element(s):
['Sn']
AFLOW prototype label:
A_tI2_139_a
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
2
Parameter values for parameter set 0:
['4.0868', '0.85281883']
Parameter values for parameter set 1:
['3.4699', '1.4037869']
model name:
MEAM_LAMMPS_KimKoLee_2020_NaSn__MO_329881861557_002
==== Building ASE atoms object with: ====
representative atom symbols =  ['Sn']
representative atom coordinates =  [[0 0 0]]
spacegroup =  139
cell =  [[4.0868, 0, 0], [0, 4.0868, 0], [0, 0, 3.4853]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 17:10:42       -6.033671        1.0968
BFGS:    1 17:10:42       -6.076032        0.9330
BFGS:    2 17:10:42       -6.157243        0.2841
BFGS:    3 17:10:42       -6.162865        0.1026
BFGS:    4 17:10:42       -6.163190        0.0479
BFGS:    5 17:10:42       -6.163238        0.0430
BFGS:    6 17:10:42       -6.163594        0.0062
BFGS:    7 17:10:42       -6.163607        0.0012
BFGS:    8 17:10:42       -6.163607        0.0001
BFGS:    9 17:10:42       -6.163607        0.0000
BFGS:   10 17:10:42       -6.163607        0.0000
BFGS:   11 17:10:42       -6.163607        0.0000
BFGS:   12 17:10:42       -6.163607        0.0000
Minimization converged after 12 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 3.1064506861499875e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Sn', 'Sn']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[3.9064275286757137, -7.38488824225938e-34, -2.936441485122082e-35], [-6.873079068498833e-34, 3.9064275286757146, 1.2572349308568947e-20], [2.248768113273182e-34, 1.0743388505039086e-20, 3.3972108200867464]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [-3.10645069e-11 -3.10645069e-11  2.53456926e-11 -2.22502755e-28
  7.25618288e-36 -1.00699766e-52]
energy per atom =  -3.081803459094112
===============================================
==== Building ASE atoms object with: ====
representative atom symbols =  ['Sn']
representative atom coordinates =  [[0 0 0]]
spacegroup =  139
cell =  [[3.4699, 0, 0], [0, 3.4699, 0], [0, 0, 4.871]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 17:10:44       -5.921209        1.3582
BFGS:    1 17:10:44       -5.994954        1.1827
BFGS:    2 17:10:44       -6.129542        0.6028
BFGS:    3 17:10:44       -6.160390        0.2556
BFGS:    4 17:10:44       -6.164192        0.0410
BFGS:    5 17:10:44       -6.164266        0.0297
BFGS:    6 17:10:44       -6.164293        0.0330
BFGS:    7 17:10:44       -6.164376        0.0305
BFGS:    8 17:10:44       -6.164420        0.0167
BFGS:    9 17:10:44       -6.164435        0.0038
BFGS:   10 17:10:44       -6.164436        0.0004
BFGS:   11 17:10:44       -6.164436        0.0000
BFGS:   12 17:10:44       -6.164436        0.0000
BFGS:   13 17:10:44       -6.164436        0.0000
BFGS:   14 17:10:44       -6.164436        0.0000
Minimization converged after 14 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 8.489527408271523e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Sn', 'Sn']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[3.2764877053821952, -2.579843111561528e-34, -2.378405154819668e-32], [2.887251850369148e-35, 3.2764877053821944, -7.542961757683829e-19], [-5.636403872389649e-34, 4.1831523801928843e-16, 4.633653349801673]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [8.48952741e-12 8.48952741e-12 1.72544489e-12 2.77176550e-29
 8.11873520e-34 1.42936553e-49]
energy per atom =  -3.082217824980722
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0
Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A_tI2_139_a, while relaxed is A_cF4_225_a. Skipping parameter set 1.
No parameter sets in this group successfully added a property instance. Skipping this group.