comparing apples with oranges it's usually not a great idea. make a sensible comparison and report the result if it still puzzles you. best, stefano
On 07/22/2012 10:55 PM, sylvian wrote: > > 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 > > --------------------------------------------------- > > > > > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120722/bf2a9f32/attachment.htm