[DFTB-Plus-User] Waveplot

Magdalena Ka┼║mierczak m.kazmierczak at cent.uw.edu.pl
Mon Nov 11 01:29:49 CET 2019


Dear All,

I've just started working with DFTB+ software and while working with
the waveplot function, I encountered a few problems and questions.

1) Is there any way to create a file similar to the one created during
normal dftb+ optimization (detailed.out) but while using waveplot
tool?

2)  Is it possible to perform waveplot and DOS calculation for only
one point (gamma/k)?
Or how to check in which point the calculation is done?
3)  Is there any smart and easy way to check the homo/lumo energy in
this one specific point?

Best regards,

Magdalena Ka┼║mierczak
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