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

tools/createatoms/README.txt

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+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

tools/createatoms/create.input

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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

tools/createatoms/createAtoms.h

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+      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)