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 / [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:
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 <[email protected]> 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 / [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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