Is the memory usage that you showed for the 3*3*1 or 4*4*1 supercell? Try to
figure out if there is no memory problem for the 4*4*1. If you can run a MPI
calculation, then do it using more than one node.
When you generate (with "run_kgenhf_lapw -redklist") a reduced k-mesh for a
-redklist
There should be no issues compiling and running older versions with oneapi.
There are probably issues with the latest gfortran (10 or later).
---
Prof Laurence Marks
"Research is to see what everyone else has seen, and to think what nobody
else has thought", Albert Szent-Györgyi
If it is happening only with the -10 volume change, then the solution could be
to just not use the -10 and use the smaller volume changes like -1, -2, -3,
etc. That is if those calculations are completing successfully.
I don't think it was reported to the mailing list but in one of my private
dear wien2k users
I am using wien2k 14 in ubuntu 16.04 and when I run optimisation, , I am
getting the errors . I could not solve this problem.please help me
STOP DSTART ENDS
12.3u 0.0s 0:12.49 98.9% 0+0k 0+560io 0pf+0w
STOP DSTART ENDS
13.1u 0.0s 0:13.17 99.8% 0+0k 0+576io 0pf+0w
running
It looks like either clmextrapol failed or lapw0. More specific information
may be in *.error (e.g. cat *.error) or by reading the appropriate
lapw0.output0* and similar, looking at the end. Please see the mailing list
instructions for what is needed, e.g. your struct file.
However, you are using
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
If the crash is due to not enough RAM, maybe it will show up similar to the
exhaustion of RAM crash with nlvdw [1] if that is the case by checking for
example with: grep hf /var/log/syslog
[1] http://zeus.theochem.tuwien.ac.at/pipermail/wien/2020-February/030339.html
On 5/15/2021 12:56 AM,
?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
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:
10 matches
Mail list logo
