/usr/share/xcrysden/examples/XSF_Files/README is in xcrysden-data 1.5.60-1.
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 | For the descriptions of files see file ../README
*******************************
Short description of XSF format
*******************************
_______________________________________________________________________________
0.) All coordinates in XSF files are in ANGSTROMS.
_______________________________________________________________________________
1.) All keywords must begin on second column.
_______________________________________________________________________________
2.) For MOLECULES the XSF format is very simple. The first line begins
with ATOMS keyword and then one specifies the atomic data like
atomic-number, Xcoor, YCoor, Zcoor.
Example:
ATOMS
6 2.325243 -0.115261 0.031711
1 2.344577 -0.363301 1.077589
9 3.131708 -0.909527 -0.638930
9 2.736189 1.130568 -0.134093
8 1.079338 -0.265162 -0.526351
6 0.007719 -0.041269 0.244204
9 0.064656 1.154700 0.824420
9 -0.042641 -0.911850 1.255074
8 -1.071578 -0.152842 -0.539134
6 -2.310374 0.036537 0.022189
1 -2.267004 0.230694 1.077874
9 -2.890949 1.048938 -0.593940
9 -3.029540 -1.046542 -0.203665
_______________________________________________________________________________
3.) For CRYSTAL-STRUCTURES the file begin with CRYSTAL or SLAB or POLYMER
keyword, depending on the dimensionality of the system (3-crystals,
2-slabs, 1-polymers). Then one needs to specify PRIMVEC/PRIMCOORD
keywords and optionally CONVVEC keyword. See example:
Example:
CRYSTAL see -1>
PRIMVEC
0.0000000000 2.7100000000 2.7100000000 see -2>
2.7100000000 0.0000000000 2.7100000000
2.7100000000 2.7100000000 0.0000000000
CONVVEC
5.4200000000 0.0000000000 0.0000000000 see -3>
0.0000000000 5.4200000000 0.0000000000
0.0000000000 0.0000000000 5.4200000000
PRIMCOORD
2 1 see -4>
16 0.0000000000 0.0000000000 0.0000000000 see -5>
30 1.3550000000 -1.3550000000 -1.3550000000
Legend:
------
-1> specify the structure is CRYSTAL
(other possibilities are SLAB, POLYMER)
-2> specification of PRIMVEC (in ANGSTROMS) like:
ax, ay, az (first lattice vector)
bx, by, bz (second lattice vector)
cx, cy, cz (third lattice vector)
-3> specification of CONVEC (see -2>)
-4> First number stands for number of atoms in primitive cell (2 in
this case). Set the second number always to one !!!
-5> Specification of atoms in primitive cell (same as for ATOMS).
_______________________________________________________________________________
4.) Specification of 2D or 3D scalar-field (called as DATAGRID):
see file XCRYSDEN WEB page, file XSF.html !!!
|