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DOS projection in Bader volume for VASP 5.4
Posted: Fri Feb 24, 2017 4:20 am
by brightzhang
Hey Graeme,
Do we have DOS projection in Bader Volume for VASP 5.4? There was one for older versions of VASP?
Best
Liang
Re: DOS projection in Bader volume for VASP 5.4
Posted: Fri Feb 24, 2017 4:01 pm
by graeme
This is a good question and one that keeps coming up. I've promised to look into this and a little extra motivation is helpful. It might just require a simple update to the installation script -- I will get to this by spring break, for sure!
Re: DOS projection in Bader volume for VASP 5.4
Posted: Sun Mar 05, 2017 6:00 pm
by brightzhang
Thanks! One of my colleagues asked me for it. I have also suggested him to follow the update on this forum.
Re: DOS projection in Bader volume for VASP 5.4
Posted: Sat Mar 18, 2017 5:37 pm
by graeme
I've updated the mkbrdpro.pl script in vtstcode to work with vasp 5.4 so that it builds now.
Some instructions can be found at this old page:
http://theory.cm.utexas.edu/vtsttools_old/dos/
One difference is that you should not change the makefile; instead, change the /src/.objects file by adding the bdrpro.o object after the sphro.o object:
sphpro.o \
bdrpro.o \
I have not tested to see if it works yet, so if anyone does try it I would be very interested to know if there are any problems. If it does work, I'll update the documentation and maintain this functionality moving forward.