There is the following, but maybe it will not help since it is just a
list of links to previous posts already given in the mailing list.
At [1], it advises to use "at least one iteration".
In your post at [2] if I have interpreted it correctly, you have a 3D
structure (cubic spinel supercell with 56 atoms).
With regards to your 2x2x1 k-mesh, I have seen k-meshes, such as 3x3x1
[3], with 1 k-point in the z-direction like that used for 2D structures
[modeled in 3D as a supercell with vacuum (which might also go by the
names surface [4], slab, or monolayer)]. Though, maybe more than 1
k-point in the z-direction is need for some 3D structures.
Post at [5] mentions a 2x2x2 is a fine start. Then, from there you
could increase the k-mesh (e.g., 3x3x3, ..., 5x5x5, ...) for k-point
convergence testing.
In post [6], it looks like 6x6x6 was a k-mesh were k-point convergence
was being reached in many cases.
It also looked like in [7] for DOS with -hf that it could be important
that convergence testing had been done with nband in case.inhf.
[1]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20756.html
[2]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21511.html
[3]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21083.html
[4] Slide 29 titled "Surfaces":
http://susi.theochem.tuwien.ac.at/events/ws2006/WIEN2k-getting_started.pdf
[5]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20861.html
[6]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20384.html
[7]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21069.html
On 11/28/2021 10:47 PM, shamik chakrabarti wrote:
Dear Dr. Tran,
I have applied 4k points using the procedure as you
have suggested. However, for one iteration with 4k points, it is
coming as "the energy in scf is not converged". Also, the DOS looks
different from 1 k points. I am attaching two plots here. Is it that,
to get the correct DOS we have to run more than one iteration
until the energy is converged?
Looking forward to your suggestions in this regard.
with regards,
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