Dear Prof. Blaha,
Thank you for your advice, Sir. It's working after
reducing ecut to -9 Ry.
With regards,
On Sun, 26 Sept 2021 at 17:11, Peter Blaha
wrote:
> If it cannot find the Fe 3p semicore states in a reasonable energy
> range, this means that the problem was already in
As far as I know, regenerate klist_band with xcrysden is the only way.
From: Wien on behalf of Wahid Kamal
Sent: Sunday, September 26, 2021 7:20 PM
To: A Mailing list for WIEN2k users
Subject: [Wien] Increase points in klist_band
Dear Wien2k users,
is th
Dear Wien2k users,
is there a way to increase the k-points in the klist_band file or we have
to generate the path again with xcrysden.
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lapw1 benchmarks (autocorrect)
--
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what
nobody else has thought" Albert Szent-Györgyi
On Sun, Sep 26, 2021, 11:
Can you ask your vendor to benchmark the speed, e.g. using the laptop
benchmarks? That is great most accurate method.
--
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and
Can an X-series processor like i9-10900x or i9-9900x with larger memory
bandwidth (94 GB/s and 85GB/s
vs 50GB/s for i9-11700k and i7-10700k) but slower RAM DDR42933 make faster
calculations.
Sandeep Arora
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If it cannot find the Fe 3p semicore states in a reasonable energy
range, this means that the problem was already in the first iteration,
or in fact during initialization.
I'd guess your 2nd atom lost all 3d electrons in the first cycle because
of wrong P states.
Am 26.09.2021 um 09:47 schrieb
I'd go for a 8 core processor of the 11. generation like
I9--11900K or I7-11700K
which support already the faster DDR4-3200 RAM.
I'd also configure 64 GB RAM and besides the SSD an additional 2TB disk
(7/24 duty - i.e. made for continous use).
Am 26.09.2021 um 10:12 schrieb SANDEEP ARORA:
De
Dear wien2k user,
we are planning to purchase a system for
working on monolayer semiconductors consisting of 30 to 50 atoms in
supercell. We can't afford to purchase a cluster.
can we go for a system with I7-10870h processor Ram 32gb ssd 1tb.
Any suggestions would be a
Dear Prof. Blaha,
The error has appeared for atom no. 2 which is Fe
& not P. Rmt of Fe was kept to 1.99. Should I reduce Ecut to solve the
issue?
with regards,
On Sun, 26 Sept 2021 at 12:51, Peter Blaha
wrote:
> This comes most likely from core leakage. During init_lap
This comes most likely from core leakage. During init_lapw you have to
reduce -ecut XXX untile the P core states do not leak out anymore.
Am 25.09.2021 um 14:09 schrieb shamik chakrabarti:
Dear Wien2k users,
I was trying to simulate the optimized structure of
LiFePO4. Howev
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