[QE-users] How to find the total energy of a wavefunction

John McFarland jm18ec at my.fsu.edu
Sun Feb 17 18:15:06 CET 2019


Dear all,


I would like to find the total energy of a wavefunction and charge density that were produced without using SCF.  Is there a series of subroutines I could use to achieve this?


Best regards,

John McFarland
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20190217/1150694d/attachment.html>


More information about the users mailing list