[Pw_forum] Fixed spin moment calculation in QE

Yusuf Zuntu yzunt at yahoo.com
Fri Nov 27 14:28:56 CET 2015


Dear QE users,

Please I want to know the input flag to use in doing High spin S = 2 and Low spin S = 1 calculations in QE as defined in this paper http://dx.doi.org/10.1016/j.commatsci.2015.08.010 . Appreciate your kind response.

Yusuf Zuntu
PhD Candidate
USM, Malaysia



More information about the users mailing list