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_BereSerra_2006_GaN__SM_518345582208_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 16:43:51 -26.789246 2.252432
BFGS: 1 16:43:51 -27.803949 1.617934
BFGS: 2 16:43:51 -28.623337 0.723707
BFGS: 3 16:43:52 -28.781174 0.212154
BFGS: 4 16:43:52 -28.789432 0.123915
BFGS: 5 16:43:53 -28.797412 0.121104
BFGS: 6 16:43:54 -28.803555 0.067580
BFGS: 7 16:43:54 -28.805323 0.018852
BFGS: 8 16:43:55 -28.805499 0.003582
BFGS: 9 16:43:56 -28.805504 0.000192
BFGS: 10 16:43:56 -28.805504 0.000010
BFGS: 11 16:43:57 -28.805504 0.000000
BFGS: 12 16:43:57 -28.805504 0.000000
Minimization converged after 12 steps.
Maximum force component: 1.2379562298910327e-09 eV/Angstrom
Maximum stress component: 5.7078350910418953e-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']
basis = [[1.46840223e-01 1.46840223e-01 1.46840223e-01]
[8.53159777e-01 8.53159777e-01 1.46840223e-01]
[8.53159777e-01 1.46840223e-01 8.53159777e-01]
[1.46840223e-01 8.53159777e-01 8.53159777e-01]
[6.46840223e-01 6.46840223e-01 6.46840223e-01]
[3.53159777e-01 3.53159777e-01 6.46840223e-01]
[3.53159777e-01 6.46840223e-01 3.53159777e-01]
[6.46840223e-01 3.53159777e-01 3.53159777e-01]
[2.93680447e-01 5.13596412e-34 0.00000000e+00]
[7.06319553e-01 1.54099530e-33 0.00000000e+00]
[0.00000000e+00 2.93680447e-01 5.10688828e-34]
[0.00000000e+00 7.06319553e-01 1.54432302e-33]
[5.13580750e-34 0.00000000e+00 2.93680447e-01]
[1.54086992e-33 0.00000000e+00 7.06319553e-01]
[7.93680447e-01 5.00000000e-01 5.00000000e-01]
[2.06319553e-01 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 7.93680447e-01 5.00000000e-01]
[5.00000000e-01 2.06319553e-01 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 7.93680447e-01]
[5.00000000e-01 5.00000000e-01 2.06319553e-01]]
cellpar = Cell([[5.892561911847543, 7.140859292460352e-33, -6.613022398668343e-36], [-3.917934287185089e-34, 5.892561911847543, 1.5807235159537134e-19], [-9.942815822541405e-35, 1.5807235159537149e-19, 5.892561911847543]])
forces = [[ 1.23795623e-09 1.23795623e-09 1.23795623e-09]
[-1.23795623e-09 -1.23795623e-09 1.23795623e-09]
[-1.23795623e-09 1.23795623e-09 -1.23795623e-09]
[ 1.23795623e-09 -1.23795623e-09 -1.23795623e-09]
[ 1.23795623e-09 1.23795623e-09 1.23795623e-09]
[-1.23795623e-09 -1.23795623e-09 1.23795623e-09]
[-1.23795623e-09 1.23795623e-09 -1.23795623e-09]
[ 1.23795623e-09 -1.23795623e-09 -1.23795623e-09]
[ 4.49158958e-10 2.42104777e-32 -5.04075217e-46]
[-4.49158958e-10 -3.82071602e-32 1.39966824e-32]
[-2.98643495e-44 4.49158958e-10 1.20732333e-29]
[ 1.21052389e-32 -4.49158958e-10 -1.20702070e-29]
[ 2.42104777e-32 1.20490228e-29 4.49158958e-10]
[-5.74998846e-32 -1.20410787e-29 -4.49158958e-10]
[ 4.49158958e-10 2.72367874e-32 -7.56577429e-34]
[-4.49158958e-10 -4.84209555e-32 2.42104777e-32]
[-2.98643495e-44 4.49158958e-10 1.20732333e-29]
[ 1.43749712e-32 -4.49158958e-10 -1.20845819e-29]
[ 2.34539003e-32 1.20505359e-29 4.49158958e-10]
[-4.84209555e-32 -1.20248123e-29 -4.49158958e-10]]
stress = [-5.70783509e-11 -5.70783509e-11 -5.70783509e-11 8.20645282e-29
7.09973513e-34 -5.59513476e-52]
energy per atom = -1.440275194480633
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0