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_KoKimKwon_2018_Sn__MO_129364204512_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 16:21:40       -6.033671         1.096776
BFGS:    1 16:21:40       -6.076032         0.932971
BFGS:    2 16:21:40       -6.157243         0.284052
BFGS:    3 16:21:40       -6.162865         0.102556
BFGS:    4 16:21:40       -6.163190         0.047927
BFGS:    5 16:21:40       -6.163238         0.043008
BFGS:    6 16:21:40       -6.163594         0.006155
BFGS:    7 16:21:40       -6.163607         0.001170
BFGS:    8 16:21:40       -6.163607         0.000125
BFGS:    9 16:21:40       -6.163607         0.000013
BFGS:   10 16:21:40       -6.163607         0.000001
BFGS:   11 16:21:40       -6.163607         0.000000
BFGS:   12 16:21:40       -6.163607         0.000000
Minimization converged after 12 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 3.106376890716231e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Sn', 'Sn']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[3.906427526967872, -9.722710274402541e-35, 3.906112809385596e-33], [-1.0403797797644498e-34, 3.906427526967871, -1.6381515344872227e-18], [1.3758074629350735e-33, -1.4098673691374835e-18, 3.3972108181508998]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [-3.10637689e-11 -3.10637689e-11  2.53444943e-11 -1.27520192e-26
  1.74148389e-34 -8.40702662e-50]
energy per atom =  -3.081803458776332
===============================================
==== 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 16:21:42       -5.921209         1.358191
BFGS:    1 16:21:42       -5.994954         1.182667
BFGS:    2 16:21:42       -6.129542         0.602784
BFGS:    3 16:21:42       -6.160390         0.255554
BFGS:    4 16:21:42       -6.164192         0.041043
BFGS:    5 16:21:42       -6.164266         0.029737
BFGS:    6 16:21:42       -6.164293         0.033019
BFGS:    7 16:21:42       -6.164376         0.030460
BFGS:    8 16:21:42       -6.164420         0.016685
BFGS:    9 16:21:42       -6.164435         0.003782
BFGS:   10 16:21:42       -6.164436         0.000450
BFGS:   11 16:21:42       -6.164436         0.000026
BFGS:   12 16:21:42       -6.164436         0.000002
BFGS:   13 16:21:42       -6.164436         0.000000
BFGS:   14 16:21:42       -6.164436         0.000000
Minimization converged after 14 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 8.489379839706077e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Sn', 'Sn']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[3.276487704604303, -1.305410994315858e-35, 1.0587701104793989e-32], [-1.2254615972050713e-35, 3.276487704604303, -2.1619888315284158e-18], [-9.172565918625417e-33, 4.163081110219379e-16, 4.633653348701564]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 8.48937984e-12  8.48937984e-12  1.72504129e-12  3.55384334e-28
 -8.87986662e-35 -4.08357924e-51]
energy per atom =  -3.0822178247104963
===============================================
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.