[Pw_forum] Need help with Supercell calculation

[Ari P Seitsonen]

Dear Sayan Chaudhuri,

   At least both the cut-off energies should be the same in both 
calculations. I did not check the inputs in more detail, for example if 
the k point sets are consistent. If yes, the total energy in the larger 
system should be very close to four times the total energy of the 
primitive cell.

     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 Thu, 4 May 2017, sayan chaudhuri wrote:

> 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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