thanks a lot for your proper answer. my notion of your answer is that if i change the all-electron trearment to pseudo potential treatment in Dmol3, it give the same energy with ESPRESSO. is it true?
best regards On Sun, Jun 28, 2015 at 3:28 PM, Ari P Seitsonen <[email protected]> wrote: > > Dear Ehsan targholi, > > Keyword here is "pseudo potential" (QE), versus (probably) all-electron > calculation in Dmol3. In practise one is almost always interested in energy > differences between different systems but the same approach, and thus total > energies never appear there. > > Greetings from Montrouge, > > apsi > > > -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- > Ari Paavo Seitsonen / [email protected] / http://www.iki.fi/~apsi/ > Ecole Normale Supérieure (ENS), Département de Chimie, Paris > Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935 > > > > On Sun, 28 Jun 2015, ehsan targholi wrote: > > hi to every one >> Dear all >> i have a serious problem. when i performed the attached input calculation >> with ESPRESSO, i gave the total energy equal to -71.43856899 Ry that is >> very >> different with output of Dmol3 software that gave the total energy equal >> to >> -210.165297Ha ( -420.330 594 Rydberg [Ry]). >> the same calculation input has been used for both software. >> I am quite confused. >> >> >> best regard >> Ehsan targholi >> > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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