[Wien] HF error

[rahnama at hsu.ac.ir]

Dear Tran, 
Thank you very much for your reply. The problem is solved with IPRINT set to 1 for all atoms. 
Thank you again for your help. 
Rahnama 


From: "Gavin Abo" <gsabo at crimson.ua.edu> 
To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at> 
Sent: Tuesday, March 1, 2016 2:41:08 PM 
Subject: Re: [Wien] HF error 

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 



_______________________________________________ 
Wien mailing list 
Wien at zeus.theochem.tuwien.ac.at 
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien 
SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html 
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20160305/721f175d/attachment.html>