[DFTB-Plus-User] issues on waveplot

Bálint Aradi aradi at uni-bremen.de
Wed Feb 3 10:11:26 CET 2021


Dear Toufik,

this is just a warning. If it relates to elemens, which are not present
in your calculaton, so you can ignore it. We will try to clean up the
warning system to eliminate such unnecessary ones.

Best regards,

Bálint


On 03.02.21 10:05, toufik esssakhri wrote:
> Dear Mat,
> Thank you for your help, but unfortunately I am still getting the same
> warning.
> 
> Regards
> Toufik
> 
> ------------------------------------------------------------------------
> *De :* DFTB-Plus-User <dftb-plus-user-bounces at mailman.zfn.uni-bremen.de>
> de la part de Mat Toliday via DFTB-Plus-User
> <dftb-plus-user at mailman.zfn.uni-bremen.de>
> *Envoyé :* mardi 2 février 2021 10:16
> *À :* User list for DFTB+ related questions
> <dftb-plus-user at mailman.zfn.uni-bremen.de>
> *Cc :* Mat Toliday <djlets2004 at yahoo.co.uk>
> *Objet :* Re: [DFTB-Plus-User] issues on waveplot
>  
> Hello,
> The warnings occur because the wfc file has the basis for all the atoms,
> but you are only using a subset of them. In your input file you should add:
> ParserOptions {
> IgnoreUnprocessedNodes = yes
> }
> I think this will do it.
> Yours 
> Mat
> 
> 
> Sent from Yahoo Mail on Android
> <https://go.onelink.me/107872968?pid=InProduct&c=Global_Internal_YGrowth_AndroidEmailSig__AndroidUsers&af_wl=ym&af_sub1=Internal&af_sub2=Global_YGrowth&af_sub3=EmailSignature>
> 
>     On Tue, 2 Feb 2021 at 9:45, toufik esssakhri
>     <tousak at hotmail.fr> wrote:
> 
> 
>     Dear all,
> 
> 
>     I wanted to produce the spin density using waveplot, I got a Warning
>     and I can’t get the cube file.
> 
>     ____________________
> 
>     WARNING!
> 
>     -> The following 7 node(s) have been ignored by the parser:
> 
>     (1)
> 
>     Path: waveplot/Basis/B
> 
>     Line: 63-103 (File: wfc.matsci-0-3.hsd)
> 
>     (2)
> 
>     Path: waveplot/Basis/N
> 
>     Line: 105-145 (File: wfc.matsci-0-3.hsd)
> 
>     (3)
> 
>     Path: waveplot/Basis/Na
> 
>     Line: 189-229 (File: wfc.matsci-0-3.hsd)
> 
>     (4)
> 
>     Path: waveplot/Basis/Al
> 
>     Line: 231-290 (File: wfc.matsci-0-3.hsd)
> 
>     (5)
> 
>     Path: waveplot/Basis/Si
> 
>     Line: 292-351 (File: wfc.matsci-0-3.hsd)
> 
>     (6)
> 
>     Path: waveplot/Basis/P
> 
>     Line: 353-412 (File: wfc.matsci-0-3.hsd)
> 
>     (7)
> 
>     Path: waveplot/Basis/Cu
> 
>     Line: 484-552 (File: wfc.matsci-0-3.hsd)
> 
>     ____________________
> 
>     I am using matsci dataset:
> 
> 
>     # Definition of the basis
> 
>     Basis {
> 
>     Resolution = 0.01
> 
>     <<+ "wfc.matsci-0-3.hsd"
> 
>     }
> 
> 
>     Best regards,
> 
>     Toufik
> 
> 
>     _______________________________________________
>     DFTB-Plus-User mailing list
>     DFTB-Plus-User at mailman.zfn.uni-bremen.de
>     <mailto:DFTB-Plus-User at mailman.zfn.uni-bremen.de>
>     https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user
> 
> 
> _______________________________________________
> DFTB-Plus-User mailing list
> DFTB-Plus-User at mailman.zfn.uni-bremen.de
> https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user
> 


-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b-aradi/


-------------- next part --------------
A non-text attachment was scrubbed...
Name: signature.asc
Type: application/pgp-signature
Size: 833 bytes
Desc: OpenPGP digital signature
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20210203/8a86bec0/attachment.sig>


More information about the DFTB-Plus-User mailing list