[Wien] error in Hybrid functional calculation

[Peter Blaha]

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
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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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