Dear Dr. Balabi > So this is a bug to be fixed in 6.2, right? Yes, Prof. Gainnozzi fixed this at the developing version yesterday.
> "The tetrahedron method is presently not implemented" Sorry, this description should be updated. > "tetrahedral-opt" better in any case than "tetrahedra" * For the DOS computation, "tetrahedra-opt" is advantageous. * For PDOS, DFPT, and the electron-phonon coupling, "tetrahedra" is not implemented because the tetrahedron method with the Bl\"ochl correction is not applicable. "tetrahedra_opt" is available. * For the total energy and the charge/spin density, sometimes I found "tetrahedra" shows a little faster k-convergence than "tetrahedra_opt". * For the structure optimization, "tetrahedra" is not recommended because it is not variational. Although "tetrahedra_opt" does not have such a problem, sometimes charge-sloshing appears during the optimization and it makes the SCF-convergence worse. "smearing" is the robust method. Best regards, Mitsuaki Kawamura From: [email protected] [mailto:[email protected]] On Behalf Of balabi Sent: Thursday, April 13, 2017 9:51 AM To: pw_forum <[email protected]> Subject: Re: [Pw_forum] Why projwfc.x gives all zero pdos result while kpdos Thank you so much, Kawamura and Paolo. So this is a bug to be fixed in 6.2, right? Another thing I don't understand is that why we need "tetrahedral-opt" instead of "tetrahedra"? As I tested, "tetrahedra" works for no SOC pdos projection. “tetrahedra-opt" is just not mentioned in input_projwfc.html. And also according to the html file, "The tetrahedron method is presently not implemented" for pdos, and smearing is always implemented. Then, why does "occupation=tetrahedra" matters? And what is more, is "tetrahedral-opt" better in any case than "tetrahedra" in terms of efficiency and quality? Should we always use "tetrahedral-opt" in the future? _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
