Setting RWIGS

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binayprasai · #1 Post by **binayprasai** » Sat Apr 24, 2010 5:33 pm

I have three species and I want PDOS. I need to set RWIGS for each species so that I get 100% volume. This is where I am a bit confused..is this 100% volume total of all three or each should have 100%?
If this volume is total then do I need to have volume contribution proportional to the number of individual atoms?

Thanks

Danny · #2 Post by **Danny** » Tue Apr 27, 2010 1:25 pm

No, set it to the covalent Radii of your species, this way you prevent/reduce overlap of the atomic spheres, and you don't have ghost states due to neighboring atoms of a different species.

The 100% statement is a good description if you have only one type of atoms in a bulk calculation. For any calculation that is more complex, it will give you wrong results.

Danny

binayprasai · #3 Post by **binayprasai** » Thu Apr 29, 2010 1:09 am

Thanks for the reply..

I remember I used slightly greater than covalent radii.
I got volume 9.4% 28.1% and 11.3% respectively..

giacomo giorgi · #4 Post by **giacomo giorgi** » Thu Apr 29, 2010 4:10 am

My personal suggestion is to use LORBIT=12 in conjunction with PAW potential approach. In this way you get a straight evaluation of RWIGS without getting "crazy".
Of course it does not work for USPP....

Best,
Giacomo

bp249507 · #5 Post by **bp249507** » Thu Apr 29, 2010 5:12 am

Any suggestions in case of USPP?