Pos2xcry.pl: Difference between revisions
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Useful_scripts | go back to [[Main Page]], [[Computational Resources]], [[Scripts]], [[Useful_scripts]] | ||
1) COMMENT: first of all, you have to create a file named "atoms.dat" in one directory. This file looks like: | 1) COMMENT: first of all, you have to create a file named "atoms.dat" in one directory. This file looks like: | ||
Revision as of 15:24, 7 June 2010
go back to Main Page, Computational Resources, Scripts, Useful_scripts
1) COMMENT: first of all, you have to create a file named "atoms.dat" in one directory. This file looks like:
atoms.dat
with one atom type per line, and in the same order you have them in your POSCAR file.
2) As soon as you have done it, copy this source:
File:Pos2xcry.tgz
BUT YOU HAVE TO CHANGE THE PATH THAT APPEARS IN LINE 29 (/home/lbellarosa/Lavoro/IRMOF-Zn/atoms.dat) with
the path where you put your "atoms.dat" file (i.e., /home/nlopez/Trabajo/atoms.dat).
3) Now you can run the script typing:
pos2xcry.pl CONTCAR/POSCAR