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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