[Wien] electron density

[tran at theochem.tuwien.ac.at]

Hi,

If the 1st keyword of the 2nd line in case.in0 is R2V, then
the xc-potential is written in case.r2v. This is the same for
GGA and mBJ. In addition, for mBJ, lapw0 is called a 2nd time with
option -grr to calculate the average of grad(rho)/rho, but
case.r2v_grr is not used.

For the electron density you can use "x lapw2 (-c -up/dn) -all X Y",
where X and Y (in Ry) define the energy range (not with respect to
Fermi energy).

F. Tran

On Mon, 4 Aug 2014, mohamadreza sahmani wrote:

> Dear Wien2k developers and users
> 1. How exchange-correlation (r2v) in GGA method differs with r2v and r2v_grr in mBJ method?
> 2. How to select E-range for lapw2 for electron density? (In other words, is the energy compared to fermi energy?) What's the unit of energy (Ry or eV) here?
> 
> Thanks
> Reza Sahmani, University of Mohaghegh, Iran
> 
>