RE: [SIESTA-L] [***Posible SPAM***] RE: number of k-points in denchar
Dear Rajesh, Sorry I have no idea about this error. I would also like to know if someone else can provide a solution. Best, 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: Rajesh_Dutta Sent: 2022年9月7日 14:50 To: Fanmiao Kong ; siesta-l@uam.es Subject: Re: [SIESTA-L] [***Posible SPAM***] RE: number of k-points in denchar Dear Fanmiao, Many thanks for the information, I exactly needed thatinfo. BTW, I was playing with different PP format (.psf and .psml) to have a test on result. Mg.psml downloaded from pseudo dojo through some following error: ** POLgen: Perturbative polarization orbital with L= 1 POLgen: Polarization orbital for state 3s POLARIZATION: Iteration to find the polarization orbital has failed ! sys::die: Program terminated Stopping Program from Node:0 Please try with a Rc no bigger than2.1037069778585620 Bohr sys::die: Program terminated Stopping Program from Node:0 ** I guess I can not modify the downloaded psml file with smaller Rc as suggested by the program. Is there any way to modify or any input that I can give inside the Siesta to fix this error? Thanks and best regards, Rajesh -- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
Re: [SIESTA-L] [***Posible SPAM***] RE: number of k-points in denchar
Dear Fanmiao, Many thanks for the information, I exactly needed thatinfo. BTW, I was playing with different PP format (.psf and .psml) to have a test on result. Mg.psml downloaded from pseudo dojo through some following error: ** POLgen: Perturbative polarization orbital with L= 1 POLgen: Polarization orbital for state 3s POLARIZATION: Iteration to find the polarization orbital has failed ! sys::die: Program terminated Stopping Program from Node:0 Please try with a Rc no bigger than2.1037069778585620 Bohr sys::die: Program terminated Stopping Program from Node:0 ** I guess I can not modify the downloaded psml file with smaller Rc as suggested by the program. Is there any way to modify or any input that I can give inside the Siesta to fix this error? Thanks and best regards, Rajesh -- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
[SIESTA-L] [***Posible SPAM***] RE: number of k-points in denchar
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 On Behalf Of Rajesh_Dutta Sent: 06 September 2022 09:56 To: siesta-l@uam.es 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 -- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
