[Wien] error in Hybrid functional calculation

[Laurence Marks]

Vasp & Wien2k positions are very similar. However, you have to run
relaxed calculation with the hybrid functional -- do not assume that
anything (lattice parameters, positions) are the same as PBE.

On Fri, Dec 12, 2008 at 6:55 AM, Anurag Chaudhry
<anuragchaudhry at yahoo.co.uk> wrote:
> Dear Prof. Blaha,
> Thank you for the modified init.f routine.  I could run the calculation
> successfully.
> I am running a 2x2 supercell (96 atoms) with VASP to get relaxed geometry.
>  I do not know about geometry optimization with WIEN2k as of now.  I assume
> VASP PAW GGA (PBE) calculations would be quite similar to WIEN2K GGA (PBE)
> results.  Is this correct ?  If yes,  then I can run a Hybrid functional
> calculation once I have the relaxed geometry.
> thanks once more.
> best regards,
> Anurag
> ________________________________
> From: Peter Blaha <pblaha at theochem.tuwien.ac.at>
> To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
> Sent: Wednesday, 10 December, 2008 23:50:12
> Subject: Re: [Wien] error in Hybrid functional calculation
>
> The error comes from program orb.
>
> Since you do not have any symmetry (P1) and apply PBE0 to Eu-f states, all
> LM combinations up to l=6 are included and this makes 49 combinations.
>
> For some reasons, in SRC_orb/init.f some arrays are only allocated with 42.
>
> I include the modified init.f routine. Put it into SRC_orb and recompile.
>
> PS: Your model for Eu impurity in SrI2 is very "limited". It produces very
> dense "Eu-planes". Most likely you would need a 2x2 (or at least a sqrt(2)x
> sqrt(2))
> supercell.
>
> Anurag Chaudhry schrieb:
>
>> I am trying to do a hybrid functional calculation with WIEN2K but came
>> across a strange error listed below
>>
>> STOP LAPW2 - FERMI; weighs written
>> STOP  LAPW2 END
>> STOP  LAPW2 END
>> STOP  LAPW2 END
>> STOP  LAPW2 END
>> STOP  SUMPARA END
>> STOP  LAPW0 END
>> STOP nlm1 too large
>>
>>  >  stop error
>
> --
>                                       P.Blaha
> --------------------------------------------------------------------------
> 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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>



-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Chair, Commission on Electron Crystallography of IUCR
www.numis.northwestern.edu/
Electron crystallography is the branch of science that uses electron
scattering to study the structure of matter.