element(s):
['N']
AFLOW prototype label:
A_cP8_198_2a
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:
['5.9467', '0.062777283', '0.95474']
model name:
Sim_LAMMPS_ADP_TseplyaevStarikov_2016_UN__SM_474015477315_000
==== Building ASE atoms object with: ====
representative atom symbols = ['N', 'N']
representative atom coordinates = [[0.06277728 0.06277728 0.06277728]
[0.95474 0.95474 0.95474 ]]
spacegroup = 198
cell = [[5.9467, 0, 0], [0, 5.9467, 0], [0, 0, 5.9467]]
=========================================
Step Time Energy fmax
BFGS: 0 17:42:58 79.961703 121.088117
BFGS: 1 17:42:58 39.461423 82.244973
BFGS: 2 17:42:58 11.533063 55.436255
BFGS: 3 17:42:58 -7.305541 36.865678
BFGS: 4 17:42:58 -19.032444 23.511284
BFGS: 5 17:42:58 -25.873343 12.593682
BFGS: 6 17:42:58 -28.677134 3.945199
BFGS: 7 17:42:58 -29.009340 0.935651
BFGS: 8 17:42:58 -29.078642 1.025069
BFGS: 9 17:42:58 -29.238789 1.376955
BFGS: 10 17:42:58 -29.388783 1.568629
BFGS: 11 17:42:58 -29.533478 1.697796
BFGS: 12 17:42:58 -29.694382 1.834717
BFGS: 13 17:42:58 -29.862993 1.864955
BFGS: 14 17:42:58 -30.022214 1.942755
BFGS: 15 17:42:58 -30.161024 2.095008
BFGS: 16 17:42:58 -30.274883 2.215590
BFGS: 17 17:42:59 -30.367461 2.234985
BFGS: 18 17:42:59 -30.445089 2.128583
BFGS: 19 17:42:59 -30.512609 1.874198
BFGS: 20 17:42:59 -30.569736 1.437377
BFGS: 21 17:42:59 -30.608710 0.730712
BFGS: 22 17:42:59 -30.617985 0.393300
BFGS: 23 17:42:59 -30.624708 0.114125
BFGS: 24 17:42:59 -30.627157 0.082189
BFGS: 25 17:42:59 -30.627894 0.076045
BFGS: 26 17:42:59 -30.628943 0.120691
BFGS: 27 17:42:59 -30.631526 0.190267
BFGS: 28 17:42:59 -30.635903 0.243641
BFGS: 29 17:42:59 -30.642232 0.228689
BFGS: 30 17:42:59 -30.647074 0.117283
BFGS: 31 17:42:59 -30.648247 0.017454
BFGS: 32 17:42:59 -30.648272 0.000770
BFGS: 33 17:42:59 -30.648272 0.000105
BFGS: 34 17:42:59 -30.648272 0.000005
BFGS: 35 17:42:59 -30.648272 0.000001
BFGS: 36 17:42:59 -30.648272 0.000000
BFGS: 37 17:42:59 -30.648272 0.000000
BFGS: 38 17:42:59 -30.648272 0.000000
Minimization converged after 38 steps.
Maximum force component: 9.455088909804514e-10 eV/Angstrom
Maximum stress component: 2.1999653613922747e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['N', 'N', 'N', 'N', 'N', 'N', 'N', 'N']
basis = [[0.09077686 0.09077686 0.09077686]
[0.40922314 0.90922314 0.59077686]
[0.90922314 0.59077686 0.40922314]
[0.59077686 0.40922314 0.90922314]
[0.90922314 0.90922314 0.90922314]
[0.59077686 0.09077686 0.40922314]
[0.09077686 0.40922314 0.59077686]
[0.40922314 0.59077686 0.09077686]]
cellpar = Cell([5.6488042980606865, 5.6488042980606865, 5.6488042980606865])
forces = [[-8.77886113e-10 -8.77886113e-10 -8.77886113e-10]
[ 8.77886113e-10 8.77886113e-10 -8.77886113e-10]
[ 8.77886113e-10 -8.77886113e-10 8.77886113e-10]
[-8.77886113e-10 8.77886113e-10 8.77886113e-10]
[ 9.45508891e-10 9.45508891e-10 9.45508891e-10]
[-9.45508891e-10 -9.45508891e-10 9.45508891e-10]
[-9.45508891e-10 9.45508891e-10 -9.45508891e-10]
[ 9.45508891e-10 -9.45508891e-10 -9.45508891e-10]]
stress = [2.19996536e-11 2.19996536e-11 2.19996536e-11 0.00000000e+00
0.00000000e+00 0.00000000e+00]
energy per atom = -3.8310340412040738
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A_cP8_198_2a, while relaxed is A_cP8_205_c. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.