The EPW forum kindly clarified that the issue is not with EPW but likely the
PHonon code.
Cheers,
Vahid
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Yes, I found the problem. I was trying to reproduce results in the
literature where they jump along the k path from X to (110) that are
equivalent points, while I was doing that continuously. Thanks for the help.
Jacopo Simoni
On Thu, 9 Sept 2021 at 09:47, Vahid Askarpour wrote:
> If you refer t
If you refer to the sharp change in slope around K, you need to make a jump
from K to U. These two points are equivalent. Attached please see one that I
did a while back.
Cheers,
Vahid
Vahid Askarpour
Department of physics and atmospheric science
Dalhousie University
Halifax, NS
CANADA
On Se
You mean: reproduce another calculation, or experiments? How is the
"al.ph.bands.eps" graph obtained?
Anyway: I don't see anything wrong in the data, apart from
self-consistency thresholds that are a little bit too large (setting
thr_conv=1.0e-10 in the scf input and - more importantly - tr2_ph=1
