Hello Nick, Thank you for the reply:
1. Sisl can do what denchar can? That’s fantastic, I was wondering how because I will give you my feedback 😊 2. Can you let me know how though? As far I understand, sisl is made of 3 parts: sdata, sgeom, and sgrid. My guess to do a denchar calculation is to use sgrid. Then the real questions are: 3. Which nc file should I use to get the homo and lumo as in denchar? 4. Is there a specific sisl page tutorial for such? 5. What are the main sisl commands that would be equivalent to: denchar -k 3 -w 4 file.fdf ?? 6. Since there is no GitHub for denchar and since I could not find the command in the denchar manual, where can I find the commands mentioned in 4?? Thank you and eager to reading your reply. EL-abed El-abed Haidar | Doctor of Philosophy (Science) Condensed Matter Theory (CMT) Group| School of Physics THE UNIVERSITY OF SYDNEY | NSW | 2006 From: Nick Papior<mailto:nickpap...@gmail.com> Sent: Saturday, 16 January 2021 8:02 AM To: siesta-l<mailto:siesta-l@uam.es> Subject: Re: [SIESTA-L] FW: Concerning Denchar Hmm. Den tor. 14. jan. 2021 kl. 22.02 skrev ehai2584 <ehai2...@uni.sydney.edu.au<mailto:ehai2...@uni.sydney.edu.au>>: Good evening, 1. I was wondering if Denchar has problems with systems which are not orthorhombic as it was in 1.3 version? Because when I studied a molecule inside orthorhombic system, I could visualize cube files. When I study for example graphene in an hexagonal system, even though the file is not empty (13000 kb) I could not visualize it. I am pretty sure it works for other than orthorhombic cells. However, the output can only be in an orthorhomic cell. 1. 2. Does Denchar have its own GitHub like sisl? Alberto once gave a great advice of using denchar -k 3 -w 4 file.fdf which will plot only the wave-function with (original) index 4 of the third k-point in the (WFSX) file. An No, denchar is part of the siesta distribution. sisl can in principle do what denchar does, however it is not as tested as denchar (so any feedback on them would be really nice!) 1. 2. May I convert the output cube file to xsf files in siesta? You can do this with sisl sgrid input.cube output.xsf or sdata input.cube output.xsf Denchar does not write out xsf files. 1. Thank you and looking forward to your reply. EL-abed El-abed Haidar | Doctor of Philosophy (Science) Condensed Matter Theory (CMT) Group| School of Physics THE UNIVERSITY OF SYDNEY | NSW | 2006 -- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/<https://protect-au.mimecast.com/s/3lWHC3QNPBiE3LELIgu0O3?domain=max-centre.eu/>) -- Kind regards Nick
-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
