[QE-users] Magnetic Susceptibility from NMR.out (hamed asadi)
Marcelo Albuquerque
marcelofilho at id.uff.br
Wed Sep 23 03:03:27 CEST 2020
Dear Hamed,
The calculation of the susceptibility is intrinsically related to the
chemical shift. Please, check these papers (below), and the GIPAW
documentation.
Mauri, F., Pfrommer, B. G., & Louie, S. G. (1996). Ab initio theory of NMR
chemical shifts in solids and liquids. *Physical review letters*, *77*(26),
5300.
Mauri, F., & Louie, S. G. (1996). Magnetic susceptibility of insulators
from first principles. *Physical review letters*, *76*(22), 4246.
I hope you figure it useful.
Best wishes.
* Marcelo Albuquerque*
* Ph.D. Student*
* Physics Institute*
*Universidade Federal Fluminense (UFF)*
* Niterói/RJ - Brazil*
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20200922/9bb2b601/attachment.html>
More information about the users
mailing list