I found that with spin-orbit coupling (nspinor==2) and prtdos==5, the sigma_z projected DOS of non-magnetic system – silicon is non-zero (see figure below). Is it a bug? Can anyone help to figure out this issue?
I put my input file here.
Code: Select all
acell 3*10.263
rprim
0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0
natom 2
typat 1 1
xred 0.00 0.00 0.00
0.25 0.25 0.25
ntypat 1
znucl 14
ngkpt 16 16 16
kptopt 1
nshiftk 1
shiftk 0.0 0.0 0.0
nspinor 2
ecut 18.0
nband 16
occopt 1
tolwfr 1.0d-16
prtdos 5
DOJO pseudo potential including spin-orbit coupling (NC FR) is used. I run the calculation using one core. I tested other choices of kptopt and ecut and always got the same problem.
Moreover, if I uncomment line 2177 in subroutine cg_getspin in ./src/44_abitools/m_cgtools.f90,
Code: Select all
!write(std_out,*) 'real(spin): ', real(cspin)
the band-resolved spin expectation values can be obtained.
I found that expectation values of sigma_z of two degenerate bands can be the same at some k points rather than negative to each other.
Thanks
Junqing