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[abinit-forum] constrainted LSDA with abinit

From: Anurag Chaudhry <anuragchaudhry@yahoo.co.uk>
To: forum@abinit.org
Subject: [abinit-forum] constrainted LSDA with abinit
Date: Mon, 12 May 2008 03:42:42 +0000 (GMT)
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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 ***

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Attachment: excitedstate.in
Description: Binary data

[abinit-forum] constrainted LSDA with Abinit, Anurag Chaudhry, 05/05/2008
- Re: [abinit-forum] constrainted LSDA with Abinit, Anglade Pierre-Matthieu, 05/05/2008
- <Possible follow-up(s)>
- Re: [abinit-forum] constrainted LSDA with Abinit, Anurag Chaudhry, 05/05/2008
  - Re: [abinit-forum] constrainted LSDA with Abinit, Anglade Pierre-Matthieu, 05/05/2008
- [abinit-forum] constrainted LSDA with abinit, Anurag Chaudhry, 05/12/2008
  - Re: [abinit-forum] constrainted LSDA with abinit, Anglade Pierre-Matthieu, 05/12/2008