[Pw_forum] band and dos input files in xcrysden

[Paolo Giannozzi]

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