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 that 125 k-points (63 IBZ) are good enough for the convergence criterions I wanted: 0.001 ec and 0.01 cc. I used: W-H: Rmt*Kmax=3 W-He: Rmt*Kmax=3*1/0.85=3.5 W: Rmt*Kmax=3*1.8/0.85=6.35 However Rmt*Kmax for W should be ~8, In that case: W: Rmt*Kmax=8 W-H: Rmt*Kmax=8*0.85/1.8=3.77 W-He: Rmt*Kmax=8*1/1.8=4.44 I will check the strategy you suggested, and re-check my parameters. Thanks, Victor בתאריך שבת, 26 באוג׳ 2023 ב-15:00 מאת Peter Blaha < peter.bl...@tuwien.ac.at>: > 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 small H/He spheres. > What are the RMTs (set by the program). > If they are small (0.6-1.0 bohr), a much smaller RKMAX (3-4 ?) can be > used. This may make your calculations 100 times faster. > > 125 k-points: are these the IBZ points (case.klist) - sounds quite too > many-, or what you put as input to x kgen ? > And as was said before: Of course you should use k-parallelization. > > Remember: the benchmark test case has 36 atoms/cell and needs 20 > seconds/k-point. Your system is bigger (55 atoms), so make it 100 > seconds/k-point. > No Inversion symmetry ?, low packing, .. may cost another factor of 2-4 > > So this makes ~ 5 min/k-point, i.e. with 125 k-points and 8 cores one > scf cycle should take roughly 1 hour. > > Remember the general strategy: > First run with "minimum parameters" (init_lapw -prec 0), check timing > and possible parallelization. > Save the calculation, increase k-points and/or RKmax and continue (never > do a full init_lapw again, maybe use init_lapw -prec XX -nodstart) > > > Am 23.08.2023 um 07:48 schrieb Victor Zenou: > > 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.com <mailto:laurence.ma...@gmail.com>>: > > > > Beyond what Pavel said, you are still talking weeks for a > > calculation. A critical issue is whether you are using sensible > > parameters. Maney 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, what is needed is a > > k-point density, so the number of k-points is less for a supercell. > > > > I suggest that you copy your case.struct file to a new directory > > then do init_lapw in that directory. 23.2 will pick appropriate > > values for you, and you can then copy them over. > > > > Beyond that, get your boss to buy you a faster computer. > > > > -- > > Professor Laurence Marks (Laurie) > > Walter P Murphy Professor Emeritus > > 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 > > > > On Tue, Aug 22, 2023, 04:32 Victor Zenou <za...@post.bgu.ac.il > > <mailto:za...@post.bgu.ac.il>> wrote: > > > > 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 22.04.2 LTS. using gfortran and I set > > OMP_NUM_THREADS to 1, and used 2 parallel_jobs in the current > > work. The computer is build from i7-10700 processor @ 2.90GHz (8 > > cores; 16 Threads), 32 GB memory and 500 GB SSD. > > In the past using the same computer , it took me ~ 14 hr per > > cycle for the same calculations, meaning 2-4 times faster than > > today. The wien2k version was 21.1, bur I can’t remember if the > > calculations were done in parallel, probably yes (I think the > > number of parallel jobs was chosen automatically), and I think I > > set OMP_NUM_THREADS to 4, but again I’m not sure. > > How can I speed up my calculations using the same computer? > > Best regards, Victor > > > > _______________________________________________ > > 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> > > > > _______________________________________________ > > 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> > > > > > > _______________________________________________ > > 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 WIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at > ------------------------------------------------------------------------- > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > <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 >
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