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, rahn...@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: *t...@theochem.tuwien.ac.at
*To: *"A Mailing list for WIEN2k users" <wien@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, rahn...@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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