[Wien] WARNING with eece (EF not accurate)

[Peter Blaha]

Compare your case.in2 and in2eece files. How do they differ ??

It might be the EMIN in your case.ineece is too low and you are cutting 
states ???

On 09/29/2016 12:32 PM, Kyohn Ahn wrote:
> Dear WIEN2k users
>
> In my [runsp_lapw -so -eece] run,
> [x lapw2 -eece] shows a strange work.
>
> x lapw0 -p
> x lapw1 -up -p
> x lapw1 -dn -p
> x lapwso -up -orb -p
> x lapw2 -up -p -c -so
> x lapw2 -dn -p -c -so
> x lcore -up
> x lcore -dn
> x lapwdm -up -p -so -c
> x lapw2 -c -up -so -p -eece
> x lapw2 -c -dn -so -p -eece
> x lapw0 -p -eece
> x orb -up -p
> x orb -dn -p
> x mixer -eece -orb
>
> In the first call of lapw2 (without -eece)
> there is no problem.
>
> However in the second call of lapw2 (with -eece),
> the code warns me for the integration.
> * WARNING: EF not accurate, new emin,emax,NE-min,NE-max
> * not only once, but "every" cycle
>
> It there anyone who had similar experiences?
>
>
>
> My system is a cubic perovskite (transition-metal oxide)
> with ferromagnetic insulating phase.
>
> * I tried both of [TETRA] and [TEMP 0.005].
> TETRA shows above problem, but describe well the insulating state.
> TEMP does not show the EF problem, but I could not get the insulating
> solution with TEMP.
>
> * Also I tried with a high k-mesh (32x32x32),
> but the problem still appeared.
>
>
>
> Thank you for reading this email.
> Any response in this regard will be very helpful for me.
>
> With best regards
>
> - Kyohoon
>
>
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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    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
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