[Wien] How to select the appropriate nband in hybrid functionals
calculations
Dear Prof. Tran and Prof. Abo,
Thank you very much for your kindly reply.
The 4*4*1 supercell (including 64 atoms) I want to calculate is really large.
When I set the h-BN monolayer 3*3*1 supercell including 36 atoms
Dear Prof. Tran and Prof. Abo,
Thank you very much for your kindly reply.
The 4*4*1 supercell (including 64 atoms) I want to calculate is really large.
When I set the h-BN monolayer 3*3*1 supercell including 36 atoms, the
calculation can be successfully completed.
At present, I am doing a c
M
To: wien
Subject: [Wien] How to select the appropriate nband in hybrid functionals
calculations
Dear Prof. Fabien,
Thank you very much for reading and helping to solve my question.
I opened the file output.log, and there was only one line in it:
> stop error
I found the output.log file f
en] How to select the appropriate nband in hybrid functionals
calculations
Dear Prof. Fabien,
Thank you very much for reading and helping to solve my question.
I opened the file output.log, and there was only one line in it:
> stop error
I found the output.log file for a previous successf
Not sure if it is related, but the updates list at [1] under VERSION_17.1:
30.6.2017 mentions an improvement or fix related to the hf stop message:
SRC_hf: hf.f "stop message" only for myid=0
In your email below, if the directory is correct in that you are using WIEN2k
14 (14.1 or 14.2), you
Dear Prof. Fabien??
Thank you very much for reading and helping to solve my question.
I opened the file output.log, and there was only one line in it:
> stop error
I found the output.log file for a previous successful example of hybrid
functional computation, which shows the following:
Hello,
There is probably an error message also in output.log. What is it?
From: Wien on behalf of Yifan Ding
Sent: Friday, May 14, 2021 5:31 PM
To: wien
Subject: [Wien] How to select the appropriate nband in hybrid functionals
calculations
Dear Wien2k
Dear Wien2k developers??
When I tried to do hybrid functional calculation (YS-PBE0) on h-BN monolayer
which was set a 4*4*1 supercell including 30 B atoms and 34 N atoms?? all
calculated attempts went wrong in the first loop.
The following content comes from case.dayfile??
> lcore (0
Dear Prof. Blaha??
Thank you very much for your kindly reply.
While browsing previous discussions, I noticed that the DOS energy range of
LDA/GGA calculation is determined by case.in1, and the DOS energy range of
hybrid functional calculation has nothing to do with case.in1, but is related
t
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