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
