Re: [Pw_forum] Unit-cell and Super-cell bandgap difference

[Vipul Shivaji Ghemud]

I have been using 8*8*8 for unit cell and 4*4*4 for supercell as my
supercell is 2*2*2 unit cell.

> Dear Vipul,
> how many k-points did you use for the cell and for the supercell
> Best
> Dario

> On Thu, Nov 24, 2016 at 6:23 AM, Vipul Shivaji Ghemud <
> vi...@physics.unipune.ac.in> wrote:

> Hi all,
> I am working on a system of 9atoms in a unit-cell having bandgap of 3.5eV;
> but I am considering the super-cell(4 unit-cells) then the bandgap is
> reduced by ~0.45eV for HSE06. The bandgaps are similar with GGA. Is it due
> to the exchnage-correlation contribution of the increased number of
> electrons in the system, as the code QE considers unit-cell and super-cell
> both a a single system? It's a bulk cubic system. I am facing similar
> problem with other systems also.
>
>
>
> --
> Vipul S. Ghemud
> Ph.D. student.
> Dept of Physics,
> SPPU, Ganeshkhind,
> Pune- 411007.
>
>


-- 
Vipul S. Ghemud
Ph.D. student.
Dept of Physics,
SPPU, Ganeshkhind,
Pune- 411007.


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Re: [Pw_forum] blyp

[ashkan shekaari]

Dear Dario,

Thank you so much for your quick response. But how could I generate a blyp
pseudo potential for Mo? There does not exist such a file in QE download
page.

On Nov 24, 2016 7:16 PM, "dario rocca"  wrote:

> Dear Ashkan
> not necessary but strongly recommended
> Best,
> Dario Rocca
>
> On Thu, Nov 24, 2016 at 2:08 PM, ashkan shekaari 
> wrote:
>
>> Dear experts,
>>
>> is it necessary to use blyp pseudopotentials when input_dft is set to
>> blyp?
>> *--*
>> *Regards,*
>> *Ashkan Shekaari*
>> *Plasma Physics Research Center*
>> *Science and Research Branch*
>> *I A U, 14778-93855 Tehran, Iran.*
>>
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>
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Re: [Pw_forum] blyp

[dario rocca]

Dear Ashkan
not necessary but strongly recommended
Best,
Dario Rocca

On Thu, Nov 24, 2016 at 2:08 PM, ashkan shekaari  wrote:

> Dear experts,
>
> is it necessary to use blyp pseudopotentials when input_dft is set to blyp?
> *--*
> *Regards,*
> *Ashkan Shekaari*
> *Plasma Physics Research Center*
> *Science and Research Branch*
> *I A U, 14778-93855 Tehran, Iran.*
>
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[Pw_forum] blyp

[ashkan shekaari]

Dear experts,

is it necessary to use blyp pseudopotentials when input_dft is set to blyp?
*--*
*Regards,*
*Ashkan Shekaari*
*Plasma Physics Research Center*
*Science and Research Branch*
*I A U, 14778-93855 Tehran, Iran.*
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