On Feb 21, 2009, at 17:05 , Eduardo Ariel Menendez Proupin wrote: > Let me remind how is the process to obtain the DOS. It has three > calculations > and 3 input files > > pw.x < si.scf.in > si.scf.out # self consistent > pw.x <si.dos.in > si.dos.out # non selfconsistent dense k-points > mesh and a few options > dos.x <si.dos2.in > si.dos2.out # postprocessing
Hi Eduardo, the issue you raise is a serious one and requires some though. Right now several standard calculations in q-e are clumsy because they require separate steps. While I think that it is a good idea to keep separate steps separate, I also think that at least the most common calculations might be streamlined. I am not convinced that the PWGui is the right tool for this, though, at least not in the present form (a tool to produce input data). The ideal solution would be the usage of a high-level scripting language like python to "glue" the various pieces together, but this is highly nontrivial (at least for me and for 99% of q-e users). A simpler option could be to collapse some calculations into the same executable: for instance - add a call to dos after a nscf calculation in pw.x, add a call to bands after a bands calculation in pw.x or - prepend a nscf calculation to dos.x, prepend a band calculation to bands.x Suggestions are welcome Paolo --- Paolo Giannozzi, Democritos and University of Udine, Italy
