[Pw_forum] Getting DOS at Fermi Energy

[Axel Kohlmeyer]

On Mon, 13 Oct 2008, Paul M. Grant wrote:

paul,

PG> To begin with, let me see if I understand some of the basics of the *.save
PG> folders:
PG> 1.  pw.x with the scf option saves the scf charge density and spin data in
PG> two binaries named charge-density.dat and spin-polarization.dat (is there a
PG> utility that displays the info therein in readable, or even hex, form?

please see the attached shell script that will instruct the hexdump 
command (part of the ulti-linux package that should be installed on 
almost any current linux machine) to spit out a more traditionally 
formatted hexdump akin to a nice program that i was using loooong ago 
on 6502 processor code (we all have our "war time" experiences... ;-) ).

a more practical approach to accessing the .save directory 
would be to compile the PP/qexml.f90 code and use the API provided 
in there and link the resulting code with libiotk.a from the QE installation. 
the two .dat file you mention and others are written in an xml-like 
format either in binary or in text mode. easy to tell from the 
hexviewer, of course. ;-)

i would assume that you can program from there on pretty much
in f77 style. you'd just have to add "USE qexml_module" at the
very beginning of your code and each subroutine using the interface
and compile with an f90 compiler.

good luck,
    axel.


PG> OS/360 had a lot of such tools.), in addition to the PPs employed, and an
PG> array of k-point folders, presumably reflecting the MP grid employed, each
PG> with two xml files containing eigenvalues for each spin respectively.
PG> 2.  pw.x with nscf option only rewrites the k-points folders.
PG> 
PG> Wish me luck.
PG> 
PG> Paul M. Grant, PhD
PG> Principal, W2AGZ Technologies
PG> Visiting Scholar, Applied Physics, Stanford (2005-2008)
PG> EPRI Science Fellow (Retired)
PG> IBM Research Staff Member Emeritus
PG> w2agz at pacbell.net
PG> http://www.w2agz.com
PG>  
PG>  
PG> 
PG> 
PG> -----Original Message-----
PG> From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On
PG> Behalf Of Paolo Giannozzi
PG> Sent: Monday, October 13, 2008 1:55 AM
PG> To: PWSCF Forum
PG> Subject: Re: [Pw_forum] Getting DOS at Fermi Energy
PG> 
PG> On Oct 13, 2008, at 1:47 , Paul M. Grant wrote:
PG> 
PG> > There must be an easier way to get the density-of-states at the  
PG> > Fermi level
PG> >
PG> 
PG> I think that the simplest way is to use function dos_ef,
PG> in PH/elphon.f90
PG> 
PG> P.
PG> ---
PG> Paolo Giannozzi, Dept of Physics, University of Udine
PG> via delle Scienze 208, 33100 Udine, Italy
PG> Phone +39-0432-558216, fax +39-0432-558222
PG> 
PG> 
PG> 
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PG> 
PG> _______________________________________________
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PG> 

-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.
-------------- next part --------------
#!/bin/sh

if [ $# -lt 1 ] 
then
   echo usage: $0 filename
   exit 1
fi

cat > /tmp/hexdump-fmt-$$ <<EOF
"%06.6_ax "  16/1 "%02x "
"\t" "%_p"
"\n"

EOF

hexdump -f /tmp/hexdump-fmt-$$ $* | ${PAGER-less}
rm -f /tmp/hexdump-fmt-$$