Dear Maryam Jamaati, Could you please elaborate your problem. What did you mean by "for different physical systems".
Thanks & Regards Afsal From: "maryam jamaati" <m.sjama...@gmail.com> To: siesta-l@uam.es Sent: Monday, February 5, 2018 2:20:30 PM Subject: Re: [SIESTA-L] wsf.band.max problem Dear Afsal, Thanks a lot for your kind helps. We read the mentioned tutorial. But our problem doesn't solve. We want to know how one can specify WFS.Band.Max for different physical systems. Best regards, Maryam Jamaati On Fri, Feb 2, 2018 at 2:13 AM, KAREEKUNNAN Afsal < [ mailto:af...@jaist.ac.jp | af...@jaist.ac.jp ] > wrote: Dear Maryam Jamaati, It is specified by putting the number of highest band you need to calculate fatbands. An example is given below. WFS.Write.For.Bands .true. WFS.Band.Min 1 WFS.Band.Max 10 This gives the information for bands from 1 to 10. Note that WFS.Band.Min represent the band with lowest energy. You may also refer to this tutorial by Prof. Javier Junquera on fatbands. [ http://personales.unican.es/junqueraj/JavierJunquera_files/Metodos/Structuralproperties/Fatbands-SrTiO3/Exercise-Fatbands-SrTiO3.pdf | http://personales.unican.es/junqueraj/JavierJunquera_files/Metodos/Structuralproperties/Fatbands-SrTiO3/Exercise-Fatbands-SrTiO3.pdf ] For more tutorials, refer to his page [ http://personales.unican.es/junqueraj/JavierJunquera_files/Metodos/Hands-on-session.html | http://personales.unican.es/junqueraj/JavierJunquera_files/Metodos/Hands-on-session.html ] Thanks & Regards Afsal From: "maryam jamaati" < [ mailto:m.sjama...@gmail.com | m.sjama...@gmail.com ] > To: [ mailto:siesta-l@uam.es | siesta-l@uam.es ] Sent: Friday, February 2, 2018 1:48:49 AM Subject: [SIESTA-L] wsf.band.max problem Dear siesta users, How we can specify number of wfs.band.max for calculation of fatband? sincerely yours, maryam jamaati
