Ngeom.sh: Difference between revisions
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Lbellarosa (talk | contribs) New page: go back to Main Page, Computational Resources, Scripts, Scripts for VASP The script ''ngeom.sh'' creates a MOLCAR file of an optimization. '''Launching''': ''ngeom.sh OU... |
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'''Output file''': MOLCAR | '''Output file''': MOLCAR | ||
''Used files/subprograms''': ''x.Cell'' | '''Used files/subprograms''': ''x.Cell'' | ||
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[[Image:Cell.tgz]] | [[Image:Cell.tgz]] | ||
uncompress it and compile it: f77 Cell.f -o x.Cell. Place it in a directory of your choice (for simplicity, named directory A). | uncompress it and compile it: ''f77 Cell.f -o x.Cell''. Place it in a directory of your choice (for simplicity, named directory A). | ||
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3) CHANGE IN LINE 14 OF ''ngeom.sh'' path=/home/lbellarosa/src/complex/Cell with the path of where you put your directory A. | 3) CHANGE IN LINE 14 OF ''ngeom.sh'' ''path=/home/lbellarosa/src/complex/Cell'' with the path of where you put your directory A. | ||
Latest revision as of 15:38, 22 June 2010
go back to Main Page, Computational Resources, Scripts, Scripts for VASP
The script ngeom.sh creates a MOLCAR file of an optimization.
Launching: ngeom.sh OUTCAR (no comments needed)
Output file: MOLCAR
Used files/subprograms: x.Cell
INSTALLATION STEPS[edit]
1) First of all, download the program:
File:Cell.tgz
uncompress it and compile it: f77 Cell.f -o x.Cell. Place it in a directory of your choice (for simplicity, named directory A).
2) Download the script:
File:Ngeom.tgz
and uncompress it.
3) CHANGE IN LINE 14 OF ngeom.sh path=/home/lbellarosa/src/complex/Cell with the path of where you put your directory A.
4) Now you can run the script typing:
ngeom.sh OUTCAR