[Wien] HF error

[Gavin Abo]

In CuBr2C6H7N2hy.inc, is IPRINT set to 1 for "all" (not just some) atoms?

If you open CuBr2C6H7N2hy.corewf in a text editor, is there anything 
unusual in the file like is the data incomplete or have any strange 
characters (like *** or NaN)?

On 2/29/2016 11:35 PM, rahnama at hsu.ac.ir wrote:
> Dear Tran,
> Thank you very much for your reply. I have checked two files: 
> CuBr2C6H7N2hy.corewf and CuBr2C6H7N2hy.inc. There are not any problem 
> in two files but unfortunately this error appear in first cycle in Hf 
> calculation. I do not know how to solve this problem? Thank you again 
> for your comments.
> Rahnama
>
>
> ------------------------------------------------------------------------
> *From: *tran at theochem.tuwien.ac.at
> *To: *"A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
> *Sent: *Monday, February 29, 2016 8:57:21 PM
> *Subject: *Re: [Wien] HF error
>
> Is the file CuBr2C6H7N2hy.corewf empty? If yes, then it probably means
> that the value of the "IPRINT" in CuBr2C6H7N2hy.inc are 0 instead of 1
> (see user's guide). CuBr2C6H7N2hy.corewf is the file which contains
> the core orbitals.
>
> Be careful that hybrid functionals are several orders of magnitude more
> expensive than LDA/GGA.
>
> F. Tran
>
> On Mon, 29 Feb 2016, rahnama at hsu.ac.ir wrote:
>
> > Dear Wien2k users:
> >
> >  For Hybrid functional (HF) calculations, I have faced with this error:
> >
> >
> >
> > LAPW0 END
> >
> > LAPW0 END
> >
> > LAPW1 END
> >
> > LAPW2 END
> >
> > CORE    END
> >
> > Forrtl: severe (64): input conversion error, unit 29, file 
> /home/CuBr2C6H7N2hy/CuBr2C6H7N2hy.corewf
> >
> > Image                    PC            Routine Line              Source
> >
> > hf                           0000000  Unknown Unknown        Unknown
> >
> > …
> >
> >
> >
> >
> >
> > Please let me know, how to solve this problem?
> >
> > Regards,
> >
> > Rahnama
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