Hi,
I can't comment on the lapw2 error but just a small note about the
.machines file. The four "100:localhost" lines mean that you run the
lapw1, lapw2 and hf parallel over kpoints (in four separate processes).
The "omp_global:4" line means that every Wien2k process will try to use
4 threads.
Probably the error "sed: Command not found" should not be ignored. Do
you have sed installed?
The command to install it can vary such as between Debian based (sudo
apt install sed) and RPM based systems (yum install sed) [1]. So check
the documentation for your Linux distribution for how to
Sir,
I am using single node of four cores. Mu machine file is below:
__
100:localhost
100:localhost
100:localhost
100:localhost
granularity:1
extrafine:1
omp_global:4
On Mon, Nov 25, 2019 at 10:06 PM
Without knowing how you compiled it is hard to be certain. The output
indicates a problem in PDSYEVX (looking in the relevant program, seclr4.F.
>From a google search of the code, a "-N" indicates an error in the "N"
argument, which appears to be DESCZ. This suggests that you may have linked
to an
Dear WIEN2K developers and users,
I am running the latest WIEN2K_19.1 on a Linux machine with Intel 19.0.1.144
compiler set and MKL math libraries.
I ran a test on a water molecule, and it passed the serial execution.
However, when I ran it in parallel on two nodes with the following
When Fabien says "restart", he may mean "continue", i.e. use "-NI".
Probably only restart from scratch if nothing works.
N.B., I suggest in general look in all *.error files, the crash is probably
in lapw1 or similar.
On Mon, Nov 25, 2019 at 10:42 AM Tran, Fabien
wrote:
> Restart the
Restart the calculation. Maybe then it works.
From: Wien on behalf of Peeyush kumar
kamlesh
Sent: Monday, November 25, 2019 5:36 PM
To: wien-requ...@zeus.theochem.tuwien.ac.at; wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] lapw2 crashed error
Hello Wien2k
Hello Wien2k user,
Greetings!
I am running scf cycle with hf potential. When I run the command "run_lapw
-hf -p", then after successful completion of 7 cycles, I found error in
cycle 8. In terminal it is represented as follows:
in cycle 8
No, With GGA it is OK. It may be the problem that k-mesh is not dense
enough.
Thanks a lot sir for you kind guidance.
Regards
Peeyush
On Mon, Nov 25, 2019 at 12:55 PM Peeyush kumar kamlesh <
peeyush.physik@gmail.com> wrote:
> I am Sorry, I used "-hf" there. But I forgot to write it here.
The other possibility is that the k-mesh that you used during the SCF
calculation is not dense enough
to catch the valence band maximum (VBM), which means that :FER in case.scf is
below the real value of the VBM.
This may be particularly the case if the VBM is not at a high-symmetry k-point
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