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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