On Sat, 2013-04-27 at 18:19 +0200, David Grifith wrote: > " Obsolete variables, ignored: > io_choice > smoothing "
very obsolete: removed on 30 June 2004. "Smoothing" was in eV, "degauss" is in Ry, so in case you are used to a jurassic version of QE, you just need to set degauss=smoothing/13.6058 in order to have the same results as before. > overall the only way that I can make my PDOS graphs as smooth as DOS > ones is reducing degauss value to 0.01 ! but in some cases that we > study the proper value for degauss is 0.001 and reducing it we may > miss something. mightn't it ? your definition of "reducing" is not the same I use: "reducing" = "making it smaller". Anyway: the broadening you need for scf calculations is not necessarily the same you need for PDOS. You can safely specify a different broadening for PDOS. It will affect only the way your pictures look like. > We are going to compare a large sets of PDOS and DOS graphs and prefer > not to compare one graph with lots of singularities with the others > that are too smooth. I appreciate your advice in advance. My advice is to look at the attached notes, look at the dos_gam routine in PHonon/PH/matdyn.f90, implement PDOS with tetrahedra. P. -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 -------------- next part -------------- A non-text attachment was scrubbed... Name: tetra.pdf Type: application/pdf Size: 44169 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20130429/9383e812/attachment.pdf