[Pw_forum] spin-polarized band structure calculation
bth20 at cam.ac.uk
Mon Dec 20 13:05:22 CET 2004
Yo yo yo
I am attempting a band-structure calculation for a Cobalt chain. I want it
to be spin-polarized. ie I want separate band structures for the minority
and majority spins.
I attempt this by putting nspin = 2 etc etc. First I do the scf calculation
then the nscf one as usual.
The output gives me twice amount of data as you would expect but rather
than two sets of identical k-points with different sets of corresponding
energies, the extra set of k-points just continues from the first set. That
is the bands just continue further and I don't get two sets of bands.
Can anyone help / explain?
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