[Pw_forum] how to conver to unit of eV/atom in supercell?

Wong Kelvin wongkc81 at gmail.com
Wed Feb 3 16:59:48 CET 2010


Dear all

when i calculate a single atomc Cu primitive cell, the energy is ~ -87 Ry.
How to convert it to the eV/atom which normally is around -3.7 eV?

Thanks
Wong
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20100203/3d6d43e5/attachment.html>


More information about the users mailing list