[Wien] (no subject)

[kalsoom Khan]

Thanks Sir Peter Blaha for the reply... Ok i will try again



On Monday, March 24, 2014 10:34 AM, Peter Blaha <pblaha at theochem.tuwien.ac.at> wrote:
 
2 possible sources of error:

a) Your struct file is wrong.  What are your RMT radii ? Are the 
distances (case.outputnn) in agreement with experiment ??

b) your case.inst file is wrong since you started once with a wrong 
structure.   rm Ce2PdIn8.inst;   then do the initialization again.


On 03/24/2014 10:03 AM, kalsoom Khan wrote:
> Dear All
> Please help me, i am doing initialization but i get this error
>
>    recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96)
>                  5: LSDA
>                 11: WC-GGA (Wu-Cohen 2006)
>                 19: PBEsol-GGA (Perdew etal. 2008)
> 13
>    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
> -9.8
> LSTART ENDS
> 0.144u 0.020s 0:05.27 3.0%      0+0k 0+1064io 0pf+0w
> ERROR !!! nstop,iter,tets,test 362 1 9.999999974752427E-007
> nstop,iter,tets,test 362 1 9.999999974752427E-007 nstop,iter,tets,test
> 362 1 9.999999974752427E-007 nstop,iter,tets,test 362 1
> 9.999999974752427E-007
> You have to change your atomic configuration in Ce2PdIn8.inst
> -----> continue with kgen or edit the Ce2PdIn8.inst file and rerun
> lstart (c/e)
>
>
> So please help me.
> with regards
> KKhan
>
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: blaha at theochem.tuwien.ac.at    WWW: 
http://info.tuwien.ac.at/theochem/
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