[Wien] Possible bug in SRC_lapw0/efg.f

[Peter Blaha]

I don't understand that.

It can only be a compiler bug (due to optimization), where it
executes the code AFTER the do-loop BEFORE it finishes the do-loop ???
(or you have values for TENS() which are gt. 1000000 or not defined,
since the diagonalization in  EIGEN3 went wrong and the test of "RES"
did not catch it ??



Am 04.11.2014 21:52, schrieb Laurence Marks:
> I am getting a sigsev in efg.f with the version on the web (today). I think it is the trap for max/min values, so after
>
>
> !...........DEFINE VXX,VYY,VZZ ACCORDING ABS( TENS)
>              ABSMAX=-1.
>              ABSMIN=1000000.
>
> I added:
> !
>          JMAX=1
>          ABSMAX=abs(TENS(1))
>          JMIN=1
>          ABSMIN=abs(TENS(1))
>
> (I seem to remember this one from earlier).
>
> --
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> www.numis.northwestern.edu <http://www.numis.northwestern.edu>
> Corrosion in 4D: MURI4D.numis.northwestern.edu <http://MURI4D.numis.northwestern.edu>
> Co-Editor, Acta Cryst A
> "Research is to see what everybody else has seen, and to think what nobody else has thought"
> Albert Szent-Gyorgi
>
>
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-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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