ABINIT Discussion Forums

Dear experts,

I am very new to abinit. The calculation with Zeeman field with spin-orbit coupling for a nonmagnetic system brings me to do the calculation with abinit package. For example, Na3Bi is a nonmagnetic system with spin-orbit coupling. In that case, I am facing problem with making input file case.in.

If I make the input file as followed,

#case.in
zeemanfield 0.0 0.0 100.0 #assuming 100 Tesla field applied

ngkpt 6 6 2
prtden 1
spinmagntarget 0.00
pawspnorb 1
spinat


################

0 0 0 # example 3 Na and 1 Bi
0 0 0
0 0 0
0 0 0

tolvrs1 1.0d-12


acell a b c angstrom

rprim a1 a2 a3
b1 b2 b3
c1 c2 c3
natom 4
ntypat 2
typat 1 1 1 2
znucl 11 83
xred x1 y1 z1
x2 y2 z2
x3 y3 z3
x4 y4 z4

ecut 30.0
ecutsm 0.5
nstep 100
AUTOPARAL 1



################


Then I get an error,
message: |
A Zeeman field has been specified for a non-spin-polarised calculation.
Action: check the input file.



Please help me to correctly using zeeman field with spin-orbit coupling.


Thanking you and regards,