Dear Rajesh, For your first question, I think if you plot the wavefunction from SystemLabel.bands.WFSX, then the answer is yes. The program Denchar plot the wavefunctions of selected bands (controlled by options: WFS.Write.For.Bands, WFS.Band.Min, WFS.Band.Max) for all the k points that you specify in %block BandLines. In the SystemLabel.bands file there is same number of k points.
Of course you can reduce the number of k points by using %block WaveFuncKPoints. Then you use denchar and plot the data from SystemLabel.selected.WFSX (cp SystemLabel.selected.WFSX SystemLabel.WFSX). I don't think this option will affect the charge density in SystemLabel.RHO file. Kind regards, Fanmiao Fanmiao Kong Department of Materials, Trinity College, University of Oxford Tel: +44 (0)7529931806 / +86 13162054601 16 Parks Road, OX1 3PH, Oxford, UK -----Original Message----- From: siesta-l-requ...@uam.es <siesta-l-requ...@uam.es> On Behalf Of Rajesh_Dutta Sent: 06 September 2022 09:56 To: firstname.lastname@example.org Subject: [SIESTA-L] number of k-points in denchar Dear Siesta members and expert users, I am computing electron density using Denchar and it says "Generating values of wavefunction on the grid for k-point ##" Is this number of k-points same as written in SystemLabel.bands file? Is it the number given in %block BandLines? What if I calculate for some selected bandlines to reduce this k-point number using SystemLable.selected.WFSX, will it give me the complete charge density? Your help and suggestions would be highly appreciated. -Rajesh
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