do a static calculation and make sure that all the relevant quantities you want to calculate (total energy and, particularly, forces) are well converged. By the way, I do not quite get what a "total energy cutoff" is (whereas it is pretty clear what the "kinetic energy cutoff" is). SB
On Aug 5, 2010, at 8:23 AM, bayo mus wrote: > Dear User, > In the cp run of the examples provided in QE pls i would like to know how to > choose my total energy cut off and kinetic energy cut off for wavefunction > > Thanks > > Musari A.A > Department Of Physics > University Of Agriculture, Abeokuta Nigeria > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum --- Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) La morale est une logique de l'action comme la logique est une morale de la pens?e - Jean Piaget Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100805/cffef970/attachment.htm
