[Wien] possibly solved bug : spaghetti SIGSEV with large supercells and SOC

[Peter Blaha]

Thank you very much for this report and the analysis.

It will be updated in the next version of WIEN2k.

Am 16.01.2012 18:30, schrieb Muechler, Lukas:
> Hey everyone,
>
> I've bee having an issue with plotting the bandstructure of large supercells with SOC, as can also be found in the Mailingslist for several cases.
>
> The error that occurs is as follows
>
> " number of k-points read in case.vector=  (something)
> forrtl: severe (174): SIGSEGV, segmentation fault occurred"
>
> I noticed that this only occurs when systems with a large number of bands are used, so I looked into spagh.f and found this:
> -------------------------------------------------------------------------------------------------
> !
> !.....ALL K-VECTORS HAVE BEEN READ; SEARCH FOR K-POINT WITH SMALLEST
> !     NUMBER OF EIGENVALUES
> !
>   200  continue
>        nu_min=999
>        write(*,*) 'number of k-points read in case.vector=',n_kpt
>        do 205 j=1,n_kpt
>           if (n_ene(j).lt.nu_min)  then
>              nu_min=n_ene(j)
>              k_min=j
>           endif
>   205  continue
>        write(6,*) 'smallest number eigenvalues at k=',k_min,' (',&
>         k_name(k_min),')'
>        write(6,*) '         =',nu_min
> -------------------------------------------------------------------------------------------------
>
> Since the program stops at this point and the number of bands in my case (heavy atoms) is larger than 999, I increased it to 1500 and now it works.
> The bandstructure looks good aswell, so I think this number should be higher than 999.
>
> Best,
>
> Lukas Muechler
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 

                                       P.Blaha
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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/
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