element(s):
['N']
AFLOW prototype label:
A_cI20_217_ce
Parameter names:
['a', 'x1', 'x2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.878', '0.63332537', '0.28144238']
model name:
Sim_LAMMPS_Polymorphic_NordAlbeErhart_2003_GaN__SM_333071728528_000
==== Building ASE atoms object with: ====
representative atom symbols = ['N', 'N']
representative atom coordinates = [[0.13332537 0.13332537 0.13332537]
[0.28144238 0. 0. ]]
spacegroup = 217
cell = [[5.878, 0, 0], [0, 5.878, 0], [0, 0, 5.878]]
=========================================
Step Time Energy fmax
BFGS: 0 15:59:01 -35.659454 29.519651
BFGS: 1 15:59:01 -48.539046 9.196989
BFGS: 2 15:59:01 -52.428674 7.328028
BFGS: 3 15:59:01 -53.396209 1.970546
BFGS: 4 15:59:01 -53.526444 2.104311
BFGS: 5 15:59:01 -54.497165 3.006254
BFGS: 6 15:59:01 -52.444506 7.159735
BFGS: 7 15:59:01 -54.880955 1.854931
BFGS: 8 15:59:01 -55.031499 1.810686
BFGS: 9 15:59:01 -55.310035 1.709858
BFGS: 10 15:59:01 -55.562647 1.656778
BFGS: 11 15:59:01 -55.806388 1.619033
BFGS: 12 15:59:01 -56.046706 1.588658
BFGS: 13 15:59:01 -56.285245 1.560090
BFGS: 14 15:59:01 -56.522156 1.772029
BFGS: 15 15:59:01 -56.756839 1.968694
BFGS: 16 15:59:01 -56.988236 2.122912
BFGS: 17 15:59:01 -57.214967 2.236220
BFGS: 18 15:59:01 -57.435411 2.309736
BFGS: 19 15:59:01 -57.647798 2.344122
BFGS: 20 15:59:01 -57.850229 2.339589
BFGS: 21 15:59:01 -58.040744 2.296969
BFGS: 22 15:59:01 -58.217319 2.216174
BFGS: 23 15:59:01 -58.377909 2.097386
BFGS: 24 15:59:01 -58.520448 1.940330
BFGS: 25 15:59:01 -58.642855 1.744136
BFGS: 26 15:59:01 -58.743030 1.507393
BFGS: 27 15:59:01 -58.818820 1.226790
BFGS: 28 15:59:01 -58.867926 0.894598
BFGS: 29 15:59:01 -58.887463 0.483828
BFGS: 30 15:59:01 -58.888740 0.509057
BFGS: 31 15:59:01 -58.892435 0.232857
BFGS: 32 15:59:01 -58.896277 0.029437
BFGS: 33 15:59:01 -58.896430 0.000270
BFGS: 34 15:59:01 -58.896430 0.000006
BFGS: 35 15:59:02 -58.896430 0.000000
Minimization converged after 35 steps.
Maximum force component: 8.164700045683782e-09 eV/Angstrom
Maximum stress component: 1.705852547803499e-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']
basis = [[1.34097646e-01 1.34097646e-01 1.34097646e-01]
[8.65902354e-01 8.65902354e-01 1.34097646e-01]
[8.65902354e-01 1.34097646e-01 8.65902354e-01]
[1.34097646e-01 8.65902354e-01 8.65902354e-01]
[6.34097646e-01 6.34097646e-01 6.34097646e-01]
[3.65902354e-01 3.65902354e-01 6.34097646e-01]
[3.65902354e-01 6.34097646e-01 3.65902354e-01]
[6.34097646e-01 3.65902354e-01 3.65902354e-01]
[3.06592085e-01 3.32321510e-33 0.00000000e+00]
[6.93407915e-01 0.00000000e+00 0.00000000e+00]
[0.00000000e+00 3.06592085e-01 3.35041168e-33]
[0.00000000e+00 6.93407915e-01 0.00000000e+00]
[3.32722733e-33 0.00000000e+00 3.06592085e-01]
[0.00000000e+00 0.00000000e+00 6.93407915e-01]
[8.06592085e-01 5.00000000e-01 5.00000000e-01]
[1.93407915e-01 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 8.06592085e-01 5.00000000e-01]
[5.00000000e-01 1.93407915e-01 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 8.06592085e-01]
[5.00000000e-01 5.00000000e-01 1.93407915e-01]]
cellpar = Cell([[6.208205246193548, 1.8425596848877298e-32, 1.479268575440677e-32], [6.907681536250249e-33, 6.208205246193548, 6.398820277425632e-18], [9.988658426968905e-33, 6.398820277425645e-18, 6.208205246193548]])
forces = [[ 3.20500152e-09 3.20500152e-09 3.20500152e-09]
[-3.20500152e-09 -3.20500152e-09 3.20500152e-09]
[-3.20500152e-09 3.20500152e-09 -3.20500152e-09]
[ 3.20500152e-09 -3.20500152e-09 -3.20500152e-09]
[ 3.20500152e-09 3.20500152e-09 3.20500152e-09]
[-3.20500152e-09 -3.20500152e-09 3.20500152e-09]
[-3.20500152e-09 3.20500152e-09 -3.20500152e-09]
[ 3.20500152e-09 -3.20500152e-09 -3.20500152e-09]
[-8.16470005e-09 2.55073459e-32 1.27536729e-31]
[ 8.16470005e-09 -5.10146917e-32 1.94545504e-41]
[-1.02029384e-31 -8.16470005e-09 -8.41538676e-27]
[-2.55073459e-32 8.16470005e-09 8.41533574e-27]
[-1.27536730e-32 -8.41543777e-27 -8.16470005e-09]
[-5.10146918e-32 8.41538676e-27 8.16470005e-09]
[-8.16470005e-09 -2.55073459e-32 1.53044075e-31]
[ 8.16470005e-09 -5.10146917e-32 1.94545504e-41]
[-1.02029384e-31 -8.16470005e-09 -8.41538676e-27]
[ 9.08461391e-42 8.16470005e-09 8.41538676e-27]
[-1.31365502e-41 -8.41524647e-27 -8.16470005e-09]
[ 6.37683648e-33 8.41539951e-27 8.16470005e-09]]
stress = [ 1.70585255e-10 1.70585255e-10 1.70585255e-10 -1.67833831e-27
-1.70563875e-33 2.93297926e-49]
energy per atom = -2.944821485924883
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0