[Pw_forum] what origin of difference in obtained energy from Dmol3 and ESPRESSO?

[ehsan targholi]

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 <Ari.P.Seitsonen at iki.fi>
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 / 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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