[Wien] error in calculating elastic constants

[Peter Blaha]

You have at least tell us, which package you are using.

But my suspicion is that you have to edit   eos.job (and also the other 
jobs) and make them "spin-polarized"; i.e. exchange run_lapw by 
runsp_lapw; add dstart -up/dn lines, ....

On 01/29/2013 10:11 AM, idris.09 idris wrote:
> Dear wien2k users
> i am facing a problem when i try to calculate the elastic constants of
> spinpolarized system
>
> i get the following error when i run ./eos.job
>
> eos___0.0
> DSTART ENDS
> 7.402u 0.018s 0:07.39 100.2%    0+0k 0+904io 0pf+0w
>   LAPW0 END
> LAPW1 - Error
>
>>    stop error
> ERROR status in eos___0.0
> would you please look into this
>
> with regards
> Idris
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> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>

-- 

                                       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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