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Re: [abinit-forum] prtdos 3 option

From: "matthieu verstraete" <matthieu.jean.verstraete@gmail.com>
To: forum@abinit.org
Subject: Re: [abinit-forum] prtdos 3 option
Date: Fri, 2 Jan 2009 21:46:02 +0100
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Sounds like a proper bug - as usual, could you send an example input which gives different results with abinip vs abinis?

You say the bug is that the spin down dos is empty (when run with abinip) while it should not be? You mean the DOS is identically 0 or that it is not printed out? Is this the case for all l channels? For the minority spin channel you might be surprised by the l-component which appears. Also, depending on the ratsph radius you chose the proportion of, e.g., p wrt d or f, might change.

Matthieu

On Thu, Jan 1, 2009 at 9:15 PM, Anurag Chaudhry <anuragchaudhry@yahoo.co.uk> wrote:

Hello Everyone,

I am doing spin polarized calculations for Eu doped insulators. I have ABINIT 5.6.3 compiled on our cluster.

I am using TM pseudopotentials for the LSDA calculations. I found that running the parallel version "abinip" caused problems when I try to get a partial density of states with the prtdos 3 option. Whereas the same input file produced correct output when I run the serial binary "abinis".

The problem is that spin down channel for all elements (magnetic or non-magnetic) is empty and this repeats for any compound I try running with abinip. I had a similar problem with version 5.5.3 and 4.6 earlier and came to know that this was a bug.

As long as the doped supercell is few atoms (~20 atoms) I can attempt running abinis but otherwise it takes far too long to get the partial DOS. If you like I can post the input file and also the partial DOS output file.

If anyone knows a solution to this issue can they please share it with me ?

best regards,
Anurag

--
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Dr. Matthieu Verstraete

European Theoretical Spectroscopy Facility (ETSF)
Dpto. Fisica de Materiales,
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Mail : matthieu.jean.verstraete@gmail.com
http://www-users.york.ac.uk/~mjv500

[abinit-forum] prtdos 3 option, Anurag Chaudhry, 01/01/2009
- Re: [abinit-forum] prtdos 3 option, matthieu verstraete, 01/02/2009
  - Re: [abinit-forum] prtdos 3 option, Anurag Chaudhry, 01/04/2009