[Wien] error in lapw2

[Peter Blaha]

Did you also do point 1+2 of the faq page ?

Did you check the   "Another possibility"   of that page.

Did you see any changes. Is the error again in the 8th iteration ?

grep :DIS case.scf

Very often with the new mixer versions, ghostbands appear due to 
"user-errors" or due to a special case where the energy parameters need 
hand-tuning.

Buth without details, nobody can help.

On 06/28/2013 05:45 PM, ben amara imen wrote:
> i'm working on ternary compound with spinel symmetry. When I do
> runsp_lapw, the SCF failsafter 8 iterations wiith the following error:
> *"L2main-QTL-B.GT.15 Ghostbands check scf files "*
> **I read something about this error such as : The scf cycle fails after
> a few iterations  which gives some suggestions for this error :
> http://www.wien2k.at/reg_user/faq/scf.html
>
> I chose the suggestion number 4 :  reduce the mixing parameter from 0.2
> to 0.1 then restart the cycle with runsp_lapw but the error still !!!!!
> can some help me please
> best regards
>
>
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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: 
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