[Pw_forum] Getting DOS at Fermi Energy

[Paolo Giannozzi]

Paul M. Grant wrote:

> Look in the PH directory and not PW or PP?  How obvious!

it is the only part of the entire distribution where the DOS
at E_F is presently used. There is a reason for everything in
Q-E.  Sometimes it is not a good reason, or it is an obsolete
reason, or nobody knows any longer what the reason was, but
there is always a reason...

> However, thanks for pointing to the dos_ef function in elphon.f90 
> (which also needs the external routine w0gauss.f90)

it is in PW/w0gauss.f90 and is used in many other places

> I think my main challenge will be to figure out how to extract
> the arrays et and wk from the nefarious *.save folders.
>  Maybe you can point me to some routines where this task
> is handled...and for spin polarized states as well?

if you start from scratch, it will take a lot of time. I think
the minimum energy path here is one of the following:
- add a call to dos_ef in the main pw.x code, whenever the Fermi
   energy is calculated (PW/weights.f90) ;
- modify any of the codes in PP/ that read the nefarious .save
   folders. They typically rebuild the structure of variables as
   used in pw.x ;
- build upon the "qexml" library, as suggested by Axel, but
   beware: I am not sure it is updated

Paolo
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy