[Pw_forum] Format data/koint and band energy in nscf calculation/ koint and band energy in bands.dat

Gabriele Sclauzero sclauzer at sissa.it
Thu Mar 12 10:00:29 CET 2009

 From a quick look to your data and plots, I think that your issue is the same as the one 
posted about one week ago (have looked at it as I suggested?).
The overlap algorithm of bands.x gets in trouble when there are a lot of bands and not 
enough k-points and in these cases outputs a wrong ordering of the bands.
I repeat here the two solutions currently available to this problem:
i) increase the number of k-points in the nscf calculation
ii) use the symmetry based algorithm of bands.x (lsym=.TRUE.)

Regarding the number of columns used to output bands, you're right: pw.x uses 8 columns, 
while bands.x uses 10, but plotband.x should handle correctly both cases if the number of 
bands is consistent with what written in the &plot namelist at the beginning of the file 
containing the bands.



nazari at iasbs.ac.ir wrote:
>   Dear Gabriele Sclauzero,
>   Please find in attachment the more explanation.
>   Regards
>   Fariba Nazari
>   Iasbs


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