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_001
==== 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 09:48:02       -6.033671         1.096776
BFGS:    1 09:48:02       -6.076032         0.932971
BFGS:    2 09:48:02       -6.157243         0.284052
BFGS:    3 09:48:02       -6.162865         0.102556
BFGS:    4 09:48:02       -6.163190         0.047927
BFGS:    5 09:48:02       -6.163238         0.043008
BFGS:    6 09:48:02       -6.163594         0.006155
BFGS:    7 09:48:02       -6.163607         0.001170
BFGS:    8 09:48:02       -6.163607         0.000125
BFGS:    9 09:48:02       -6.163607         0.000013
BFGS:   10 09:48:02       -6.163607         0.000001
BFGS:   11 09:48:02       -6.163607         0.000000
BFGS:   12 09:48:02       -6.163607         0.000000
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 09:48:03       -5.921209         1.358191
BFGS:    1 09:48:03       -5.994954         1.182667
BFGS:    2 09:48:03       -6.129542         0.602784
BFGS:    3 09:48:04       -6.160390         0.255554
BFGS:    4 09:48:04       -6.164192         0.041043
BFGS:    5 09:48:04       -6.164266         0.029737
BFGS:    6 09:48:04       -6.164293         0.033019
BFGS:    7 09:48:04       -6.164376         0.030460
BFGS:    8 09:48:04       -6.164420         0.016685
BFGS:    9 09:48:04       -6.164435         0.003782
BFGS:   10 09:48:04       -6.164436         0.000450
BFGS:   11 09:48:04       -6.164436         0.000026
BFGS:   12 09:48:04       -6.164436         0.000002
BFGS:   13 09:48:04       -6.164436         0.000000
BFGS:   14 09:48:04       -6.164436         0.000000
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.