[Wien] problem in lapw1

[Peter Blaha]

The orthogonality check in lopw.f in version 12.1 is too strict.

Please use the attached replacement of SRC_lapw1/lopw.f

recompile:  make, cp lapw1 ..


On 04/10/2013 01:50 PM, B. Yanchitsky wrote:
> Dear wien users and developers,
>
> There is a strange problem in lapw1 that I am unable to resolve:
> Error in LAPW1
>   'LOPW' - Plane waves exhausted
>
> This is a quite big structure containing 109 atoms, nonmagnetic
> calculation.
> The structure was patched by patchsym and initialized by: init_lapw -b
> The fortran compilers were:
> 1) ifort 13 + mkl
> 2) gfortran with blas and lapack from wien2k source tree.
> wien2k version: WIEN2k_12.1 (Release 22/7/2012)
> The structure file is provided through attachment.
> Any ideas?
>
> Regards,
>
> Bogdan
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>

-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW: 
http://info.tuwien.ac.at/theochem/
--------------------------------------------------------------------------
-------------- next part --------------
A non-text attachment was scrubbed...
Name: lopw.f
Type: text/x-fortran
Size: 7427 bytes
Desc: not available
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130411/8ad043e0/attachment.f>