[gpaw-users] PW91 functional

jensj at fysik.dtu.dk jensj at fysik.dtu.dk
Fri Apr 23 08:06:20 CEST 2010


> Funny, when I try that I only get a difference of 0.65 eV

The atomic program uses Hartree units, so that should be 0.65 Hartree - I
hope.

JJ




More information about the gpaw-users mailing list