[Pw_forum] hybrid functional

[Arles V. Gil Rebaza]

Dear Valentina,
Yes, projwfc.x is a postprocessing tool like dos.x, whether you want to get
only the density of state, "dos.x" is enough, whereas "projwfc.x" you can
obtain DOS, projected DOS (PDOS) and the magnetic moment per atom too.
http://www.quantum-espresso.org/?page_id=876

Best

PhD Arles V. Gil Rebaza
Instituto de Física de La Plata
Argentina


2013/4/9 "Valentina Dellacà C.R.F. S.C.p.A." <
valentina.dellaca at tirocinanti.crf.it>

>  Dear Mohnish,
> thanks for you answer. I will follow your suggestion and try also HSE,
> with a coarser k-point mesh, (indeed with PBE0 the computation time is
> quiet large), and I did not know about projwfc.x.
> I have a further question concerning the DOS. If I wish to know about the
> DOS of my system, which uses  the hybrid functional implementation, am I
> able to use the projwfc.x? Is'n it a postprocessing tool?
> Thanks,
> regards,
> Valentina
>
> Il 04/09/2013 11:18 AM, mohnish pandey ha scritto:
>
>  Hi,
>
>  As far as I can understand there is no rule. It depends how fine you want
> to represent your Fock operator. Normally calculations of the Fock exchange
> in expensive, so its not affordable to do very fine grid calculations  So I
> suggest you start with low nqx(1, 2, 3) and increase it systematically.
> Increasing it will give you better results( I mean converged results, not
> necessarily close to experiments).
>
> Just an advice, PBE0 needs much more high density k-point mesh for the
> convergence of Fock exchange since it's a long range interaction. So you
> have to do calculations with high density of k-points. But if you use HSE
> instead of PBE0 you get away with coarser k-point mesh since it involves
> screened exchange interaction which converges much faster than bare Coulomb
> exchange as in PBE0. Regarding to the DOS plot you will find a nice
> tutorial on Heither's website, I am pasting the link
> http://www.stanford.edu/~hkulik/www/Tutorials/Entries/2012/1/24_Population_analysis_and_PDOS.html
>
>
> On Tue, Apr 9, 2013 at 10:05 AM, "Valentina Dellacà C.R.F. S.C.p.A." <
> valentina.dellaca at tirocinanti.crf.it> wrote:
>
>>  Hi,
>> I am a Quantum Espresso beginner user, and I am simulating the Ta2O5
>> structure, with the employment of the hybrid functional PBE0. I have some
>> questions :
>>
>> - if I choose a k-point grid not in automatic, how should I pick the
>> nqx1,2,3? Is there a rule?
>> - when one wishes to have informations (ex. plot) about the density of
>> states from the scf run, how should I proceed?
>>
>> Thank you,
>> regards
>> Valentina
>>
>>
>>  --
>>
>>
>>
>> --
>>
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>
>
>
> --
> Regards,
> MOHNISH,
> -----------------------------------------------------------------
> Mohnish Pandey,
> PhD Student,
> Center for Atomic Scale Materials Design,
> Department of Physics,
> Technical University of Denmark
> -----------------------------------------------------------------
>
>
>
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>
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