47261294e-09]
[ 7.41325828e-25 2.89958053e-09 2.47261294e-09]
[ 2.51111040e-09 -1.44979026e-09 2.47261294e-09]
[-1.15491613e-24 -2.89958053e-09 -2.47261294e-09]
[ 2.51111040e-09 1.44979026e-09 -2.47261294e-09]
[-2.51111040e-09 1.44979026e-09 -2.47261294e-09]
[-2.51111040e-09 -1.44979026e-09 2.47261294e-09]
[ 1.15491613e-24 2.89958053e-09 2.47261294e-09]
[ 2.51111040e-09 -1.44979026e-09 2.47261294e-09]]
stress = [ 2.64634827e-11 2.64634827e-11 7.35725596e-12 -4.40726293e-27
-2.06297507e-27 9.15682266e-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