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Singular matrix met in anaddb


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  • From: "" <xzp02@mails.tsinghua.edu.cn>
  • To: forum@abinit.org
  • Subject: Singular matrix met in anaddb
  • Date: Mon, 19 Jul 2004 22:30:34 +0800

Dear All:
I have runned a elastic constants calculation on a 3D structure, I set
elaflag 2
instrflag 1
in the anaddb input file, but anaddb reports these errors:
----------------------------------------------------
Calculation of the elastic and compliances tensor
-begin at tcpu 0.560 and twall 0.616sec
anaddb:elaflag=1,so extract the elastic constant from the 2DTE
gtblk9 : enter gtblk9
gtblk9 : found blok number 1 agree with specifications
Elastic Tensor(relaxed ion)(Unit:10^2GP,VOIGT notation):
-nan -nan -nan -nan -nan -nan
-nan -nan -nan -nan -nan -nan
-nan -nan -nan -nan -nan -nan
-nan -nan -nan -nan -nan -nan
-nan -nan -nan -nan -nan -nan
-nan -nan -nan -nan -nan -nan
matrginv : BUG -
The matrix that has been passed in argument of this subroutine
is probably either singular or nearly singular.
Action : contact ABINIT group.

Delivered 4 WARNINGs and 9 COMMENTs to log file.
--------------------------------------------------------------
I am wondering why it reports elaflag=1 for I have set it to be 2. The
LOG
and DDB file is attached as .gz files.
Can anyone tell me what's the reason? thanks a lot

ZP


Attachment: DS2_DDB.gz
Description: application/gzip-compressed

Attachment: anaddb.log.gz
Description: application/gzip-compressed



  • Singular matrix met in anaddb, , 07/19/2004

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