[Wien] (no subject)

[Stefaan Cottenier]

It is very likely that your case.inst file is not consistent with your 
case.struct. You might have been trying various things in this folder, 
and eventually started init_lapw with an inappropriate case.inst 
present? Delete case.inst, start init_lapw again, and the problem will 
probably have disappeared.

Stefaan



On 5/04/2014 21:00, kalsoom Khan wrote:
> Dear All
> I am doing SCF but i get ths problem in initialization
>
>  >   lstart      (20:57:50)   SELECT XCPOT:
>    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
> 0.140u 0.016s 0:06.17 2.4%      0+0k 0+1056io 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)
>
> Please help me in solving the problem
> with best regards
> KKhan
>
>
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