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://www.democritos.it/pipermail/pw_forum/attachments/20120722/4c75e503/attachment-0001.htm -------------- next part -------------- A non-text attachment was scrubbed... Name: not available Type: image/jpeg Size: 10569 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20120722/4c75e503/attachment-0001.jpeg
