Re: [Wien] Constrained DFT for excited state calculations
As far as I know, it is not possible. On Wednesday, June 14, 2023, Seyed Javad Hashemifar wrote: > Dear Wien2k developers and users > > Is Wien2k able to perform constrained DFT calculations for excited states > study? > > More specifically, I want to empty the Nth state and occupy the (N+1)th > level. > > Bests > > S. Javad Hashemifar > > > -- > -- > S. Javad Hashemifar, PhD > Professor, Department of Physics > Isfahan University of Technology, Iran > Personal web page: https://hashemifar.iut.ac.ir > > ___ 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
Re: [Wien] lapw1 vs lapwso speed
The matrix that lapw1 -up solves is the spin up part of the Hamiltonian and it should be much smaller than the matrix that lapwso solves. On Sunday, June 11, 2023, Peter Blaha wrote: > The speed of lapwso depends on EMAX in case.in1, which limits the number > of eigenvalues calculated in lapw1 and used as basis for lapwso. > > With EMAX=5.0 the speed of lapw1 and lapwso is usually similar. > With larger emax lapwso may take much more time. > > Am 11.06.2023 um 12:36 schrieb pluto via Wien: > >> Dear All, >> >> When calculating bands for a large slab I have following sequence: >> >> Sun May 14 12:33:03 PM CEST 2023> (x) lapw1 -band -up -p >> Sun May 14 02:25:26 PM CEST 2023> (x) lapw1 -band -dn -p >> Sun May 14 04:17:22 PM CEST 2023> (x) lapwso -up -p >> Mon May 15 01:30:05 AM CEST 2023> (x) qtl -up -p -band -so >> Mon May 15 01:30:05 AM CEST 2023> (x) lapw2 -p -fermi -so -up >> Mon May 15 01:51:51 AM CEST 2023> (x) qtl -dn -p -band -so >> Mon May 15 01:51:51 AM CEST 2023> (x) lapw2 -p -fermi -so -dn >> >> As you can see lapwso takes much longer than lapw1 (approx. 9h vs 2h). Is >> this normal for band calculations? >> >> I have 128 GB of RAM in this computer, so this is not a RAM issue. Here >> is what top shows for the lapwso calculation (I have 4 parallel localhost >> processes in .machines, OMP=2 and no mpi): >> >> Tasks: 505 total, 2 running, 503 sleeping, 0 stopped, 0 zombie >> %Cpu(s): 24.0 us, 0.2 sy, 0.0 ni, 75.7 id, 0.0 wa, 0.1 hi, 0.0 si, >> 0.0 st >> MiB Mem : 128047.1 total, 1845.8 free, 16809.0 used, 58.6 >> buff/cache >> MiB Swap: 32088.0 total, 31471.5 free,616.5 used. 111238.1 avail Mem >> >> PID USER PR NIVIRTRESSHR S %CPU %MEM TIME+ >> COMMAND >> 1336417 lplucin 20 0 6417856 4.8g 15840 R 199.3 3.8 1294:13 >> lapwso >> 1336392 lplucin 20 0 2848204 2.3g 15880 S 146.8 1.9 1295:30 >> lapwso >> 1336391 lplucin 20 0 2848188 2.4g 15916 S 130.6 1.9 1304:23 >> lapwso >> 1336396 lplucin 20 0 2848060 2.3g 15816 S 99.7 1.9 1288:06 >> lapwso >> >> .machines file: >> >> omp_global:8 >> omp_lapw1:2 >> omp_lapw2:2 >> omp_lapwso:2 >> 1:localhost >> 1:localhost >> 1:localhost >> 1:localhost >> granularity:1 >> >> Best, >> Lukasz >> ___ >> 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/wi >> e...@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.atWIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at > - > ___ > 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/wi > e...@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
Re: [Wien] how to completely erase w2web setting ?
In that case, restarting your computer would solve the problem. Or you could find the PID of the w2web process using top or "ps aux" and then kill it using "kill -9 PID" On Mon, May 29, 2023 at 8:47 PM Ilias Miroslav, doc. RNDr., PhD. < miroslav.il...@umb.sk> wrote: > Hello, > > during the installation of w2web I hurt password generation, and I would > like to repeat the whole w2web installation again. > > I completely deleted the /home/milias/.w2web directory, restarted w2web, > but got message that the port is still in use : > > Trying to start > /home/milias/Work/software/wien2k_23.2/wien2k_23.2_gnu_serial/SRC_w2web/bin/w2web > > w2web failed to bind port 7890 - port already in use! > You may want to try w2web -p portnumber > > How to reset the default port please for repeating re-setting of w2web > login+password ? > > Thanks, Miro > > ___ > 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 > ___ 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
Re: [Wien] AMD and oneapi for wien2k
In general, modern CPUs should be more than enough to handle most WIEN2k calculations. CPU performance might depend on the compound of interest as well. There is another option, i.e. running WIEN2k on cloud platforms like AWS. The benefit of cloud computing is that users can change CPU/memory/disk at any time. On Mon, Dec 19, 2022 at 2:14 PM Hemza wrote: > I was reading this thread > > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg22149.html > > > and want to ask how about AMD (especially new Ryzen 5- 9 ones) > processors? Did anyone use them for WIEN2k? How did they perform compared > to intel i-core ones? > Is it beneficial to use Intel-oneapi for AMDprocessors or should one use > them solely with gfortran? > Benchmarks are cryptic for me, any help on how to read them would be very > appreciated! > ___ > 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 > ___ 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
