[Pw_forum] Need help with Supercell calculation

[sayan chaudhuri]

Sir,

  Thanks for the quick response. I will make the correction. Is there
anything other correction I have to make?

Thanking you,
  Sayan Chaudhuri

On Thu, May 4, 2017 at 9:48 AM, Ari P Seitsonen <Ari.P.Seitsonen at iki.fi>
wrote:

>
> Dear Sayan Chaudhuri,
>
>   If you multiply the number of cells by four, shouldn't you also multiply
> 'tot_magnetization' by four too?
>
>     Greetings from Rabat/Morocco,
>
>        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 Thu, 4 May 2017, sayan chaudhuri wrote:
>
> Hi all,
>>
>>    I am calculating DOS structure for a heusler alloy Fe2TiSb. When I am
>> not using a supercell I am
>> getting the same result reported previously, but after using a supercell
>> I am getting very different
>> result.
>>  I am attaching the scf files and DOS output for both the cases. Please
>> tell me what mistakes I am doing
>> while considering the supercell. The one with _sup in the name, contains
>> supercell.
>>
>> Thanking you in advance,
>>    Sayan Chaudhuri
>>
>>
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