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
22.
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
1:local
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.
Also
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 <
laurence.ma...@gmail.
Sometimes it can be better to have a cheap computer if you can remote
connect to a high performance computing (hpc) [1] cluster.
There can be quite a bit of difference in the computing resources that a
thousand dollar desktop computer provides compared at a million dollar
hpc [2].
If your in
Well, we get only part of the information each time.
You are using a 3x3x3 W supercell with H/He interstitials.
How did you initialize the calculation ? Hopefully in the new batch
type mode with a low precision (0 or 1) !! If not, then:
RKMAX=5.4 seems still very big for the presumably smal
Hi
I didn't use the new batch type mode, as I'm sorry to say I've never heard
about it till now.
I used 0.85, 1.0 and 1.8 RMT's for H, He and W, respectively.
Yes, no inversion symmetry as I choose primitive cell, each time filled
with 1 H atom and/or a He atom, at different location/s.
I found
I started a new calculation with "minimum parameters" using init_lapw -prec
0, which suggested the following parameters:
RMT*Kmax=5
64 k-points (6 IBZ)
I did parallel calcualtion using:
1:localhost
1:localhost
1:localhost
1:localhost
1:localhost
1:localhost
1:localhost
1:localhost
granularity
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