[DFTB-Plus-User] issues on waveplot

[toufik esssakhri]

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


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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

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