[Wien] EFGs in the spin-polarized calculations

[Lijun Zhang]

Dear Wien users,

I am performing the electric field gradients (EFGs) calculation
considering the spin-polarization. I found that EFGs could only be
calculated for spin-up and spin-down electrons separately. As far as I
know, the EFGs are only determined by coulomb potential or charge
distribution, and not related to spin channels. Thus, it seem that I
need to sum the EFGs for both spins, to obtain real EFGs. Is this
correct? 

With my best regards,
Lijun Zhang
-----------------------------------------------------------
Postdoctoral Fellow
Materials Theory Group
Materials Science & Technology Division
Oak Ridge National Laboratory
Phone: (865) 576-8675
Fax: (865) 574-7659
Email: ljzhang at ornl.gov