<div dir="ltr"><div><div><div><div>Sir,<br><br></div> Thanks a lot. <br></div> I used a 8*8*8 k point mesh for scf calculation and 16*16*16 for nscf run.<br></div> The total energy coming in the primitive case was -804.22984404 Ry and in current supercell case it is -3216.91979680 Ry.<br><br></div><div>Thanking you,<br></div> Sayan Chaudhuri<div class="gmail-yj6qo gmail-ajU"><div id="gmail-:1ke" class="gmail-ajR" tabindex="0"><img class="gmail-ajT" src="https://ssl.gstatic.com/ui/v1/icons/mail/images/cleardot.gif"></div></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, May 4, 2017 at 11:56 PM, Ari P Seitsonen <span dir="ltr"><<a href="mailto:Ari.P.Seitsonen@iki.fi" target="_blank">Ari.P.Seitsonen@iki.fi</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><br>
Dear Sayan Chaudhuri,<br>
<br>
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.<br>
<br>
Greetings,<div class="HOEnZb"><div class="h5"><br>
<br>
apsi<br>
<br>
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=<wbr>*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=<wbr>-=*=-=*=-=*=-=*=-<br>
Ari Paavo Seitsonen / <a href="mailto:Ari.P.Seitsonen@iki.fi" target="_blank">Ari.P.Seitsonen@iki.fi</a> / <a href="http://www.iki.fi/~apsi/" rel="noreferrer" target="_blank">http://www.iki.fi/~apsi/</a><br>
Ecole Normale Supérieure (ENS), Département de Chimie, Paris<br>
Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935<br>
<br>
<br>
On Thu, 4 May 2017, sayan chaudhuri wrote:<br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Sir,<br>
<br>
Thanks for the quick response. I will make the correction. Is there anything other correction I have<br>
to make?<br>
<br>
Thanking you,<br>
Sayan Chaudhuri<br>
<br>
On Thu, May 4, 2017 at 9:48 AM, Ari P Seitsonen <<a href="mailto:Ari.P.Seitsonen@iki.fi" target="_blank">Ari.P.Seitsonen@iki.fi</a>> wrote:<br>
<br>
Dear Sayan Chaudhuri,<br>
<br>
If you multiply the number of cells by four, shouldn't you also multiply<br>
'tot_magnetization' by four too?<br>
<br>
Greetings from Rabat/Morocco,<br>
<br>
apsi<br>
<br>
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=<wbr>*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=<wbr>-=*=-=*=-=*=-=*=-<br>
Ari Paavo Seitsonen / <a href="mailto:Ari.P.Seitsonen@iki.fi" target="_blank">Ari.P.Seitsonen@iki.fi</a> / <a href="http://www.iki.fi/~apsi/" rel="noreferrer" target="_blank">http://www.iki.fi/~apsi/</a><br>
Ecole Normale Supérieure (ENS), Département de Chimie, Paris<br>
Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935<br>
<br>
<br>
On Thu, 4 May 2017, sayan chaudhuri wrote:<br>
<br>
Hi all,<br>
<br>
I am calculating DOS structure for a heusler alloy Fe2TiSb. When I am not<br>
using a supercell I am<br>
getting the same result reported previously, but after using a supercell I am<br>
getting very different<br>
result.<br>
I am attaching the scf files and DOS output for both the cases. Please tell me<br>
what mistakes I am doing<br>
while considering the supercell. The one with _sup in the name, contains<br>
supercell.<br>
<br>
Thanking you in advance,<br>
Sayan Chaudhuri<br>
<br>
<br>
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</blockquote>
</div></div></blockquote></div><br></div>