I can only agree with what Laurence said.
Did you look at your structure (xcrysden or VESTA)?
You basically put a Ts atom and an O2 molecule onto a surface. Is this
what you want ? It looks more than strange.
Your supercell is way too large in x and y (Your Ts have a distance of
20 ang), but your vacuum is much too small (Your TsO2 is "nearly" in the
middle of the slab).
I suggest you start with
a) just the surface slab (no supercell at all in x,y) as Laurence
suggested. Your model contains so far a H-saturated surface + plain Si
terminated surface. I'd never do that. Either passivate both sides of
the slab, or none. In addition I'd use 2 "identical" surface-terminations.
b) a 2x2x1 supercell, but put your ad-atoms into "reasonable" positions.
In most cases in WIEN2k it is also better to put the adsorbate on both
sides AND KEEP inversion symmetry. I don't know if this is possible here
c) You need mpi for this, on many cores (probably 128 - 512 might be a
good number)
d) init_lapw with the wien2k_23 program and start with -prec 0n ; i.e.
do not set parameters yourself unless you are an expert. A 300 atom cell
does not need many k-points, if it is an insulator, probably ONE is
enough (at least for a first structural optimization with -min).
Am 6/25/23 um 19:38 schrieb Laurence Marks:
You need to understand more about Wien2k before you try something as
ambituous as this. Some comments:
a) You need to compile and check mpi version of Wien2k first. You are
currently not using it.
b) You have 4x4x5 k-points, which is way too many. The default (23.2)
uses 2x2x2 and I would suggest just using 1 without shift at first. This
will be 40 times faster.
c) Your calculation appears to have TsO2 in between an OH terminated
silicate on one side, and a (strange) Si terminated silicate on the
other. I suggest a far smaller cell using IO2 (similar, probably, to Ts)
as a sanity test first. I think your Si termination is probably wrong,
and I doubt that TsO2 is even remotely valid.
d) You appear from the dayfile and job output log to be running 32
k-point parallel jobs, each with 4 OMP. I assume that you allocated 128
cores for this, although your script appears to show #SBATCH=1 which is
one node.
e) Assuming that you have allocated 128 cores, your machines file should
have
omp_global:4
1:localhost:32
332 atoms is not that large, although I think it will take forever to
reach anything reasonable as I don't think that your structure is
realistic. For context, I am currently running a 1212 atom calculation
using 3 kpts on a cluster using 224 Gold 6130 cores, with one iteration
taking 90 minutes.
I suggest that you start with just calculating a surface slab of your
silicate to get that right and learn, before trying something this
ambitious.
On Sun, Jun 25, 2023 at 11:57 AM Ilias Miroslav, doc. RNDr., PhD.
<miroslav.il...@umb.sk <mailto:miroslav.il...@umb.sk>> wrote:
Greetings,
I was trying to kick on at least 1 SCF iteration within the limit
of 8 hours, but now way. The system of 323 atoms was precisely
prepared using w2web, I set up 32 threads with omp_global=4, but no way.
Calculation remains in parallel lapw1, than got killed.
I guess WIen2k can not do anything with such big systems on a good
cluster like https://hpc.gsi.de/virgo/preface.html
<https://hpc.gsi.de/virgo/preface.html> ?
All files are here:
https://github.com/miroi/open-collection/tree/master/theoretical_chemistry/software/wien2k/runs/TsOO_on_quartz_G/TsOOQg
<https://github.com/miroi/open-collection/tree/master/theoretical_chemistry/software/wien2k/runs/TsOO_on_quartz_G/TsOOQg>
Best,
Miro
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at <mailto:Wien@zeus.theochem.tuwien.ac.at>
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
<http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html>
--
Professor Laurence Marks (Laurie)
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu <http://www.numis.northwestern.edu>
"Research is to see what everybody else has seen, and to think what
nobody else has thought", Albert Szent-Györgyi
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
--
Peter Blaha, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.at
WWW: http://www.imc.tuwien.ac WIEN2k: http://www.wien2k.at
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
