Pos2xcry.pl: Difference between revisions
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Lbellarosa (talk | contribs) New page: 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... |
Lbellarosa (talk | contribs) No edit summary |
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with one atom type per line, and in the same order you have them in your POSCAR file. | 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 | 2) As soon as you have done it, copy this source: | ||
[[posxcry.pl]] | [[posxcry.pl]] | ||
BUT YOU HAVE TO CHANGE THE PATH THAT APPEARS | 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). | the path where you put your atoms.dat file (i.e./home/nlopez/Trabajo/atoms.dat). | ||
Revision as of 16:56, 19 May 2010
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:
posxcry.pl
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