[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
Sent from Yahoo Mail on Android
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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