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_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 09:48:03       -6.033671         1.096776
BFGS:    1 09:48:03       -6.076032         0.932971
BFGS:    2 09:48:03       -6.157243         0.284052
BFGS:    3 09:48:03       -6.162865         0.102556
BFGS:    4 09:48:03       -6.163190         0.047927
BFGS:    5 09:48:03       -6.163238         0.043008
BFGS:    6 09:48:03       -6.163594         0.006155
BFGS:    7 09:48:03       -6.163607         0.001170
BFGS:    8 09:48:03       -6.163607         0.000125
BFGS:    9 09:48:03       -6.163607         0.000013
BFGS:   10 09:48:03       -6.163607         0.000001
BFGS:   11 09:48:03       -6.163607         0.000000
BFGS:   12 09:48:03       -6.163607         0.000000
Minimization converged after 12 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 3.1063090944815816e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Sn', 'Sn']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[3.9064275269678723, -1.2093032977939385e-35, -3.590591877406859e-33], [3.118690738948473e-35, 3.9064275269678723, -7.358438144565276e-18], [-4.766927779241881e-33, -6.252573472240511e-18, 3.3972108181509033]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [-3.10630909e-11 -3.10630909e-11  2.53450773e-11 -8.57626428e-29
 -2.03173121e-34 -1.18035510e-50]
energy per atom =  -3.0818034587763337
===============================================
==== 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 09:48:05       -5.921209         1.358191
BFGS:    1 09:48:05       -5.994954         1.182667
BFGS:    2 09:48:05       -6.129542         0.602784
BFGS:    3 09:48:05       -6.160390         0.255554
BFGS:    4 09:48:05       -6.164192         0.041043
BFGS:    5 09:48:05       -6.164266         0.029737
BFGS:    6 09:48:05       -6.164293         0.033019
BFGS:    7 09:48:05       -6.164376         0.030460
BFGS:    8 09:48:05       -6.164420         0.016685
BFGS:    9 09:48:05       -6.164435         0.003782
BFGS:   10 09:48:05       -6.164436         0.000450
BFGS:   11 09:48:05       -6.164436         0.000026
BFGS:   12 09:48:05       -6.164436         0.000002
BFGS:   13 09:48:05       -6.164436         0.000000
BFGS:   14 09:48:05       -6.164436         0.000000
Minimization converged after 14 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 8.489101339132916e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Sn', 'Sn']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[3.276487704604302, -1.8395708053668505e-35, -6.632075451484062e-34], [-2.0441117523441524e-35, 3.276487704604302, -1.5146299969883174e-17], [1.7404089852232306e-32, 3.9821255421752803e-16, 4.633653348701564]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 8.48910134e-12  8.48910134e-12  1.72479237e-12  5.97351585e-28
 -1.89285199e-44 -9.06597833e-60]
energy per atom =  -3.082217824710494
===============================================
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.