[Pw_forum] J-coupling and Zero-field-splitting in the GIPAW code

[Hosung Seo]

Dear QE users and developers,

I have two questions about the GIPAW code. I would appreciate it if you reply to me.

1. I am interested in the indirect spin-spin J coupling calculation for nuclear spins in a solid. I know there is this paper: "A first principles theory of nuclear magnetic resonance J-coupling in solid-state systems", Joyce et al., JCP 127, 204107 (2007). Could you tell me if I can do this calculation using the GIPAW module in Quantum espresso? I checked the GIPAW manual and some tutorial slides, but I couldn't find any relevant information.

2. I am also interested in EPR parameter calculations. In particular, I want to calculate the zero-field splitting tensor of some defect spins in a wide-gap semiconductor. Do you know if I can do this ZFS calculation (without the spin orbit coupling) using the GIPAW code?

Thank you.

Best,

Hosung Seo

_____

Hosung Seo, Ph.D.
Postdoctoral Fellow
The Institute for Molecular Engineering
The University of Chicago, Chicaogo, IL, USA
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20141009/8ab1a2c2/attachment.html>