RWIGS: Angstrom or wigner-seitz radius (au A)

Queries about input and output files, running specific calculations, etc.


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raminans
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RWIGS: Angstrom or wigner-seitz radius (au A)

#1 Post by raminans » Thu Apr 27, 2017 8:25 pm

I want to set RWIGS for a set of calculations. I have 104 atoms in my POSCAR: 2 Br 6 O 38 C 58 H

What number should be set for the RWIGS flag for projected DOS calculation? There are two numbers in POTCAR of each atom for RWIGS, one with the unit of Angstrom and the other one is au. Which one should be set for the RWIGS flag?

Should I set RWIGS like this:
RWIGS= 2*2.200 6*1.550 38*1.630 58*0.700
or like this:
RWIGS=2.200 1.550 1.630 0.700

Many thanks
Ramin

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Re: RWIGS: Angstrom or wigner-seitz radius (au A)

#2 Post by admin » Thu Jun 08, 2017 1:33 pm

as the vasp works with Angstroms, please use RWIGS given in Angstroms

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