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Re: [abinit-forum] constrainted LSDA with abinit


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  • From: "Anglade Pierre-Matthieu" <anglade@gmail.com>
  • To: forum@abinit.org
  • Subject: Re: [abinit-forum] constrainted LSDA with abinit
  • Date: Mon, 12 May 2008 12:54:56 +0200
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Hi,

It looks like it is small error in your input file : you have written
nband 114*16 while it is 16*114 ...

regards

PMA

On Mon, May 12, 2008 at 5:42 AM, Anurag Chaudhry
<anuragchaudhry@yahoo.co.uk> wrote:
> Hello,
>
> I am trying to do a constrainted LSDA calculation with Abinit for a
> insulator doped with a single Eu2+ cation in one of the atomic positions in
> the unit cell. I tried to explicitly specify the occupancy for the bands
> (spin up/down) for each k-point using "occopt 2". But when I run abinit it
> returns with the following error and I am not able to understand the
> following message. I would be thankful if anyone could suggest possible
> solution to this issue.
>
> regards,
> Anurag
>
> The input file is attached with this message. I am using TM
> pseudopotentials. Abinit is running on a linux cluster (kernel ---
> 2..6.9-34.ELsmp)
>
> ----------- this is the error I get when I run abinit 4.6.5
> ------------------
>
> Signal:11 info.si_errno:0(Success) si_code:1(SEGV_MAPERR)
> Failing at addr:0x100172e248
> Signal:11 info.si_errno:0(Success) si_code:1(SEGV_MAPERR)
> Failing at addr:0x1000000028
> Signal:11 info.si_errno:0(Success) si_code:1(SEGV_MAPERR)
> Failing at addr:0x1000000028
> Signal:11 info.si_errno:0(Success) si_code:1(SEGV_MAPERR)
> Failing at addr:0x1000000028
> Signal:11 info.si_errno:0(Success) si_code:1(SEGV_MAPERR)
> Failing at addr:0x1000000028
> Signal:11 info.si_errno:0(Success) si_code:1(SEGV_MAPERR)
> Failing at addr:0x1001720488
> Signal:11 info.si_errno:0(Success) si_code:1(SEGV_MAPERR)
> Failing at addr:0x1000000028
> Signal:11 info.si_errno:0(Success) si_code:1(SEGV_MAPERR)
> Failing at addr:0x1000000028
> [0] func:/usr/local/ompi/1.1/lib/libopal..so.0 [0x2a959d41b3]
> *** End of error message ***
> ^@[0] func:/usr/local/ompi/1.1/lib/libopal.so.0 [0x2a959d41b3]
> *** End of error message ***
> ^@[0] func:/usr/local/ompi/1.1/lib/libopal.so.0 [0x2a959d41b3]
> *** End of error message ***
> ^@[0] func:/usr/local/ompi/1.1/lib/libopal.so.0 [0x2a959d41b3]
> *** End of error message ***
> ^@[0] func:/usr/local/ompi/1.1/lib/libopal.so.0 [0x2a959d41b3]
> *** End of error message ***
> ^@[0] func:/usr/local/ompi/1.1/lib/libopal.so.0 [0x2a959d41b3]
> *** End of error message ***
>
>
> ________________________________
> Sent from Yahoo! Mail.
> A Smarter Email.



--
Pierre-Matthieu Anglade



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