element(s):
['Nb']
AFLOW prototype label:
A_cF4_225_a
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.2522']
model name:
Sim_LAMMPS_ADP_SmirnovaStarikov_2017_ZrNb__SM_937902197407_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Nb']
representative atom coordinates =  [[0 0 0]]
spacegroup =  225
cell =  [[4.2522, 0, 0], [0, 4.2522, 0], [0, 0, 4.2522]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:20:08      -29.083635         1.001201
BFGS:    1 15:20:08      -29.123242         0.849209
BFGS:    2 15:20:08      -29.221984         0.521378
BFGS:    3 15:20:08      -29.287441         0.313494
BFGS:    4 15:20:08      -29.275706         0.707446
BFGS:    5 15:20:08      -29.298328         0.143609
BFGS:    6 15:20:08      -29.300062         0.051230
BFGS:    7 15:20:08      -29.300278         0.007808
BFGS:    8 15:20:08      -29.300283         0.000324
BFGS:    9 15:20:08      -29.300283         0.000002
BFGS:   10 15:20:08      -29.300283         0.000000
Minimization converged after 10 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 2.7055471302082697e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Nb', 'Nb', 'Nb', 'Nb']
basis =  [[0.  0.  0. ]
 [0.  0.5 0.5]
 [0.5 0.  0.5]
 [0.5 0.5 0. ]]
cellpar =  Cell([[4.10514512656344, 6.360503883102623e-33, -1.7286779355692045e-34], [1.0677771473939796e-32, 4.10514512656344, 1.2823513495403277e-17], [1.0819028920049011e-33, 1.2823513495403272e-17, 4.10514512656344]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-2.70554713e-11 -2.70554713e-11 -2.70554713e-11 -7.89941190e-29
 -1.76758449e-33  1.81190495e-50]
energy per atom =  -7.3250707259664205
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0