[Pw_forum] Getting DOS at Fermi Energy

[Paul M. Grant]

..."there is always a reason"...sounds like some sort of creationist mantra
to me!

Thanks for the insight into pw.x...maybe in a few light-years I'll be able
to contribute to the cause.

I'll have a look at method you suggest, but last night I think I've found a
straightforward (relatively) way to hack epsilon.f90 with a dos_ef like
option.  Let you know how it turns out.  BTW, have you had a chance to look
at the k-points file for aluminum I sent?

Paul M. Grant, PhD
Principal, W2AGZ Technologies
Visiting Scholar, Applied Physics, Stanford (2005-2008)
EPRI Science Fellow (Retired)
IBM Research Staff Member Emeritus
w2agz at pacbell.net
http://www.w2agz.com
 
 


-----Original Message-----
From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On
Behalf Of Paolo Giannozzi
Sent: Tuesday, October 14, 2008 12:25 AM
To: PWSCF Forum
Subject: Re: [Pw_forum] Getting DOS at Fermi Energy

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
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