[Wien] error in Hybrid functional calculation

[Anurag Chaudhry]

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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