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
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at WWW:
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