[Pw_forum] LSDA calculation with Hybrid functional

[Rita Maji]

Dear Dr. Lorenzo,
I have done two LSDA calculation with total_magnetization and without it
using pbe0. In case of GGA

On Tue, Nov 8, 2016 at 10:51 AM, Rita Maji <rita.maji at niser.ac.in> wrote:

> 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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>>
>
>
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