if it is a cell with just a few atoms it's strange how much is the energy of the isolated pseudo-atom when running ld1 ?
if something is wrong une possibility is that the pseudo has a ghost... where does the Eu pseudo comes from ? have you tried to make a test for ghost using ld1 ? stefano On 07/01/2012 05:23 PM, David Furman wrote: > Dear users, > > > > I am new to Quantum Espresso and still in the stages of learning. I > calculated the total energy (SCF) of Europium oxide (cubic) at the > experimental > > lattice length and at additional shorter lengths to get the equation of > state of the material. > > > > The energies after each calculation are in the range of -1775 - (-1774) Ry, > which I believe is out of range and indicate probably something is wrong. > > I have checked the unit cell appearance with xcrysden and it looks fine. > > > > I've never met a system with energy low as on the order of minus a few > thousand Rydbergs. (I would expect something between 1-50 Rydbergs) > > > > Has anybody encountered such a problem ? Anyone has a clue ? I'd be happy to > get some help . > > > > Thanks > > > > > > David Furman, Graduate Student | Fritz Haber Research Center for > > Molecular Dynamics, The Hebrew University of Jerusalem | +972-8656-8909 > > > > > > > _______________________________________________ > 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/20120701/7c1dc80f/attachment.htm
