[Pw_forum] LSDA calculation with Hybrid functional

[Lorenzo Paulatto]

On Saturday, November 5, 2016 8:21:31 PM CET Rita Maji wrote:
> Hi all,
> just for clarification ,
> what does projected density of states actually calculate, is it overlap
> between kohn-sham orbital with the orbital consier in pseudo potential or
> something else, can anybody please explain this in detail.


Dear Rita,
it is exactly that. The only manipulation done on the wavefunctions in the 
pseudopotential is that they are orthogonalized.

hth

p.s. If you want to have the energy printed at each scf sub-iteration edit 
electrons.f90  and change the value of printout, around line 80:
  IF ( dft_is_hybrid() ) THEN
     printout = 0  ! do not print etot and energy components at each scf step
     !printout = 1  ! print etot, not energy components at each scf step
  ELSE IF ( lmd ) THEN

Set it to 1 or 2 to have the energy printed, note that the HWF estimate won't 
make sense as the exact exchange term is not added to it





-- 
Dr. Lorenzo Paulatto 
IdR @ IMPMC -- CNRS & Université Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www:   http://www-int.impmc.upmc.fr/~paulatto/
mail:  23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05