[Wien] WARNING IN Commandline: x lstart

[JUPHY SANJAY]

Respected Prof. P. Blaha Sir,
I am not saying that in your w2web/structgen the value of R0 are not set
correctly.
But in my calculation the warning is

WARNING: R0 for atom    1 Z= 57.00 too big

WARNING: R0 for atom    2 Z= 33.00 too big

When I create structure by structgen it contain R0=0.00010000.
Sir, May I request you to give any idea to resolve this warning.
Sir, I am new User of wien2k so please don't mind for any inconvenience.
Sir,I am waiting for your reply.

With warm Regards And
         Thanks
Sanjay



On Wed, Jun 16, 2010 at 11:51 AM, JUPHY SANJAY <juphysanjay at gmail.com>wrote:

> Respected Prof. P. Blaha Sir & All wien2k users,
> Today when I was doing calculation I found flowing warning in
> Commandline: *x lstart *
> Program input is: *"11 -6.0 "*
>
>   SELECT XCPOT:
>   recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96)
>                 5: LSDA
>                11: WC-GGA (Wu-Cohen 2006)
>                19: PBEsol-GGA (Perdew etal. 2008)
>   SELECT ENERGY to separate core and valence states:
>
>   recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)
>   ALTERNATIVELY: specify charge localization
>   (between 0.97 and 1.0) to select core state
>
> WARNING: R0 for atom    1 Z= 57.00 too big
>
>
> WARNING: R0 for atom    2 Z= 33.00 too big
>
> LSTART ENDS
> 0.239u 0.015s 0:00.25 96.0%	0+0k 0+0io 0pf+0w
>
> Sir, I reduced the RMT's but I got same warning and also change the energy to separate core and valence states.
>
> Sir, How can I specify charge localization (between 0.97 and 1.0) to select core state and where ?
> Sir, May I request you to guide me to Resolve this warning I will be very grateful to you for sparing valuable time for me.
>
> With Warm Regards
> Thanks
>
> SANJAY KUMAR SINGH.
> Research Scholar.
> Condensed Matter Theory Group.
> School Of Studies In Physics.
> Jiwaji University.
> Gwalior (M.P)– 474 011.
> India.
>



-- 
SANJAY KUMAR SINGH.
Research Scholar.
Condensed Matter Theory Group.
School Of Studies In Physics.
Jiwaji University.
Gwalior (M.P)– 474 011.
India.
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