[Pw_forum] Doubt in spin-orbit coupling results
Padmaja Patnaik
padmaja_patnaik at yahoo.co.uk
Mon Sep 12 07:06:14 CEST 2011
Hi All
I am doing spin-orbit coupling calculations. To get
spin-polarized calculations with spin-orbit coupling I mentioned in the
input for scf,
lspinorb=.true.,
noncolin=.true.,
starting_magnetization(1)=0.5,
starting_magnetization(2)=0.5,
After
this scf calculations I am doing the nscf calculation and finally the
density of states and partial density of states. What I expect is it
should give me both up and down spin DOS separately but I didnt get
that. The input,
nspin=2 in the input and get spin polarized results with both up and
down spin density of states given separately which can be plotted. Can anybody please suggest what to do? Another doubt is the total magnetic moment is found to be zero (with spin-orbit interaction) which was earlier (without spin-orbit interaction) found to be 2 BohrMagneton./cell.
Thanking in advance,
regards
Padmaja Patnaik
Research Scholar
Dept of Physics
IIT Bombay
Mumbai, India
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