The ABINIT Users Mailing List ( CLOSED )

[James Raynolds <JRaynolds@uamail.albany.edu>]

Raphael,

        I had the same problem until I migrated to version_4.0.3.  It works
correctly to give the density of states.  Take a look at Test_v3/t46.in as
an example showing how to set up a job to calculate the DOS with the
tetrahedron method.

        For the problem that I'm studying it is also usefull to set up the
optimal k-point grid using the prtkpt 1 option (see Test_v2/t61.in through
Test_v2/t73.in).  I'm looking at Si vacancies and substitutional impurities.

        I found an error with the tetrahedron method which occurs when you
break the symmetry by removing an atom.  The error is in the subrouting
get_full_kgrid.f.  The problem has been fixed but wont appear until the next
version however.  The fixed subroutine is attached to this e-mail. So
substitute this file for the old get_full_kgrid.f and re-compile.

        Beware, Microsoft e-mail often puts extra control characters in the
file which the compiler doesn't like (such as ^M).  So you may have to
remove them.  Good luck.

Sincerely,
Jim Raynolds


-----Original Message-----
From: raphael.petion@isen.fr [mailto:raphael.petion@isen.fr]
Sent: Thursday, April 03, 2003 5:01 AM
To: forum@abinit.org
Subject: [abinit-forum] No *_DOS output file after a DOS computation
with tetrahedron method.


Dear all,

  I recently encountered a strange fact while using the tetrahedron method
(option prtdos 2). Everything was correct, computation had well converged
and I had no errors and even 0 warnings. Good. I look at my work directory,
read the output file, and when I want to get the results of the computation,
I see that... there is no *_DOS file ! 
  With prtdos 1 (smearing), everything goes well. Nevertheless, I think that
tetrahedron method would be more interesting for me.
  I'm using a sunblade 100 sparc machine, running under Solaris 8. This is
not due to a lack of disk space or quota. Does someone knows the solution ?
I would greatly appreciate.

Thanks,
Raphael Petion.

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