[Pw_forum] Need help with Supercell calculation

[sayan chaudhuri]

Sir,

  Thanks a lot.
 I used a 8*8*8 k point mesh for scf calculation and 16*16*16 for nscf run.
 The total energy coming in the primitive case was  -804.22984404 Ry and in
current supercell case it is -3216.91979680 Ry.

Thanking you,
   Sayan Chaudhuri

On Thu, May 4, 2017 at 11:56 PM, Ari P Seitsonen <Ari.P.Seitsonen at iki.fi>
wrote:

>
> 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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>>
>>
>>
>>
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