Dear All,
I am facing problem with spin-polarized AF calculation using of
DM.InitSpin block in siesta-2.0.
If I specify '+' or '-' in the block, according to siesta manual
it should start with maximum possible +ve or -ve spin polarization
on these two specified sites and after scf density matrix convergence
it should get into the right values for those site. So, there should
not be any spin inversion ('+' becomes '-') for any site.
But in my calculation, I have observed that although explicitly I am
mentioning the sign of spin moment of a specified site, it gets reverted.
This is clear from Mulliken population analysis. For that specifiled site,
Q(up)-Q(down) becomes opposite in sign.
Could anyone please tell me what is happening here?
Regards,
Arun
--
PhD Student
JNCASR, Bangalore-560064
India
