element(s):
['N']
AFLOW prototype label:
A_cI8_199_a
Parameter names:
['a', 'x1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.8018', '0.66473467']
model name:
Sim_LAMMPS_ExTeP_LosKroesAlbe_2017_BN__SM_692329995993_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['N']
representative atom coordinates =  [[0.16473467 0.16473467 0.16473467]]
spacegroup =  199
cell =  [[3.8018, 0, 0], [0, 3.8018, 0], [0, 0, 3.8018]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 12:12:52      -36.093931        2.5252
BFGS:    1 12:12:52      -36.894421        1.6697
BFGS:    2 12:12:52      -37.462788        0.7973
BFGS:    3 12:12:52      -37.513079        0.5399
BFGS:    4 12:12:52      -37.536231        0.4701
BFGS:    5 12:12:52      -37.607065        0.4266
BFGS:    6 12:12:52      -37.674498        0.4683
BFGS:    7 12:12:52      -37.737735        0.4600
BFGS:    8 12:12:52      -37.794611        0.4193
BFGS:    9 12:12:52      -37.843066        0.3571
BFGS:   10 12:12:52      -37.881502        0.2805
BFGS:   11 12:12:52      -37.908779        0.1935
BFGS:   12 12:12:52      -37.924035        0.0971
BFGS:   13 12:12:52      -37.927078        0.0280
BFGS:   14 12:12:52      -37.927200        0.0134
BFGS:   15 12:12:52      -37.927255        0.0015
BFGS:   16 12:12:52      -37.927257        0.0003
BFGS:   17 12:12:52      -37.927258        0.0000
BFGS:   18 12:12:52      -37.927258        0.0000
BFGS:   19 12:12:52      -37.927258        0.0000
Minimization converged after 19 steps.
Maximum force component: 2.4251796727398522e-09 eV/Angstrom
Maximum stress component: 1.2460136709435632e-09 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['N', 'N', 'N', 'N', 'N', 'N', 'N', 'N']
basis =  [[0.16666667 0.16666667 0.16666667]
 [0.33333333 0.83333333 0.66666667]
 [0.83333333 0.66666667 0.33333333]
 [0.66666667 0.33333333 0.83333333]
 [0.66666667 0.66666667 0.66666667]
 [0.83333333 0.33333333 0.16666667]
 [0.33333333 0.16666667 0.83333333]
 [0.16666667 0.83333333 0.33333333]]
cellpar =  Cell([4.062241625674098, 4.062241625674098, 4.062241625674098])
forces =  [[ 2.42517967e-09  2.42517967e-09  2.42517967e-09]
 [-2.42517967e-09 -2.42517967e-09  2.42517967e-09]
 [-2.42517967e-09  2.42517967e-09 -2.42517967e-09]
 [ 2.42517967e-09 -2.42517967e-09 -2.42517967e-09]
 [ 2.42517967e-09  2.42517967e-09  2.42517967e-09]
 [-2.42517967e-09 -2.42517967e-09  2.42517967e-09]
 [-2.42517967e-09  2.42517967e-09 -2.42517967e-09]
 [ 2.42517967e-09 -2.42517967e-09 -2.42517967e-09]]
stress =  [-1.24601367e-09 -1.24601367e-09 -1.24601367e-09  0.00000000e+00
  0.00000000e+00  0.00000000e+00]
energy per atom =  -4.740907188836899
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0