lijiext
/
lammps
mirror of https://github.com/lammps/lammps.git
1
0
Fork 1
Code Issues Packages Projects Releases Wiki Activity

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8403 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2012-06-26 00:53:16 +00:00
parent 9bdeeadfd8
commit b6303a1e83
5 changed files with 9755 additions and 1 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

44
potentials/CdTe.bop Normal file
View File

@ -0,0 +1,44 @@
elements:
2
48 1.124118e+02 Cd
52 1.276030e+02 Te
global:
1.00e-05 1.00e-05 1.00e-05 1.00e-05 1.00e-05 1.00e-03 1.00e-05
2 9.900000e-01 1.000000e-02
2.0 0.625 1
1.573798e+01 1.137622e+00 2.087779e+00
2.218068e+01 2.689731e+00
2.000000e+00 0.000000e+00
ptrs:
0.000000e+00 1.000000e+00 4.200000e-01
0.000000e+00 1.000000e+00 4.606863e-01
pairs:
3.127600e+00 3.127600e+00 3.730300e+00 4.333000e+00
3.263155e+00 1.553883e+00 2.800000e+00
1.863695e-01 2.383177e-01 9.759853e-02
0.000000e+00 5.611298e-01 0.000000e+00
1.000000e+00 1.000000e+00 0.000000e+00
4.318628e-01 1.500000e+01 1.000000e+06
3.127600e+00 3.127600e+00 4.013800e+00 4.900000e+00
2.587831e+00 1.287478e+00 2.811251e+00
6.314400e-01 8.252896e-01 3.174259e-02
0.000000e+00 1.286955e+00 0.000000e+00
1.000000e+00 1.000000e+00 0.000000e+00
5.000000e-01 0.000000e+00 1.000000e+06
3.162600e+00 3.162600e+00 3.804600e+00 4.446500e+00
2.458846e+00 1.223306e+00 2.799998e+00
8.769118e-01 7.826353e-01 5.312050e-01
0.000000e+00 1.014809e+00 0.000000e+00
1.000000e+00 1.000000e+00 0.000000e+00
3.312269e-01 -2.860190e+00 1.000000e+06
tris:
3.968701e-01 8.810195e-01 -2.778897e-01
-1.007128e-01 10.000000e-01 1.007128e-01
2.007322e-01 6.000000e-01 1.992678e-01
2.095238e-01 6.000000e-01 1.904762e-01
3.928496e-03 9.999272e-01 -3.855665e-03
1.171817e-01 8.348116e-01 4.800670e-02

4832
potentials/CdTe.bop.table Normal file
View File

File diff suppressed because it is too large Load Diff

44
potentials/GaAs.bop Normal file
View File

@ -0,0 +1,44 @@
elements:
2
31 0.697230E+02 Ga
33 0.749216E+02 As
global:
0.10E-04 0.10E-04 0.10E-04 0.10E-04 0.10E-04 0.10E-04 0.10E-04
3 -0.164498E+01 0.164498E+01
1.0 0.625 1
0.157380E+02 0.113762E+01 0.208778E+01
0.221807E+02 0.268973E+01
0.200000E+01 0.000000E+00
ptrs:
0.000000E+00 0.100000E+01 0.720160E+00
0.000000E+00 0.100000E+01 0.427095E+00
pairs:
0.242350E+01 0.242350E+01 0.300000E+01 0.370000E+01
0.145090E+01 0.725450E+00 0.262344E+01
0.155200E+01 0.152326E+01 0.975201E-01
0.000000E+00 0.151928E+01 0.000000E+00
0.100000E+01 0.100000E+01 0.000000E+00
0.445550E+00 0.256485E+02 0.100000E-04
0.238000E+01 0.238000E+01 0.300000E+01 0.370000E+01
0.196519E+01 0.982590E+00 0.262343E+01
0.210000E+01 0.179589E+01 0.323325E+00
0.000000E+00 0.853384E+00 0.000000E+00
0.100000E+01 0.100000E+01 0.000000E+00
0.500000E+00 0.000000E+00 0.100000E-04
0.212000E+01 0.212000E+01 0.300000E+01 0.365000E+01
0.130585E+01 0.652930E+00 0.263039E+01
0.398000E+01 0.308774E+01 0.926321E+00
0.000000E+00 0.360162E+01 0.000000E+00
0.100000E+01 0.100000E+01 0.000000E+00
0.655795E+00 -0.760039E+00 0.100000E-04
tris:
0.921519E-01 0.720160E+00 0.187688E+00
0.537305E-01 0.720160E+00 0.226109E+00
0.256222E+00 0.668583E+00 0.751959E-01
0.234227E+00 0.765773E+00 0.000000E+00
-0.318731E-01 0.749790E+00 0.282083E+00
-0.211787E-01 0.766727E+00 0.254452E+00

4832
potentials/GaAs.bop.table Normal file
View File

File diff suppressed because it is too large Load Diff

4
potentials/README
View File

@ -16,7 +16,9 @@ citation information.
The suffix of each file indicates the pair style it is used with:
airebo AI-REBO (Brenner) potential
airebo AI-REBO and REBO potentials
bop BOP potential, analytic form
bop.table BOP potential, tabulated form
eam embedded atom method (EAM) single element, DYNAMO funcfl format
eam.alloy EAM multi-element alloy, DYNAMO setfl format
eam.fs Finnis-Sinclair EAM format (single element or alloy)