[DFTB-Plus-User] Spin Polarized calculations with SOC

[agaur]

Dear All,

I am trying spin-polarized calculations (with defined spin constants) 
with spin-orbit coupling for carbon nanostructures. The calculation ends 
normally when I do not specify Spin Polarization block (but without any 
apparent effect of SOC). When I specify the Spin Polarization, the 
calculation ends at the parsing stage without printing any error. I am 
using 3ob SK parameters without ShellResolvedSCC in DFTB Hamiltonian. 
The relevant portions of the dftb_in.hsd are given below. Is there 
anything wrong with the format (I am following the format given in the 
manual).

Any help/insights are much appreciated.

------

#Spin Polarization

ShellResolvedSpin = Yes
SpinConstants = {
C = {
# Wss Wsp Wps Wpp
-0.031 -0.025 -0.025 -0.023
}
}

#Spin-Orbit Coupling

SpinOrbit = {
C [eV] = {0.0 0.012}
}

------

Thanks,

Anshu Gaur
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