[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

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20210115/6cffba56/attachment.htm>


More information about the DFTB-Plus-User mailing list