Commit fd38bcb3 authored by sjplimp's avatar sjplimp
Browse files

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4674 f3b2605a-c512-4ea7-a41b-209d697bcdaa
parent 49a964f2
Loading
Loading
Loading
Loading
+541 KiB

File added.

No diff preview for this file type.

+15 −0
Original line number Diff line number Diff line
The createAtoms tool

createAtoms.f is a Fortran program which can generate a variety of
interesting crystal structures and geometries and output the resulting
list of atom coordinates in LAMMPS or other formats.

See the included Manual.pdf for details of how to create input files
for createAtoms and run it.

The tool is authored by Xiaowang Zhou (Sandia) who can be contacted at
xzhou at sandia.gov for questions.

Sample build of program:

gfortran createAtoms.f which produces a.out
+197 −0
Original line number Diff line number Diff line
&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
+1210 −0

File added.

Preview size limit exceeded, changes collapsed.

+6 −0
Original line number Diff line number Diff line
      parameter (natmax=10000000,nelmax=12)
      common /lat/ natoms,ntypes,rv(6,natmax),itype(natmax),
     *   perlb(3),perub(3),perlen(3),xy,xz,yz,ilatseed,ntag(natmax),
     *   nntype(nelmax),amass(nelmax),ielement(nelmax),
     *   nhitcards,nhittag(natmax),nw_del,natoms0,numneigh(natmax),
     *   neigh(24,natmax)