Gv vasp.sh: Difference between revisions
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go back to [[Main Page]], [[Computational Resources]], [[Scripts]], [[ | go back to [[Main Page]], [[Computational Resources]], [[Scripts]], [[Scripts for VASP]] | ||
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'''Output file''': ''file'' (without the ''.com'' extension; ready to be read with p4v, for example) | '''Output file''': ''file'' (without the ''.com'' extension; ready to be read with p4v, for example) | ||
'''Used files/subprograms''': x.mInv | '''Used files/subprograms''': ''x.mInv'' | ||
== INSTALLATION STEPS == | == INSTALLATION STEPS == | ||
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[[Image:mInv.tgz]] | [[Image:mInv.tgz]] | ||
uncompress it and compile it: '' g77 mInv.f -o x.mInv'' and put it in the directory you want (named, for simplicity, directory A). | uncompress it and compile it: | ||
'' g77 mInv.f -o x.mInv'' | |||
and put it in the directory you want (named, for simplicity, directory A). | |||
3) CHANGE THE PATH THAT APPEARS IN LINE 12 of gv_vasp.sh | 3) CHANGE THE PATH THAT APPEARS IN LINE 12 of gv_vasp.sh | ||
/home/lbellarosa/src/complex/Cell ===> path | /home/lbellarosa/src/complex/Cell ===> path of directory A | ||
the path where you put your ''x.mInv'' program (i.e., /home/nlopez/Trabajo/directory A/x.mInv). | the path where you put your ''x.mInv'' program (i.e., /home/nlopez/Trabajo/directory A/x.mInv). | ||
4) Now you can run the script typing: | |||
gv_vasp.sh file | gv_vasp.sh file | ||
Latest revision as of 15:13, 22 June 2010
go back to Main Page, Computational Resources, Scripts, Scripts for VASP
The script gv_vasp.sh translates back the coordinates from the .com format to a normal POSCAR/CONTCAR file.
Launching: gv_vasp.sh file (it searches for the file named file.com in the actual directory: be sure you have it!)
Output file: file (without the .com extension; ready to be read with p4v, for example)
Used files/subprograms: x.mInv
INSTALLATION STEPS[edit]
1) First of all, download the program:
File:Gv vasp.tgz
and uncompress it.
2) As soon as you have done it, get this:
File:MInv.tgz
uncompress it and compile it: g77 mInv.f -o x.mInv and put it in the directory you want (named, for simplicity, directory A).
3) CHANGE THE PATH THAT APPEARS IN LINE 12 of gv_vasp.sh
/home/lbellarosa/src/complex/Cell ===> path of directory A
the path where you put your x.mInv program (i.e., /home/nlopez/Trabajo/directory A/x.mInv).
4) Now you can run the script typing:
gv_vasp.sh file