[Wien] XCPOT = 99 is available?

[tran at theochem.tuwien.ac.at]

Hi,

during initialization (init_lapw), these are the functionals listed in
vxclm2.f from SRC_lstart (and not SRC_lapw0) that can be used.
But, after the initialization is finished you can select any functional
you want in case.in0 (e.g., 99) before starting scf.

F. Tran

On Thu, 11 Jul 2013, Chang-Jong Kang wrote:

> Dear Prof. Blaha and Wien2k users,
> 
> I found that some exchange-correlation functionals are available but
> init_lapw dose not show them.
> 
> The list of them is in the "vxclm2.f" source file in SRC_lapw0.
> 
> Among them, IGRAD = 99 is Exc and Vxc = 0.
> 
> I tried the # 99, x lstart error happened.
> 
> When I again initialized it with XCPOT = 5 (LSDA) and then changed XCPOT to
> 99,
> x lapw0 error happened.
> 
> My question is, how to use XCPOT # 99 (Exc and Vxc = 0).
> 
> Is there any trick to use it?
> 
> 
> Regards,
> Chang-Jong Kang
>