You have to make sure that you are comparing the gaps from Analysis and DOS for
the same functional. And if you create a new k-mesh for DOS, then you need to
execute lapw1 with -orb option (x lapw1 -orb -up/dn).
From: Wien on behalf of shamik
chakrabarti
I have used 38 k-points for simulating 28 atom cell (LiNiMO4 type
material). I have used GGA+U initially & then TB-mbj as a
perturbation latter.
with regards,
On Thu, 23 Apr 2020 at 15:19, Tran, Fabien wrote:
> Either you k-mesh during SCF was very coarse or you made a mistake during
> in the
Either you k-mesh during SCF was very coarse or you made a mistake during in
the procedure to make DOS.
You have to provide more details: which functional did you use (PBE , PBE+U,
...), which system, which k-meshes, etc.
From: Wien on behalf of shamik
Dear Dr. Tran,
The gap appeared is 4.606 eV in the "Analysis" while the plot
shows 3.62 eV.
with regards
On Thu, 23 Apr 2020 at 13:43, Tran, Fabien wrote:
> The gap shown in Analysis is :GAP in case.scf. If a different k-mesh (than
> the one used during the SCF calculation) is
Another option is that you applied some broadening to your DOS, the gap
in the DOS than would look smaller.
Best regards
Pavel
On Thu, 2020-04-23 at 08:12 +, Tran, Fabien wrote:
> The gap shown in Analysis is :GAP in case.scf. If a different k-mesh
> (than the one used during the SCF
The gap shown in Analysis is :GAP in case.scf. If a different k-mesh (than the
one used during the SCF calculation) is used for generating the DOS, then there
may be a difference. Typically, one should increase the k-mesh for DOS.
What is the difference between the gaps in Analysis and DOS in
Dear Wien2k users,
We have seen that the GAP appeared in DOS plot
is lower than the GAP obtained during "Analysis". Why it is so? what is the
meaning of GAP appeared during "Analysis"
Looking forward to your reply in this regard.
with regards,
--
Dr. Shamik
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