Dear stefano, tqr = .true. works really good, according to my rough estimations, it speeds up about 5 fold, which makes my calculation feasible.
Thank you so much for your suggestion, it really helps me a lot. I will delve into the code later to find out other ways to make my calculation more efficient. Thanks for everyone. Sincerely, Junfeng Qiao On Tuesday, July 11, 2017 04:10:05 PM stefano de gironcoli wrote: > You can try to see if the postprocess code accepts the calculation of > augmentation charge in real space (tqr=.true. in some namelist , I guess > electrons) > If it works it should be faster > stefano > > On 11/07/2017 16:04, Junfeng Qiao wrote: > > Dear QE users, > > > > I am currently trying to extract wavefunction |psi|^2 of some bands and > > kpoints, which can be achieved with plot_num = 7 of pp.x. > > > > However, if I extract large amount of wavefunctions, for example, > > assigning > > kpoint(1) = 1, kpoint(2) = 20*20, kband(1) = 1, kband(2) = 300, > > the pp.x will run for an unbearable long time. > > > > On my cluster (10 intel cpus, total 60 cores), each wavefunction will take > > about 8 seconds, and do a simple prediction, in total 8 * (20*20) * 300 / > > 3600 / 24 = 11 days ! It is much more longer than the scf calculations. > > > > After playing with the code(QE v6.1), I found in local_dos.f90 line 392, > > the call to addusdens() takes up almost all the computation time, other > > parts are negligible. > > > > While, in this situation, I totally have no ideas how to get out of this > > trouble, so I am seeking for help in this community: is it possible to > > speed up this addusdens() part? > > > > Thanks for your time of reading this email, any suggestions will be truly > > appreciated. > > > > Sincerely, > > Junfeng Qiao > > Beihang University (BUAA) > > Beijing, China > > _______________________________________________ > > Pw_forum mailing list > > [email protected] > > http://pwscf.org/mailman/listinfo/pw_forum > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
