script for combining multiple vasprun.xml

Vasp transition state theory tools

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script for combining multiple vasprun.xml

Post by vimal »

Dear Graeme,

I am working on a MD simulations using VASP.
I have to break my calculations after certain picoseconds because of the restrictions in the computer time.
In this way, i end up with multiple vasprun.xml.
Therefore, i wanted to know, if you have any scripts that can help me to comibine these multiple xml files
to one file that help to visulaize the structure in P4Vasp.

2) Also, i used the file to split my xdatcar to poscar files.
but i face problems. Atoms were rearranged.
(i.e) metal atom replaced by the oxygen atoms or hydrogen atoms.
I found out that this is an error, because when i looked at the individual geometries they are fine.
Can you please figure it out where i am going wrong.

3) Also, i generated file using script but they are not opened in jmol for no reasons.
Do you have experience with similar problems as well.
please help.

look forward hearing from you.
if you need somefiles to be uploaded please let me know.

Best regards,
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