[Pw_forum] Etot in cp.x vs pw.x

[sylvian]

Hello

 

cp.x is printing an Etot at the end of the run (in my case something like
-47 Ha). Taking its state at the end of the run, i.e. ions positions and
charge density, as an input to pw.x (admittedly with a different
pseudopotential)  I am getting a "total energy" differing by an order of
magnitude (in my case -800 Ry).

 

I guess that these two quantities are supposed to be somehow related, so
what are they representing and why are they so different ? 

 

---------------------------------------------------

Sylvian Kahane 

Nuclear Research Center - Negev

P.O.Box 9001, Beer-Sheva, 84190

Israel

Physics Dept. fax: 972-8656-7878

email:  <mailto:skahane at bgumail.bgu.ac.il> sylviankahane at gmail.com

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