?Since your system is quite big, maybe the calculation crashed because of not
enough RAM (hybrid calculations require more RAM than GGA).
Questions: Have you tried to run you calculations several times? How many
cores/nodes are you using? Which kind of parallelization did you use (MPI or
k-poin
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 dev
Dear Wien2k developers??
I want to ask a question about the calculation error of hybrid functional by
email. I am very sorry that I wrote the wrong name of the question. It appeared
in "How to select the appropriate nband in hybrid functionals calculations"
(http://zeus.theochem.tuwien.ac.at/p
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
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