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! Example of spin-orbit coupling for Au. Try comparing the band structure
! without spin-orbit coupling.
tasks
0
20
spinorb
.true.
avec
1.0 1.0 0.0
1.0 0.0 1.0
0.0 1.0 1.0
scale
3.85
sppath
'../../../species/'
atoms
1 : nspecies
'Au.in' : spfname
1 : natoms
0.0 0.0 0.0 0.0 0.0 0.0 : atposl, bfcmt
ngridk
4 4 4
plot1d
7 100 : nvp1d, npp1d
0.0 0.0 1.0 : vlvp1d
0.5 0.5 1.0
0.0 0.0 0.0
0.5 0.0 0.0
0.5 0.5 0.0
0.5 0.25 -0.25
0.5 0.0 0.0
|
