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 17:21:59       -6.033671         1.096776
BFGS:    1 17:21:59       -6.076032         0.932971
BFGS:    2 17:21:59       -6.157243         0.284052
BFGS:    3 17:21:59       -6.162865         0.102556
BFGS:    4 17:21:59       -6.163190         0.047927
BFGS:    5 17:21:59       -6.163238         0.043008
BFGS:    6 17:21:59       -6.163594         0.006155
BFGS:    7 17:21:59       -6.163607         0.001170
BFGS:    8 17:21:59       -6.163607         0.000125
BFGS:    9 17:21:59       -6.163607         0.000013
BFGS:   10 17:21:59       -6.163607         0.000001
BFGS:   11 17:21:59       -6.163607         0.000000
BFGS:   12 17:21:59       -6.163607         0.000000
Minimization converged after 12 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 3.106507235692534e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Sn', 'Sn']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[3.9064275286757133, 7.532800632827932e-34, -2.4760978375640656e-34], [6.944486503883258e-34, 3.9064275286757133, -1.5373205960863322e-19], [2.020965302261706e-33, -1.33502603808305e-19, 3.397210820086743]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [-3.10650724e-11 -3.10650724e-11  2.53449886e-11  5.53404266e-27
 -4.64395704e-34  4.70456352e-50]
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 17:22:02       -5.921209         1.358191
BFGS:    1 17:22:02       -5.994954         1.182667
BFGS:    2 17:22:02       -6.129542         0.602784
BFGS:    3 17:22:02       -6.160390         0.255554
BFGS:    4 17:22:02       -6.164192         0.041043
BFGS:    5 17:22:02       -6.164266         0.029737
BFGS:    6 17:22:02       -6.164293         0.033019
BFGS:    7 17:22:02       -6.164376         0.030460
BFGS:    8 17:22:02       -6.164420         0.016685
BFGS:    9 17:22:02       -6.164435         0.003782
BFGS:   10 17:22:02       -6.164436         0.000450
BFGS:   11 17:22:02       -6.164436         0.000026
BFGS:   12 17:22:02       -6.164436         0.000002
BFGS:   13 17:22:02       -6.164436         0.000000
BFGS:   14 17:22:02       -6.164436         0.000000
Minimization converged after 14 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 8.488952886801772e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Sn', 'Sn']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[3.276487705382194, -2.707485504264641e-34, 3.4873656747629727e-32], [3.658488298312041e-35, 3.2764877053821935, -1.918675800117385e-17], [-3.864686192494239e-33, 3.9258504415079157e-16, 4.633653349801667]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 8.48895289e-12  8.48895289e-12  1.72457401e-12 -4.56973357e-28
  1.01484190e-34 -4.31349207e-50]
energy per atom =  -3.0822178249807237
===============================================
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.