[Wien] Speeding up calculations in parallel mose

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.

Re: [Wien] Speeding up calculations in parallel mose

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

Re: [Wien] Speeding up calculations in parallel mose

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

[Wien] slab calculation with lmbj potential

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 convergin

Re: [Wien] Volume optimization and Eloss function.

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 o

Re: [Wien] Speeding up calculations in parallel mose

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.

Re: [Wien] Volume optimization and Eloss function.

Since I haven't ran many hexagonal optimizations, I probably cannot provide as good of advice as some of the others in the list likely could. My first piece of advice would be to mention which particular package you used for your optimization.  optimize, optimize_abc, or 2DRoptimize? From the