On Thu, 2015-03-19 at 12:40 +0100, Ludwig, Stephan wrote: > I read that the tetrahedron method is not implemented for > projwfc-calculations.
> What does this mean? What part of "not implemented" don't you understand ... ? I have answered questions on PDOS and tetrahedra many times. I am quite sure that there are implementations of it around, but nobody has ever spent a few minutes of his/her precious time to make it public. Once again: http://www.mail-archive.com/pw_forum%40pwscf.org/msg20466.html "projwfc.x cannot calculate PDOS with tetrahedra, if I remember correctly. More exactly: it could, provided somebody take the existing code that calculates the PDOS for phonons (it should be routine dos_gam in matdyn.f90), adapts it to electrons" http://www.mail-archive.com/pw_forum%40pwscf.org/msg20509.html "My advice is to look at the attached notes, look at the dos_gam routine in PHonon/PH/matdyn.f90, implement PDOS with tetrahedra" > I have done scf calculation with gaussian smearing and afterwards nscf > calculations with tedrahedra ( wanted to calculate DOS). > > Now I want to obtain the PDOS. When I do not specify any occupation > and smearing and degauss in the projwfc-file I do not receive any > error messages. > > I suppose the program chooses some default values (gaussian smearing > etc. Which defaults are chosen?). it is documented in the input documentation > My question: Is it a good idea to use a nscf-calculation with > tetrahedra-method to calculate PDOS or shall I repeat the nscf with > gaussian smearing? the results of a nscf calculation does not depend upon the choice of gaussian broadening or tetrahedra. Only weights are computed in a different way, but if you cannot use tetrahedra for PDOS, you have to provide a gaussian broadening to the projwfc.x code if none is provided in the nscf calculation Paolo > Thanks and regards, > > > Stephan > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
