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
