[Wien] Regarding Bandstructure

Michael Sluydts Michael.Sluydts at UGent.be
Tue Feb 25 10:08:38 CET 2014


Hello sikander,

It's not a configuration file but a source code file, the can be found 
at $WIENROOT/SRC_spaghetti/spag.f
I see that in wien2k 13 it's been updated to 99999. If you change it 
you'll have to recompile spaghetti.


Regards,

Michael Sluydts

sikandar azam schreef op 25/02/2014 10:02:
> Dear All
> I have problem in calculating the band structure, so i saw this email 
> on the wien2k site
>
> 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 intospagh.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/
> /
> /
> /
> /
> But in my calculations i couldn't find this/  /spagh.f file.So please can some one help me that how i can reach to this file.
> Regard
> Sikander
>
>
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