Pos2xcry.pl: 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]] | ||
''pos2xcry.pl'' is a script written in pearl that translates a POSCAR/CONTCAR file into a ''.xcrysden'' file, ready to be read with ''xcrysden''. This particular version of ''pos2xcry.pl'' does not need any input data typing. | |||
'''Launching''': pos2xcry.pl file (file=POSCAR/CONTCAR) | '''Launching''': pos2xcry.pl file (file=POSCAR/CONTCAR) | ||
1) First of all, you have to create a file named "atoms.dat" in one directory. This file looks like: | '''Output file''': ''file.xcrysden'' (ready to be read with xcrysden) | ||
'''Used files/subprograms''': ''atoms.dat'' | |||
== INSTALLATION STEPS == | |||
1) First of all, you have to create a file named "atoms.dat" in one directory (named, for simplicity, directory A). This file looks like: | |||
[[atoms.dat]] | [[atoms.dat]] | ||
with one atom type per line, and in the same order you have them in your POSCAR/POTCAR file. | with one atom type per line, and in the same order you have them in your POSCAR/POTCAR file. | ||
2) As soon as you have done it, take this: | 2) As soon as you have done it, take this: | ||
| Line 17: | Line 31: | ||
and uncompress it. YOU HAVE TO CHANGE THE PATH THAT APPEARS IN LINE 29 (/home/lbellarosa/Lavoro/IRMOF-Zn/atoms.dat) with | and uncompress it. YOU HAVE TO CHANGE THE PATH THAT APPEARS IN LINE 29 (/home/lbellarosa/Lavoro/IRMOF-Zn/atoms.dat) with | ||
the path | the path of directory A (i.e., /home/nlopez/Trabajo/directory A/atoms.dat). | ||
3) Now you can run the script by typing: | 3) Now you can run the script by typing: | ||
pos2xcry.pl CONTCAR/POSCAR | pos2xcry.pl CONTCAR/POSCAR | ||
Latest revision as of 15:10, 22 June 2010
go back to Main Page, Computational Resources, Scripts, Scripts for VASP
pos2xcry.pl is a script written in pearl that translates a POSCAR/CONTCAR file into a .xcrysden file, ready to be read with xcrysden. This particular version of pos2xcry.pl does not need any input data typing.
Launching: pos2xcry.pl file (file=POSCAR/CONTCAR)
Output file: file.xcrysden (ready to be read with xcrysden)
Used files/subprograms: atoms.dat
INSTALLATION STEPS[edit]
1) First of all, you have to create a file named "atoms.dat" in one directory (named, for simplicity, directory A). This file looks like:
atoms.dat
with one atom type per line, and in the same order you have them in your POSCAR/POTCAR file.
2) As soon as you have done it, take this:
File:Pos2xcry.tgz
and uncompress it. YOU HAVE TO CHANGE THE PATH THAT APPEARS IN LINE 29 (/home/lbellarosa/Lavoro/IRMOF-Zn/atoms.dat) with
the path of directory A (i.e., /home/nlopez/Trabajo/directory A/atoms.dat).
3) Now you can run the script by typing:
pos2xcry.pl CONTCAR/POSCAR