density of states - HSE/GW

Message

chandrima · #1 Post by **chandrima** » Tue Mar 01, 2011 4:34 pm

Hi,
I realize there have been various discusions regarding plotting the DOS for HSE/GW calculations. I just needed to clarify that if I want to calculate the DOS for a GW calculation do I first have to do an HSE calculation and then the usual GW?
Also if I want to compute the DOS for an HSE calculation is there a way I could do that?

Thanks.

superyoyo · #2 Post by **superyoyo** » Mon Mar 07, 2011 2:32 pm

Hi Chandrima,

I have no idea for GW but for HSE I might be able to compute DOS. However, I am not so sure if it is physically making sense. To do so, we just do a scf-run without putting ICHARG = 11 in the INCAR file. The other parameters, e.g, LORBIT or NEDOS are still valid. I have tried it and the results look fine. I still wonder if this is a practical method to compute DOS by HSE.

Cheers!

chandrima · #3 Post by **chandrima** » Sat Mar 12, 2011 6:17 pm

Thanks.