[DFTB-Plus-User] writing files during MD run
Lukas Cvitkovich
l.cvitkovich at gmail.com
Fri Jan 15 12:21:18 CET 2021
Dear DFTB+ experts,
I would like to analyze the DOS and some MOs of a given system during an
MD run. It would be great if I could also plot certain MOs with
/waveplot/ after the MD simulation is finished. As far as i understood,
I need the files /detailed.xml/ and /eigenvec.bin/ in order to run
/waveplot/. This works perfectly but unfortunately only for the last
step of the MD run. Is it possible to print those files and also
/band.out/ and the PDOS during the MD at each n steps? I couldn't find
anything like that in the manual.
Thank you for your help! It is highly appreciated.
Best,
Lukas
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