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 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
But in my calculations i couldn't find thisspagh.f file. So please can some one
help me that how i can reach to this file.
Regard
Sikander_______________________________________________
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