[Wien] SECLR4 - Error in lapw1

[Peter Blaha]

First of all, you are using a fairly old version of WIEN2k. I'd suggest you upgrade.

Second, it could be related to the problem discussed some time ago in the mailing
list, that the "orthogonality"-check for some LOs was not strict enough.

Try changing SRC_lapw1/lopw.f:

...
    90                   CONTINUE
!
!       Change here to increase test so now it is RMS > 0.1D0
!
                         IF (HL .LE. dble(NBM)*1.0D-2) GOTO 10  !! PB Change here, was 1.0D-3



Am 07.10.2010 22:39, schrieb srodriguez at physics.tamu.edu:
> Dear Wien2k users:
>
> I am doing a clathrate calculation on WIEN2k 8.2 version, in a Xeon Quad
> Core system. Specifically I am trying Ba8Cu6Ge40. In this case all the Cu
> atoms are placed on the 6c site in the Wyckoff notation. For this compound
> a SECLR4 - Error appears at some stage in lapw1 when doing the
> minimization of internal parameters.
>
> I already have tried the suggestions from the mail list. I checked that
> the structure file is correct (i.e. I do not have two atoms in the same
> place), actually I started with a fresh new calculation using the
> structure generator. I also used the –in1new switch to update the case.in1
> file. I also reduced the RKMAX from 7 to 5, this makes the scf cycle much
> faster but I still get the error at some point. I have done a similar
> calculation for Ba8Al6Ge40 with the same structure, and I did not face
> these problems. Any suggestion will be highly appreciated.
>
> Attached is the structure file if anyone wants to give a try. Thank you
> for any help.
>
> Sergio Y. Rodriguez
> Physics Department
> Texas A&M University
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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