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. Cheers, GS nazari at iasbs.ac.ir wrote: > Dear Gabriele Sclauzero, > > Please find in attachment the more explanation. > > Regards > > Fariba Nazari > Iasbs > > -- o ------------------------------------------------ o | Gabriele Sclauzero, PhD Student | | c/o: SISSA & CNR-INFM Democritos, | | via Beirut 2-4, 34014 Trieste (Italy) | | email: sclauzer at sissa.it | | phone: +39 040 3787 511 | | skype: gurlonotturno | o ------------------------------------------------ o
