In this directories are the example files that one can use to explore
the capabilities of XCrySDen program. The structure of this directory
is as follows:


===========================================================================
   Subdirectory                 Explanation
---------------------------------------------------------------------------
./CRYSTALxx_input_files/        CRYSTAL95/98 input files
./FHI98MD_files/                FHI98MD coord.out and inp.ini files
./FermiSurface/                 Band XSF file for Fermi surface visualization
./GAUSSIAN_files/               Gaussian98 Input, Output, and Cube files
./PDB/                          PDB formated structure files
./PWSCF_files/                  PWSCF input and output files
./Scripting/                    XCRYSDEN's scripting examples
./WIEN_struct_files/            WIEN struct files
./XYZ/                          XYZ formated structure files
./XSF_Files/                    XSF (i.e. XCrySDen's Structure File) formated files
===========================================================================


Here is "ls -R" listing of files (with some explanation for XSF):


./CRYSTALxx_input_files:
Pt322.r1
Pt_fcc.r1
ZnS.r1
argonite.r1
calcite.r1
chabazite.r1
cluster.r1
corundum.r1
cuprite.r1
graphite.r1
mgo.r1
polymer.r1
pyrite.r1
rutile.r1
urea.r1
zro2.r1


./FHI98MD_files:
GaAsSurface_coord.out
GaAsSurface_inp.ini
GaAs_inp.ini


./FermiSurface:
RhBulkFcc.bxsf.gz
MgB2.bxsf.gz


./GAUSSIAN_files:
N2O_homo+lumo.cube.gz
benzene-6CH3-OCH3.g98
benzene.g98_out


./PDB:
bucky.pdb
cluster.pdb
mol2.pdb


./PWSCF_files:
EthAl001-2x2.inp
EthAl001-2x2.out


./Scripting:
ZnS_molsurf.xcrysden
animation.tcl
atomic_labels.tcl
build_crystal.tcl
colorplane_animation.tcl
contours.tcl
g98cube.tcl
isosurface+colorplane+print.tcl
movie.tcl
multiScript.tcl


./WIEN_struct_files:
a-quartz.struct
al2o3.struct
b12.struct
bi.struct
cab6.struct
cd16te15sb.struct
cd8te7sb.struct
coo.struct
cos2.struct
cr2o3.struct
crb2.struct
fe2p.struct
fe4n.struct
fecl2.struct
fef2.struct
ferrocen.struct
gaas.struct
in2o3.struct
mos2.struct
pt.struct
si111.struct
tellur.struct
ybco7.struct
yfe2.struct


./XYZ:
anim.xyz
bucky.xyz
mol1.xyz
mol2.xyz


./Xcrysden_Structure_Files:
1.xsf             	...	MOLECULAR #1 structure
1symb.xsf
2.xsf                 	...	MOLECULAR #2 structure
ANIM.axsf.gz            ...     XSF animation file + forces     
ANIMsymb.axsf
CO_homo.xsf.gz          ...     CO molecule + HOMO orbital
CO_lumo.xsf.gz          ...     CO molecule + LUMO orbital
GaAsH.xsf               ...     H adsorbed on GaAs surface
README                  ...     explanation of XSF file format
ZnS.xsf                 ...     ZnS.xsf fcc CRYSTAL structure
ZnS_variable-cell.axsf  ...     XSF variable-cell animation file (stupid example)
bucky.xsf             	...	bucky-ball structure
c2h4:Ag001.xsf		...	ethylene adsorbed on Ag(001) (superslab model)
fcc-410-1x1.xsf         ...     an fcc-(410) surface
mol-urea.xsf.gz         ...     urea molecule + 3D CHARGE DENSITY
mol-urea2D.xsf          ...     urea molecule + 2D CHARGE DENSITY
oxirane_homo.xsf.gz     ...     oxirane molecule + HOMO ORBITAL
zro2cluster.xsf         ...     ZrO_2 cluster
vector_field.xsf        ...     small molecule + vector field 

****
NOTE: 
to view charge density (molecular orbitals) for a few *.xsf examples
load the file and go to "Tools->(Data Grid) menu.
