Dear All,
I have one more concern about selecting the weight factor. I defined the
kpath (Γ—M—K—Γ—A—L—H—A|L—M|H—K)as:
K_POINTS {crystal_b}
8
0.000.000.00 50 !G
0.500.000.00 50 !M
0.330.330.00 50
Dear Vahid Askarpour,
currently, I am trying by fixing occupation tetrahedra and fixed also. I'll
update here if everything works fine.
Thank you so much for your response and suggestion.
Thanks and regards,
Poonam Sharma
I think for insulators, occupation =fixed in the scf calculation. The degauss
value is mainly for metals. You are using a broadening of 0.02Ry=0.272eV for a
gap which is only 0.04eV. This broadening will likely result in a metallic DOS,
which is what you are getting. For the nscf/DOS
Dear Expert,
About the first option, I used to confuse to select the correct option for
the occupation, smearing type, and broadening part. In my input file, I
used an 'mv' smearing with a broadening of 0.02 Ry. So either I can reduce
it to 0.01 Ry or I can try any other occupation, like
On 13/10/2020 20:43, Poonam Kaushik wrote:
Dear Expert,
So the only option that I have is to include the complete path and do
the calculation again.
Thank you so much for your suggestion.
Mostly welcome, but you have three options - destiny can be generous
sometimes.
The first option
Dear Expert,
So the only option that I have is to include the complete path and do the
calculation again.
Thank you so much for your suggestion.
Thanks and regards,
Poonam Sharma
-
Poonam Sharma
From the most to the less likely, it could be that your DOS has some
broadening that masks the existence of a small gap, or that the gap
closes across the last two segments of the path that you are missing, or
that you are very unlucky and the band gaps closes at points that do not
lie on
Dear Experts,
I have one query regarding k path selection. After using Kpath finder (
https://www.materialscloud.org/work/tools/seekpath ), i got this type of
k path
G-M-K-G-A-L-H-A|L-M|H-K for my structure. In the calculation, I used, up to
G-M-K-G-A-L-H-A. So, is this ok to select a path up to
