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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4674 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2010-09-02 23:37:28 +00:00
parent 49a964f2c5
commit fd38bcb396
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tools/createatoms/create.input Normal file
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&maincard
ntypes=6
perub=789.9,110.004,18.64
perlb=-0.5,-0.5,-0.5
ilatseed=21
amass=69.72,14.00674,69.72,14.00674,69.72,14.00674,69.72,14.00674
ielement=31,7,31,7,31,7,31,7
iseed=212121
&end
&latcard
lattype='sc'
alat=5.2,5.5252,3.19
xrot=1.0 0.0 0.0
yrot=0.0 1.0 0.0
zrot=0.0,0.0,1.0
periodicity=1.0,1.0,1.0
strain=0.0,0.0,0.0
delx=0.0,0.0,0.0
&end
&subcard
rcell=0.0,0.0,0.0
ccell=1.0,0.0,0.0,0.0,0.0,0.0
&end
&subcard
rcell=0.0,0.5,0.5
ccell=1.0,0.0,0.0,0.0,0.0,0.0
&end
&subcard
rcell=0.5,0.33333333,0.0
ccell=1.0,0.0,0.0,0.0,0.0,0.0
&end
&subcard
rcell=0.5,0.83333333,0.5
ccell=1.0,0.0,0.0,0.0,0.0,0.0
&end
&subcard
rcell=0.375,0.0,0.0
ccell=0.0,1.0,0.0,0.0,0.0,0.0
&end
&subcard
rcell=0.375,0.5,0.5
ccell=0.0,1.0,0.0,0.0,0.0,0.0
&end
&subcard
rcell=0.875,0.33333333,0.0
ccell=0.0,1.0,0.0,0.0,0.0,0.0
&end
&subcard
rcell=0.875,0.83333333,0.5
ccell=0.0,1.0,0.0,0.0,0.0,0.0
&end
&subcard
&end
&defcard
plane=0.0,2.0,0.0
cent=0.0,53.41,9.57
dist=2.762621
oldtype=1
newtype=3
&end
&defcard
plane=0.0,-2.0,0.0
cent=0.0,53.41,9.57
dist=2.762621
oldtype=1
newtype=3
&end
&defcard
plane=0.0,1.0,-1.0
cent=0.0,53.41,9.57
dist=2.762621
oldtype=1
newtype=3
&end
&defcard
plane=0.0,-1.0,1.0
cent=0.0,53.41,9.57
dist=2.762621
oldtype=1
newtype=3
&end
&defcard
plane=0.0,-1.0,-1.0
cent=0.0,53.41,9.57
dist=2.762621
oldtype=1
newtype=3
&end
&defcard
plane=0.0,1.0,1.0
cent=0.0,53.41,9.57
dist=2.762621
oldtype=1
newtype=3
&end
&defcard
plane=0.0,2.0,0.0
cent=0.0,53.41,9.57
dist=2.762621
oldtype=2
newtype=4
&end
&defcard
plane=0.0,-2.0,0.0
cent=0.0,53.41,9.57
dist=2.762621
oldtype=2
newtype=4
&end
&defcard
plane=0.0,1.0,-1.0
cent=0.0,53.41,9.57
dist=2.762621
oldtype=2
newtype=4
&end
&defcard
plane=0.0,-1.0,1.0
cent=0.0,53.41,9.57
dist=2.762621
oldtype=2
newtype=4
&end
&defcard
plane=0.0,-1.0,-1.0
cent=0.0,53.41,9.57
dist=2.762621
oldtype=2
newtype=4
&end
&defcard
plane=0.0,1.0,1.0
cent=0.0,53.41,9.57
dist=2.762621
oldtype=2
newtype=4
&end
&defcard
oldtype=4
newtype=2
prob=1.0
&end
&defcard
oldtype=3
newtype=1
prob=1.0
&end
&defcard
&end
&latcard
&end
&hitcard
&end
&disturbcard
dismax=0.0
strain=0.0,0.0,0.0
&end
&shiftcard
mode=2
&end
&velcard
Tmid=300
Tbnd=300
naxis=1
nmesh=40
equal=2.0
ensureTave=1.0
steeper=0.0
&end
&filecard
dynamo="none"
paradyn="none"
lammps="rout"
xyz="none"
&end