[Wien] Warning in LAPW2

[Peter Blaha]

If it happens frequently, change kmesh or FERMI-method (TETRA/TEMP/GAUSS).
You can simply continue.

> Can anybody tell me what this means?
> 
> WARNING: EF not accurate, new emin,emax,NE-min,NE-max
> 
> appearing in lapw2 after several "normal" iterations? In fact, it comes with some numbers, as
> 
>   0.683338142775920        237.999715434336        238.001716725063
>   lapw2 -up   (04:30:00)  WARNING: EF not accurate, new emin,emax,NE-min,NE-max  0.683338132929384
> 
> I'm doing a structural relaxation, trying to converge all three charge, energy and forces. The problem seems 
> to be the energy which is oscillating in the latest scf cycles. Should I stop the calculation and change 
> emin,emax,NE-min and NE-max as the message says? Starting from scratch or not?
> 
> Any help would be greatly appreciated.
> 
> Roberto
> 
> 
> -- 
> ------------------------------------------
> Roberto Iglesias
> High Temperature Materials Project
> Laboratory for Materials Behaviour
> Nuclear Energy and Safety Department
> OHLD/013
> PAUL SCHERRER INSTITUT
> CH-5232 Villigen PSI
> phone: +41 (0)56 310 54 81
> fax:   +41 (0)56 310 35 65
> e-mail: roberto.iglesias at psi.ch
> Internet: www.psi.ch
> -----------------------------------------
> 
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> 


                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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