Actually I want to draw the HOMO and LUMO obitals. I already tried without setting the range of k-point, and I got a huge WSF file and over one thousand .cube files that almost exceed the harddrive space. So I need to determine the range of DOS I need and generate only HOMO and LUMO .cube file. In order to do it, I need to use "WaveFuncKPoints", right?
I did use +/- 10 eV when I convert the EIG file. If I set emin and emax to different values, the program will automatically show me the DOS in different range, right? Could you let me know what the maximum range I can get? +/-30 eV or even larger? I am just curious. On Wed, Mar 13, 2013 at 5:49 PM, Karolina Milowska < [email protected]> wrote: > Dear Bin Wang, > > It depends on what you would like to see, what are you interesting in. Is > it something around Efermi? How far (in eV)? Emin and Emax determine the > "window" for DOS. For first time you can choose +/- 10eV around Efermi and > you can see if it is enough. > > Best regards, > Karolina Milowska > > > 2013/3/13 Bin Wang <[email protected]> > >> Dear Siesta users, >> Sorry for another dumb question. I got the DOS plot by setting the emin, >> emax, eta, and ne. But I cannot find any reference on how to determine the >> emin and emax values. Could anybody teach me how to do it? Or show me some >> references? I don't have anybody to ask in my lab, so I really appreciate >> your help. >> Thank you in advance! >> >> >> Bin >> >> >
