orum-boun...@pwscf.org [pw_forum-boun...@pwscf.org] on behalf of
Robert Wexler [rwex...@sas.upenn.edu]
Sent: Wednesday, August 31, 2016 4:41 PM
To: PWSCF Forum
Subject: [Pw_forum] Total energy of solvated molecules
Dear QE users,
I just worked example 1 in espresso-5.3.0/Environ/examples/ and obt
Dear QE users,
I just worked example 1 in espresso-5.3.0/Environ/examples/ and obtained
the following result for a water molecule in water solvent:
!total energy = -34.06234148 Ry
Harris-Foulkes estimate = -33.95165940 Ry
estimated scf accuracy< 6
