[Wien] Energy density units in r2v file

[tran at theochem.tuwien.ac.at]

Hi,

Concerning units, it's a mess in WIEN2k. In the file
$WIENROOT/SRC_lapw0/vxclm2.f (version 14)
I can see that if the keyword VX_TAU is used then the units of
tau^{KS} are Hartree/bohr^3.
However, with VX_TAU-TAUW, the units of tau^{KS}-tau^{W} are Ryd/bohr^3.

I guess that ATU and ANG should provide values in /bohr^3 and /Ang^3,
respectively.

For spin-unpolarized calculations, case.r2v contains tau_{up} such that
the total tau is tau=2*tau_{up}.
For spin-polarized calculations, case.r2v and case.r2vdn contain
tau_{up} and tau_{dn} such that tau=tau_{up}+tau_{dn}.

F. Tran

On Fri, 12 Feb 2016, Nikola Novakovic wrote:

> Hello everybody,
> 
> just to be sure, which units are used for TAU (and TAUW) in r2v file output
> from lapw0?
> According to UG, the units for energy density should be Ryd/bohr^3? Also,
> does ATU/ANG flag in in5 file in any way change units if r2v file with
> TAU(-TAUW) data is passed to lapw5 as input in r2v file (since lapw5 does
> not know the type of data and their units)?
> 
> To my knowledge, r2v file contain only spin-up data, even in non spin
> polarized case? So every output should be multiplied by two?
> 
> Thanks in advance,
> 
> ----------------------------------------------------------
> Novakovic Nikola
> Laboratory for Nuclear and
> Plasma Physics
> VINCA Institute of Nuclear Sciences
> POB 522, 11001 Belgrade
> Serbia
> Phone: +381 11 3408 610
> 
>