[Wien] Energy density units in r2v file

[tran at theochem.tuwien.ac.at]

One more thing: you should use the options VX_TAU and VX_TAU-TAUW only
with PBE clmsum/vrespsum (i.e., post-PBE plotting). Otherwise the plots
will be wrong.

On Fri, 12 Feb 2016, tran at theochem.tuwien.ac.at wrote:

> 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
>> 
>> 
>