/usr/share/xcrysden/examples/README is in xcrysden-data 1.5.53-1.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 | 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.
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