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