it crashed with the message "Host key verification failed. "
Seems that your cluster does not allow ssh to an allocated node.(Ask
your sys admin).
In $WIENROOT/WIEN2k_parallel_options there are variables like
USE_REMOTE. If set to zero, ssh is not used and you can run in
parallel,
Hard to say what goes wrong. Maybe the k-mesh for the bandstructure does
not catch the metallic bands, or
you sed the qtl-file from the band-k-mesh instead of the full scf-grid ?
Anyway, check directly the case.scf file. The label is not called :BAND
but :BAN; to see if it is a metal or an
Dear Prof. Dr. Blaha
I checked gap with TETRA,
There is a small gap of about 0.03 eV below the Fermi energy level,
Sincerely
Hülya Gürçay
Hülya Gürçay , 21 Haz 2023 Çar, 11:48 tarihinde
şunu yazdı:
> Dear Prof. Dr. Peter Blaha,
>
> in case.scf file;
>
> :GAP (global) :0.0Ry =
Dear
I have done hf-SFC calculation for BULK semiconductor and it is well done.
Then , I followed the same hf -calculation steps for MONOLAYER
semiconductor but unfortunately I have an error in hf ( hf error file) :
start (21 جوان, 2023 CET 12:28:26 م) with lapw0 (40/99 to go)
I'm upgrading from wien2k_20 to wien2k_23.2 using the steps mentioned in
the website.
After giving the ./siteconfig_lapw -update wien2k_direcyory(old) and
choosing R recompile option and then A compile all, it is taking
longer than expected time. It's been more than 2.5 hours and still it's
Dear Prof. Dr. Peter Blaha,
in case.scf file;
:GAP (global) :0.0Ry = 0.0 eV (metal)
:GAP (this spin):0.0Ry = 0.0 eV (metal)
Bandranges (emin - emax) and occupancy:
:BAN00011: 11 -1.101467 -1.101123 1.
:BAN00012: 12 -0.0705260.009478
You also need to check the other spin !
It looks as if you have almost a semiconductor. This is in full
agreement with the published paper you quoted.
mBJ or PBE+U will open a gap.
Am 21.06.2023 um 10:48 schrieb Hülya Gürçay:
Dear Prof. Dr. Peter Blaha,
in case.scf file;
:GAP (global)
Not enough information is provided. In particular, were the various
files case.klist* and case.kgen* properly generated with the command
"run_kgenhf_lapw -redklist"?
On 21.06.2023 13:47, Brik Hamida wrote:
Dear
I have done hf-SFC calculation for BULK semiconductor and it is well
done.
Then
Dear Fabien
Thank you for your reply.
Indeed the two files are generared.
I executed run_kgenhf_lapw -hf -redklist with : k-mesh (eg. 4x4x4) and
commensurate reduced k-mesh (eg. 2x2x2).
*case.klist :*
1 0 0 0 4 1.0 -7.0 1.5 0
k, div: ( 4 4
Dear all,
ad: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg22588.html
" In order to use multiple nodes, you need to be able to do passwordless ssh to
the allocated nodes (or any other command substituting ssh). "
According to our cluster admin, one can use (maybe) 'srun' to
Dear Miro,
On my cluster it works by a command
salloc -p cluster_name -N6 sleep infinity &
This particular command allocates 6 nodes. You can find which ones by
squeue command. Then passworless to these nodes is allowed in my
cluster. Then in .machines I include the names of these nodes and
I'm sorry I made a typo in the last message .
I mean the command : run_kgenhf_lapw -redklist and not run_kgenhf_lapw
-hf -redklist
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With apologies to Lukasz and Miro, there are some inaccurate statements
being made about how to use Wien2k in parallel -- the code is more complex
(and smarter). Please read carefully section 5.5 in detail, the read it
again. Google what commands such as ssh, srun, rsh, mpirun do.
If your cluster
The example you showed us, was a k-parallel job on only one node.
To fix this, just set USE_REMOTE to zero (either in $WIENROOT
permanently, or temporarily in your submitted job script.
Another test would be to make a new wien2k-installation using
"ifort+slurm" in siteconfig. It may work
Is your case.inhf correct ?
What is the content of hf.error ??
Am 21.06.2023 um 13:47 schrieb Brik Hamida:
Dear
I have done hf-SFC calculation for BULK semiconductor and it is well
done.
Then , I followed the same hf -calculation steps for MONOLAYER
semiconductor but unfortunately I
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