DOS projection in Bader volume for VASP 5.4

Bader charge density analysis

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brightzhang
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DOS projection in Bader volume for VASP 5.4

Post by brightzhang »

Hey Graeme,

Do we have DOS projection in Bader Volume for VASP 5.4? There was one for older versions of VASP?

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Liang
graeme
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Re: DOS projection in Bader volume for VASP 5.4

Post 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!
brightzhang
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Joined: Tue May 01, 2012 4:06 am

Re: DOS projection in Bader volume for VASP 5.4

Post by brightzhang »

Thanks! One of my colleagues asked me for it. I have also suggested him to follow the update on this forum.
graeme
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Re: DOS projection in Bader volume for VASP 5.4

Post 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.
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