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[Anurag Chaudhry <anuragchaudhry@yahoo.co.uk>]

Hello Dr. Verstraete,

Thank you for replying to my posting.

The system is SrI2 doped with Eu2+.  One Eu2+ replaces one Sr2+ in the host cell. I am using TM pseudopotentials for all elements.

The input file, output file, log file and the resulting partial DOS files are attached as file named    DOS.tar.gz. 

I have tried running this case with ABINIT versions 5.4.4, 5.5.3 and 5.6.3.  And every time abinis works whereas abinip doesn't.

I think the bug is that the spin down is completely empty for all atoms and this is the case for all atoms and all l-channels. I would like to tell you that I had posted this problem almost 6 months back and Dr. Pierre-Matthieu also looked at the input and output files.  He also concluded that this was bug in the version at that time (5.4.4 or probably 4.6 which I was using earlier).

If you read the output file it will be evident that the spin down channel is as full as the spin up for say Sr and I atoms but unfortunately this doesn't show up in the partial DOS output.


best regards,
Anurag

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From: matthieu verstraete <matthieu.jean.verstraete@gmail.com>
To: forum@abinit.org
Sent: Friday, 2 January, 2009 12:46:02
Subject: Re: [abinit-forum] prtdos 3 option


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, 
U. del Pais Vasco,            
Centro Joxe Mari Korta, Av. de Tolosa, 72,   Phone: +34-943018393
E-20018 Donostia-San Sebastian, Spain        Fax  : +34-943018390

Mail : matthieu.jean.verstraete@gmail.com
http://www-users.york.ac.uk/~mjv500

Attachment: DOS.tar.gz
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