[Wien] WARNING IN Commandline: x lstart

[Peter Blaha]

The answer was already given: Edit the struct file in an editor and change that value.

PS: What version of WIEN2k are you using ? Try to upgrade.

JUPHY SANJAY schrieb:
> 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 
> <mailto: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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-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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