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

sylvian sylviankahane at gmail.com
Sun Jul 22 22:55:15 CEST 2012



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

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

 

 

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20120722/4c75e503/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: image001.jpg
Type: image/jpeg
Size: 10569 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20120722/4c75e503/attachment.jpg>


More information about the users mailing list