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 / [email protected] / 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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