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 14:58:07 -237.832091 0.236304
BFGS: 1 14:58:07 -237.824568 0.334479
BFGS: 2 14:58:07 -237.840000 0.002845
BFGS: 3 14:58:07 -237.840001 0.000311
BFGS: 4 14:58:07 -237.840001 0.000428
BFGS: 5 14:58:07 -237.840001 0.000000
Minimization converged after 5 steps.
Maximum force component: 8.032446411713563e-09 eV/Angstrom
Maximum stress component: 5.4805492774069515e-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([[10.142262349036804, 1.6717502890516896e-20, -3.771015923563453e-36], [-5.071131174518402, 8.783456846112308, -6.25367143327136e-36], [-3.510522277537236e-36, 5.413099315986537e-31, 13.699677624173777]])
forces = [[-1.11122698e-31 1.92470159e-31 -8.03244641e-09]
[ 2.22245396e-31 3.28586109e-40 8.03244641e-09]
[-1.11122698e-31 1.92470159e-31 -8.03244641e-09]
[ 2.22245396e-31 3.17382871e-40 8.03244641e-09]
[-1.11122698e-31 1.92470159e-31 -8.03244641e-09]
[ 2.22245396e-31 2.72569920e-40 8.03244641e-09]
[ 1.11122698e-31 -1.92470159e-31 8.03244641e-09]
[-2.22245396e-31 -3.28586109e-40 -8.03244641e-09]
[ 1.11122698e-31 -1.92470159e-31 8.03244641e-09]
[-2.22245396e-31 -3.17382871e-40 -8.03244641e-09]
[ 1.11122698e-31 -1.92470159e-31 8.03244641e-09]
[-2.22245396e-31 -2.72569920e-40 -8.03244641e-09]
[ 1.12010514e-09 6.46693004e-10 -1.05829577e-09]
[-1.12010514e-09 6.46693004e-10 -1.05829577e-09]
[ 1.01925148e-25 -1.29338601e-09 -1.05829577e-09]
[-1.01925148e-25 1.29338601e-09 1.05829577e-09]
[ 1.12010514e-09 -6.46693004e-10 1.05829577e-09]
[-1.12010514e-09 -6.46693004e-10 1.05829577e-09]
[ 1.12010514e-09 6.46693004e-10 -1.05829577e-09]
[-1.12010514e-09 6.46693004e-10 -1.05829577e-09]
[ 1.29613240e-25 -1.29338601e-09 -1.05829577e-09]
[-1.29613240e-25 1.29338601e-09 1.05829577e-09]
[ 1.12010514e-09 -6.46693004e-10 1.05829577e-09]
[-1.12010514e-09 -6.46693004e-10 1.05829577e-09]
[ 1.12010514e-09 6.46693004e-10 -1.05829577e-09]
[-1.12010514e-09 6.46693004e-10 -1.05829577e-09]
[-1.32558097e-25 -1.29338601e-09 -1.05829577e-09]
[ 1.32558097e-25 1.29338601e-09 1.05829577e-09]
[ 1.12010514e-09 -6.46693004e-10 1.05829577e-09]
[-1.12010514e-09 -6.46693004e-10 1.05829577e-09]
[-1.12010514e-09 -6.46693004e-10 1.05829577e-09]
[ 1.12010514e-09 -6.46693004e-10 1.05829577e-09]
[ 1.47242812e-27 1.29338601e-09 1.05829577e-09]
[-1.47242812e-27 -1.29338601e-09 -1.05829577e-09]
[-1.12010514e-09 6.46693004e-10 -1.05829577e-09]
[ 1.12010514e-09 6.46693004e-10 -1.05829577e-09]
[-1.12010514e-09 -6.46693004e-10 1.05829577e-09]
[ 1.12010514e-09 -6.46693004e-10 1.05829577e-09]
[-2.33010817e-25 1.29338601e-09 1.05829577e-09]
[ 2.33010817e-25 -1.29338601e-09 -1.05829577e-09]
[-1.12010514e-09 6.46693004e-10 -1.05829577e-09]
[ 1.12010514e-09 6.46693004e-10 -1.05829577e-09]
[-1.12010514e-09 -6.46693004e-10 1.05829577e-09]
[ 1.12010514e-09 -6.46693004e-10 1.05829577e-09]
[ 1.32558097e-25 1.29338601e-09 1.05829577e-09]
[-1.32558097e-25 -1.29338601e-09 -1.05829577e-09]
[-1.12010514e-09 6.46693004e-10 -1.05829577e-09]
[ 1.12010514e-09 6.46693004e-10 -1.05829577e-09]]
stress = [ 8.19388078e-12 8.19388078e-12 5.48054928e-11 6.26141722e-42
2.28117773e-42 -2.50260387e-27]
energy per atom = -4.955000017080315
===============================================
==== 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 14:58:15 -237.827464 0.294312
BFGS: 1 14:58:16 -237.815638 0.417893
BFGS: 2 14:58:16 -237.839998 0.004630
BFGS: 3 14:58:16 -237.840001 0.000527
BFGS: 4 14:58:17 -237.840001 0.000727
BFGS: 5 14:58:17 -237.840001 0.000000
BFGS: 6 14:58:17 -237.840001 0.000000
Minimization converged after 6 steps.
Maximum force component: 3.922195901395753e-12 eV/Angstrom
Maximum stress component: 4.1502691294140566e-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, 7.527711622796937e-20, 7.808247386568244e-21], [-4.9072779390082975, 8.49965471722425, 1.3376835247715e-20], [8.881851166720978e-16, 1.776376172026432e-15, 13.436443069206437]])
forces = [[-2.59267725e-28 -5.18537183e-28 -3.92219590e-12]
[ 2.59267725e-28 5.18537183e-28 3.92219590e-12]
[-2.59267725e-28 -5.18537183e-28 -3.92219590e-12]
[ 2.59267725e-28 5.18537183e-28 3.92219590e-12]
[-2.59267725e-28 -5.18537183e-28 -3.92219590e-12]
[ 2.59267725e-28 5.18537183e-28 3.92219590e-12]
[ 2.59267725e-28 5.18537183e-28 3.92219590e-12]
[-2.59267725e-28 -5.18537183e-28 -3.92219590e-12]
[ 2.59267725e-28 5.18537183e-28 3.92219590e-12]
[-2.59267725e-28 -5.18537183e-28 -3.92219590e-12]
[ 2.59267725e-28 5.18537183e-28 3.92219590e-12]
[-2.59267725e-28 -5.18537183e-28 -3.92219590e-12]
[-3.00468700e-28 -1.80925614e-12 -1.53793028e-12]
[ 1.56686178e-12 9.04628069e-13 -1.53793028e-12]
[-1.56686178e-12 9.04628069e-13 -1.53793028e-12]
[-1.56686178e-12 -9.04628069e-13 1.53793028e-12]
[ 3.00468700e-28 1.80925614e-12 1.53793028e-12]
[ 1.56686178e-12 -9.04628069e-13 1.53793028e-12]
[-2.54662870e-28 -1.80925614e-12 -1.53793028e-12]
[ 1.56686178e-12 9.04628069e-13 -1.53793028e-12]
[-1.56686178e-12 9.04628069e-13 -1.53793028e-12]
[-1.56686178e-12 -9.04628069e-13 1.53793028e-12]
[ 2.54662870e-28 1.80925614e-12 1.53793028e-12]
[ 1.56686178e-12 -9.04628069e-13 1.53793028e-12]
[-2.54662870e-28 -1.80925614e-12 -1.53793028e-12]
[ 1.56686178e-12 9.04628069e-13 -1.53793028e-12]
[-1.56686178e-12 9.04628069e-13 -1.53793028e-12]
[-1.56686178e-12 -9.04628069e-13 1.53793028e-12]
[ 2.54662870e-28 1.80925614e-12 1.53793028e-12]
[ 1.56686178e-12 -9.04628069e-13 1.53793028e-12]
[ 2.54662870e-28 1.80925614e-12 1.53793028e-12]
[-1.56686178e-12 -9.04628069e-13 1.53793028e-12]
[ 1.56686178e-12 -9.04628069e-13 1.53793028e-12]
[ 1.56686178e-12 9.04628069e-13 -1.53793028e-12]
[-2.54662870e-28 -1.80925614e-12 -1.53793028e-12]
[-1.56686178e-12 9.04628069e-13 -1.53793028e-12]
[ 2.54662870e-28 1.80925614e-12 1.53793028e-12]
[-1.56686178e-12 -9.04628069e-13 1.53793028e-12]
[ 1.56686178e-12 -9.04628069e-13 1.53793028e-12]
[ 1.56686178e-12 9.04628069e-13 -1.53793028e-12]
[-2.54662870e-28 -1.80925614e-12 -1.53793028e-12]
[-1.56686178e-12 9.04628069e-13 -1.53793028e-12]
[ 3.00468700e-28 1.80925614e-12 1.53793028e-12]
[-1.56686178e-12 -9.04628069e-13 1.53793028e-12]
[ 1.56686178e-12 -9.04628069e-13 1.53793028e-12]
[ 1.56686178e-12 9.04628069e-13 -1.53793028e-12]
[-3.00468700e-28 -1.80925614e-12 -1.53793028e-12]
[-1.56686178e-12 9.04628069e-13 -1.53793028e-12]]
stress = [-1.22620885e-14 -1.22620885e-14 -4.15026913e-14 6.73047796e-30
2.57889935e-30 -2.03202696e-30]
energy per atom = -4.955000017080316
===============================================
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