Dear Laurie and Pavel,
Thanks for your answer
1. In fact I'm using RKMAX 5.4 and 125 kpts
0.01 cc and 0.001 ec
2. About my boss, it took me more than one year to get a new computer. Please
define "fast"!
Victor
בתאריך יום ג׳, 22 באוג׳ 2023 ב-14:35 מאת Laurence Marks <
Dear Sir,
Thank you for the tip. I have used it and am carrying on the calculations. I
need further guidance.
As far as my understanding goes, I should keep changing the percentage till the
time I don’t see a minimum energy point (a curve whose either side should be
higher, but till now I am
Dear experts I am trying to do a slab (contains 6ql) calculation with lmbj
potential as my system contains vacuum (Atomic relaxation is donw with MSR1a
method). The system converges with PBE+so and tb-mbj+so too. But when I try to
introduce the lmbj potential, the energy is showing the
Beyond what Pavel said, you are still talking weeks for a calculation. A
critical issue is whether you are using sensible parameters. Many people
have used RKMAX 7 and 1000 kpts assuming that those are "right" -- they are
not. If your H and He have small RMTs then RKMAX should also be smaller.
Dear Viktor,
at 54 atoms, you should have enough k-points to run k-parallel which is
probably going to be the fastest option. So lapw1 + lapw2 k-parallel
and the rest OpenMP parallelized.
An example .machines file for your 8 cores could look like this:
1:localhost
1:localhost
1:localhost
Dear Wien2k users!
I’m investigating a 54 tungsten atoms supercell , with 1 helium
atom and 1 hydrogen atom (primitive cell) at different interstitial
sites. It takes ~ 46 hr per calculation cycle, and half of it (~23
hr) in parallel mode. The Wien2k version 23.2 was installed on Ubuntu
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