[Wien] Strange lapw1 problem

[L. D. Marks]

Maybe something to try. Look at one of the calculations that did work and
what you have in case.in1 (if you are using -in1new) or run write_in1 then
look at case.in1new. You'll probably find that the fermi energy is rather
different from what you have, and it is suggesting different linearization
energies. Try changing your case.in1 (see the web example), this might
help.

N.B., your error indicates that the eigenvalue calculation has not
converged.

On Thu, 28 Jul 2005, [ISO-8859-1] Bj=F6rn H=FClsen wrote:

> Hi,
>
> I want to compute the bandstructures for fcc Indium (111) slabs with
> different numbers of layers. The lattice constant is obtained from the
> bulk volume optimization but the slabs are not relaxed. I have checked
> convergence of k-points and R-MT * K-max and the vacuum thickness with
> the 3 layers slab. I have succesfully finished the SCF cycles for the 6,
> 7 and 8 layers slabs. The calculations for 9 and 15 layers are running
> and looking fine. The problem is in the 12 layers slab. There the SCF
> cycle crashes in the first iteration with
> FORTRAN STOP LAPW0 END
> FORTRAN STOP SECLR4 - Error
> in the error file of the queing system.
> The only non-empty error file in the case directory is lapw1.error that
> reads:
> Cholesky INFO =3D   1722
> 'SECLR4' - POTRF (Scalapack/LAPACK) failed
> I have tried the following things:
> 1. I started the case in a new directory. That lead to the same error.
> 2. I changed the mixing parameter in *.inm. That lead to the same error.
> Now I know that this could not work because at this point there is no
> mixing involved.
> 3. I changed the height (value of c) of my supercell to avoid possible
> linear dependencies in the matrix. I am not sure whether this was very
> sensible. That lead to the same error.
> So I end up with 4 starts of the SCF cycle that all crashed after around
> 15 minutes with the same error message. I don't know what to do. There
> are some questions with similar problems in the mailing list but none of
> them have got an answer.
> I hope you can help me.
>
> Regards,
> Bjoern
>
> --
> -----------------------------------------------------------------------
> Bj=F6rn H=FClsen              Phone:  (+49 30) 8413-4863
> Fritz-Haber-Institut
> Faradayweg 4-6            WWW:    www.fhi-berlin.mpg.de
> D-14195 Berlin (Germany)  E-Mail: huelsen at fhi-berlin.mpg.de
> -----------------------------------------------------------------------
>
>

Note: if you have an old email address for me, please note that "nwu" has
been changed to "northwestern".
-----------------------------------------------
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60201, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
http://www.numis.northwestern.edu
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