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:
Sim_LAMMPS_MEAM_VellaChenStillinger_2017_Sn__SM_629915663723_000
==== 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 14:30:39 -6.057757 0.8283
BFGS: 1 14:30:39 -6.079021 0.6748
BFGS: 2 14:30:39 -6.111187 0.3587
BFGS: 3 14:30:39 -6.113042 0.2369
BFGS: 4 14:30:39 -6.114712 0.1886
BFGS: 5 14:30:39 -6.124795 0.2463
BFGS: 6 14:30:39 -6.134397 0.2866
BFGS: 7 14:30:39 -6.142931 0.2688
BFGS: 8 14:30:39 -6.148478 0.1680
BFGS: 9 14:30:39 -6.149930 0.0765
BFGS: 10 14:30:39 -6.150380 0.0093
BFGS: 11 14:30:39 -6.150392 0.0005
BFGS: 12 14:30:39 -6.150392 0.0000
BFGS: 13 14:30:39 -6.150392 0.0000
Minimization converged after 13 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.1502313596321114e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Sn', 'Sn']
basis = [[0. 0. 0. ]
[0.5 0.5 0.5]]
cellpar = Cell([[3.7914823900433294, 3.7999215399261313e-34, -2.3975796865416555e-34], [-5.675527143914179e-35, 3.7914823900433285, -2.7221965704488468e-17], [-1.0299404917431503e-32, -2.5914257051168867e-17, 3.7914823925599825]])
forces = [[0. 0. 0.]
[0. 0. 0.]]
stress = [ 1.79380012e-11 1.79380012e-11 1.15023136e-10 1.42739622e-26
-4.28718651e-34 -4.60248313e-50]
energy per atom = -3.0751959718689843
===============================================
==== 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 14:30:41 -6.073100 0.7242
BFGS: 1 14:30:41 -6.093001 0.5621
BFGS: 2 14:30:41 -6.119403 0.0926
BFGS: 3 14:30:41 -6.120014 0.0116
BFGS: 4 14:30:41 -6.120020 0.0027
BFGS: 5 14:30:41 -6.120020 0.0025
BFGS: 6 14:30:41 -6.120025 0.0063
BFGS: 7 14:30:41 -6.120036 0.0146
BFGS: 8 14:30:41 -6.120075 0.0573
BFGS: 9 14:30:41 -6.120132 0.0518
BFGS: 10 14:30:41 -6.120738 0.0335
BFGS: 11 14:30:41 -6.120833 0.0105
BFGS: 12 14:30:41 -6.120873 0.0067
BFGS: 13 14:30:41 -6.120876 0.0003
BFGS: 14 14:30:41 -6.120876 0.0000
BFGS: 15 14:30:41 -6.120876 0.0000
BFGS: 16 14:30:41 -6.120876 0.0000
BFGS: 17 14:30:41 -6.120876 0.0000
Minimization converged after 17 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.3547696540188639e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Sn', 'Sn']
basis = [[0. 0. 0. ]
[0.5 0.5 0.5]]
cellpar = Cell([[3.4925113034614275, -3.231404104074698e-36, 3.6469636291919816e-33], [-5.378809107224547e-36, 3.4925113034614275, -1.028498668911721e-17], [-9.71960215962701e-33, 4.3040750588608494e-16, 4.512415496700348]])
forces = [[0. 0. 0.]
[0. 0. 0.]]
stress = [1.35476965e-11 1.35476965e-11 1.05638496e-11 5.61511045e-27
3.91060149e-34 1.57524862e-49]
energy per atom = -3.060438222763136
===============================================
Parameter sets [0] 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_cI2_229_a. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.
Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 1