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go back to [[Main Page]], [[Computational Resources]], [[Scripts]], [[Useful_scripts]]
go back to [[Main Page]], [[Computational Resources]], [[Scripts]], [[Scripts for VASP]]
 


The script ''xcr_gv.sh'' translates the coordinates from the .''xcrysden'' format to a .''com'' format in order to be read with ''gaussview''.
The script ''xcr_gv.sh'' translates the coordinates from the .''xcrysden'' format to a .''com'' format in order to be read with ''gaussview''.


    1) COMMENT: first of all, you have to create a directory called VASP/Dxcr_gv in one directory. Inside it put the following files:
 
'''Launching''': ''xcr_gv.sh file'' (it searches for the file named ''file.xcrysden'' in the actual directory: be sure you have it!)
 
'''Output file''': ''file.com'' (to be read with gview!)
 
'''Used files/subprograms''': ''temp.01, temp.02''
 
 
 
 
== INSTALLATION STEPS ==
 
 
 
1) At the beginning, you have to create a directory called VASP/Dxcr_gv somewhere. Inside it put the following files:


       [[Image:temp01.tgz]], [[Image:temp02.tgz]]
       [[Image:temp01.tgz]], [[Image:temp02.tgz]]


      and uncompress them.
and uncompress them.
 
      ''temp.01'': don't touch it, the file works perfectly in this way.
      ''temp.02'': don't touch this either; don't worry if the atoms specified here do not match yours... we are not going to run any calculation with
      gaussian!!!
 
 
2) As soon as you have done it, get this:


    2) As soon as you have done it, copy this source:
      [[Image:xcr_gv.tgz]]


      [[Image:Pos2xcry.tgz]]
and uncompress it.


      BUT YOU HAVE TO CHANGE THE PATH THAT APPEARS IN LINE 29 (/home/lbellarosa/Lavoro/IRMOF-Zn/atoms.dat) with
''Note'': YOU HAVE TO CHANGE THE PATH THAT APPEARS IN LINE 13 (path=~/bin/scripts/VASP/Dxcr_gv) with


      the path where you put your "atoms.dat" file (i.e., /home/nlopez/Trabajo/atoms.dat).
the path where you put your ''temp.01'' and ''temp.02'' files (i.e., /home/nlopez/Trabajo/VASP/Dxcr_gv).


    3) Now you can run the script typing:
3) Now you can run the script typing:


       pos2xcry.pl CONTCAR/POSCAR
       xcr_gv.sh file

Latest revision as of 15:12, 22 June 2010

go back to Main Page, Computational Resources, Scripts, Scripts for VASP


The script xcr_gv.sh translates the coordinates from the .xcrysden format to a .com format in order to be read with gaussview.


Launching: xcr_gv.sh file (it searches for the file named file.xcrysden in the actual directory: be sure you have it!)

Output file: file.com (to be read with gview!)

Used files/subprograms: temp.01, temp.02



INSTALLATION STEPS[edit]

1) At the beginning, you have to create a directory called VASP/Dxcr_gv somewhere. Inside it put the following files: 

      File:Temp01.tgz, File:Temp02.tgz

and uncompress them. 

      temp.01: don't touch it, the file works perfectly in this way.

      temp.02: don't touch this either; don't worry if the atoms specified here do not match yours... we are not going to run any calculation with
      gaussian!!!


2) As soon as you have done it, get this: 

      File:Xcr gv.tgz

and uncompress it.

Note: YOU HAVE TO CHANGE THE PATH THAT APPEARS IN LINE 13 (path=~/bin/scripts/VASP/Dxcr_gv) with

the path where you put your temp.01 and temp.02 files (i.e., /home/nlopez/Trabajo/VASP/Dxcr_gv).

3) Now you can run the script typing: 

      xcr_gv.sh file
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