[DFTB-Plus-User] issues on waveplot

Mat Toliday djlets2004 at yahoo.co.uk
Tue Feb 2 10:16:02 CET 2021


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:    #yiv4334209814 P {margin-top:0;margin-bottom:0;}



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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