[Pw_forum] total all-electron energy

E.M. pckboy at gmail.com
Sun Dec 20 13:16:52 CET 2009


Greetings

I am trying to compare the total all-electron energy with results from 
other codes,
unfortunately I can do this only for PAW potentials:
    Harris-Foulkes estimate   =     -40.11313279 Ry
     estimated scf accuracy    <          1.8E-10 Ry
     total all-electron energy =      -148.913287 Ry

The only energy reported in the other relaxation examples is in the 
order of the -40 for this example,
how to get the total all-electron energy for any other system?.
Is there a flag to trigger this calculation?

Is the -40 Ry estimate that from the binding energy?

Regards

Eduardo




More information about the users mailing list