[Pw_forum] LSDA calculation with Hybrid functional

[Rita Maji]

Dear Dr. Lorenzo,
I want to compare this results with already reported result using some
other package, so the convergence for each step and also at the end the
value of total energy is very necessary to get an idea whether it is
magnetic or non-magnetic ground states, that is why I want to see all
energy contribution at each iteration steps. So, according to your previous
mail changing the print command I will be able to do that .


Thanking You,
Sincerely,
 Rita
NISER, BHUBANESWAR, INDIA

On Mon, Nov 7, 2016 at 2:20 PM, Lorenzo Paulatto <
lorenzo.paulatto at impmc.upmc.fr> wrote:

> 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
>
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