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

&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

      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)