[Pw_forum] what origin of difference in obtained energy from Dmol3 and ESPRESSO?
Ari P Seitsonen
Ari.P.Seitsonen at iki.fi
Sun Jun 28 12:58:13 CEST 2015
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,
Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / 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
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