[Pw_forum] Getting DOS at Fermi Energy

[Paul M. Grant]

Look in the PH directory and not PW or PP?  How obvious!  Should'a thought
about that myself (just kidding, ;-)!

I knew that e-p calculations produced a table of N(Ef) as a function of
broadening parameter, but figured that route was even more clumsy than the
ones I've been pursuing...and anyway, ph.x bombs for spin-correlated band
states and it's such compounds in which I'm mainly interested (is anyone
working on adding this feature?).

However, thanks for pointing to the dos_ef function in elphon.f90 (which
also needs the external routine w0gauss.f90).  I'll try applying my feeble
1970s era Fortran skills to build a standalone module.  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?  I'm currently
looking at epsilon.f90 for inspiration, and in fact, may first try to imbed
something like dos_ef as an additional option.

To begin with, let me see if I understand some of the basics of the *.save
folders:
1.  pw.x with the scf option saves the scf charge density and spin data in
two binaries named charge-density.dat and spin-polarization.dat (is there a
utility that displays the info therein in readable, or even hex, form?
OS/360 had a lot of such tools.), in addition to the PPs employed, and an
array of k-point folders, presumably reflecting the MP grid employed, each
with two xml files containing eigenvalues for each spin respectively.
2.  pw.x with nscf option only rewrites the k-points folders.

Wish me luck.

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: Monday, October 13, 2008 1:55 AM
To: PWSCF Forum
Subject: Re: [Pw_forum] Getting DOS at Fermi Energy

On Oct 13, 2008, at 1:47 , Paul M. Grant wrote:

> There must be an easier way to get the density-of-states at the  
> Fermi level
>

I think that the simplest way is to use function dos_ef,
in PH/elphon.f90

P.
---
Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222



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