[Pw_forum] mos2

[ashkan shekaari]

Dear Ari,

I obtained the bands below via routine calculations (without back-folding).
Is something wrong with my calculations?

What do you mean back-folding?

On Wed, Apr 6, 2016 at 9:30 PM, Ari P Seitsonen <Ari.P.Seitsonen at iki.fi>
wrote:

>
> Dear Ashkan,
>
>   Yes, due to back-folding - unless you perform the "back-folding". Jonas
> Björk told me that they have a public code for doing this and it should
> also work with QE (I have not tried it myself though, even if I should have
> applied it recently - sorry Jonas!)
>
>     Greetings,
>
>        apsi
>
>
> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
>   Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
>     Ecole Normale Supérieure (ENS), Département de Chimie, Paris
>     Mobile (F) : +33 789 37 24 25    (CH) : +41 79 71 90 935
>
>
>
> On Wed, 6 Apr 2016, ashkan shekaari wrote:
>
> Dear QE users,
>> Does the 2*2 supercell of mos2 monolayer have a different band structure
>> than that of the single unit cell?
>>
>>
>> --
>> Best regards,
>> Ashkan Shekaari
>> Plasma Physics Research Center, Science and Research Branch,
>> I A U, 14778-93855 Tehran, Iran.
>> Mobile: +98 (933) 459 7122
>>
>
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-- 
*Best regards,*
*Ashkan Shekaari*
*Plasma Physics Research Center, Science and Research Branch, *
*I A U, **14778-93855 Tehran, Iran.*
*Mobile: +98 (933) 459 7122*
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