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://pwscf.org/pipermail/pw_forum/attachments/20141009/8ab1a2c2/attachment.html
