Linker IT Software
Google
Web www.oraxcel.com
menubar-top-links menubar-top-rechts
Home Help Search Login
Welcome, Guest. Please Login.
SQL*XL: Database to Excel bridge litLIB: Excel power functions pack ExcelLock: Locking and securing your valuable Excel spreadsheets encOffice: Protect your Excel file easy and safe encOffice: Protect your Excel file easy and safe
Pages: 1
xcrysden molecular structure visualisation program (Read 6639 times)
Gerrit-Jan Linker
YaBB Administrator
*****




Posts: 75
xcrysden molecular structure visualisation program
22.04.10 at 19:32:19
 
xcrysden crystalline structure and molecular structure visualisation program
 
XCrysden is a visualisation and modeling program that you can use to analyse crystal orbitals obtained with the crystal package.
 
Alternative visualisation package:
DLV: Daresbury Labs Visualisation
http://www.oraxcel.com/cgi-bin/yabb2/YaBB.pl?num=1289336202  
 
See also:
XCrysDen home
http://www.xcrysden.org/
Detailed description of XCrysden's menus
http://web.mit.edu/xcrysden_v1.4.1/www/XCRYSDEN/doc/menus.html
Back to top
 
« Last Edit: 30.12.10 at 18:53:33 by Gerrit-Jan Linker »  

Gerrit-Jan Linker
Linker IT Software
Email WWW Gerrit-Jan Linker   IP Logged
Gerrit-Jan Linker
YaBB Administrator
*****




Posts: 75
xcrysden: reading crystal orbitals
Reply #1 - 22.04.10 at 19:36:32
 
xcrysden: reading crystal orbitals
 
A crystal calculation renders apart from an output file also a binary file with the wavefunction. The standard name for this file is project.f9. You can read this file into xcrysden for analysis.
 
Select File - Open Crystal 95/98/03/06 Properties
 
Useful options:
Display the crystal cell: Display - Crystal Cell
Display more than one unit cell: Display - Unit of Repetition...
 
You can rotate the system by holding the mouse button and draging it across the main window (slightly).
Back to top
 
« Last Edit: 22.04.10 at 19:37:39 by Gerrit-Jan Linker »  

Gerrit-Jan Linker
Linker IT Software
Email WWW Gerrit-Jan Linker   IP Logged
Gerrit-Jan Linker
YaBB Administrator
*****




Posts: 75
xcrysden: band structure calculations
Reply #2 - 22.04.10 at 19:40:13
 
xcrysden: band structure calculations
 
To calculate a band structure in xcrysden, first read in a wavefunction .f9 file that was calculated with the crystal program. Then use Properties - Band Structure to enter the parameters for the band structure calculation.
 
The band structure can also be calculated in batch and the input can be copied from xcrysden. When the procedure above is executed the input file is logged to the unix console. The input may look like this:
 

BAND
K.1-K.2-K.3-K.4-K.5
4 2 10 100 400 1 0
0 0 0    1 0 0
1 0 0    0 1 0
0 1 0    0 0 0
0 0 0    0 0 1
END

 
4 k points
10 points per k direction
bands 100 to 400 are plotted
Back to top
 
« Last Edit: 03.07.10 at 09:24:35 by Gerrit-Jan Linker »  

Gerrit-Jan Linker
Linker IT Software
Email WWW Gerrit-Jan Linker   IP Logged
Gerrit-Jan Linker
YaBB Administrator
*****




Posts: 75
xcrysden: generating coordinates for crystals
Reply #3 - 21.10.10 at 10:33:34
 
xcrysden: generating coordinates for crystals
 
The xcrysden program can read in a .f9 crystal orbitals file. Using the "Number of units drawn" option in the Modify menu you can generate a larger crystal. To get the coordinates for the atoms in this crystal I found that saving to xsf (File - Save XSF structure) gives a file in which all the coordinates are printed.
Back to top
 
 

Gerrit-Jan Linker
Linker IT Software
Email WWW Gerrit-Jan Linker   IP Logged
Pages: 1