October 2020 13:03
> To: Quantum ESPRESSO users Forum
> Subject: Re: [QE-users] Underestimated Adsorption Energy with optB88-vdW
>
> Dear Gabriel,
>
> Good news. I assume ecutwfc (+ecutrho) and k point
> density are also the same (thus having the same amount of
> s
rom: users on behalf of Tamas
> Karpati
> Sent: 12 October 2020 12:53
> To: Quantum ESPRESSO users Forum
> Subject: Re: [QE-users] Underestimated Adsorption Energy with optB88-vdW
>
> Dear Gabriel,
> 1, The same box size everywhere, or not?
> 2, QE reports near the beginning
; Karpati
> Sent: 12 October 2020 12:53
> To: Quantum ESPRESSO users Forum
> Subject: Re: [QE-users] Underestimated Adsorption Energy with optB88-vdW
>
> Dear Gabriel,
> 1, The same box size everywhere, or not?
> 2, QE reports near the beginning of its output a series of 6 or 7 nu
2020 12:53
To: Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Underestimated Adsorption Energy with optB88-vdW
Dear Gabriel,
1, The same box size everywhere, or not?
2, QE reports near the beginning of its output a series of 6 or 7 numbers,
each indicating a term in the functional. Cannot
> From: users on behalf of Tamas
> Karpati
> Sent: 08 October 2020 07:51
> To: Quantum ESPRESSO users Forum
> Subject: Re: [QE-users] Underestimated Adsorption Energy with optB88-vdW
>
> Dear Gabriel,
> By "consistent box" sizes do you mean that you h
thoroughly.
Thank you for your input
Kind regards,
Gabriel
From: users on behalf of Tamas
Karpati
Sent: 08 October 2020 07:51
To: Quantum ESPRESSO users Forum
Subject: Re: [QE-users] Underestimated Adsorption Energy with optB88-vdW
Dear Gabriel,
By "consisten
_
> From: users on behalf of Tamas
> Karpati
> Sent: 07 October 2020 11:57
> To: Quantum ESPRESSO users Forum
> Subject: Re: [QE-users] Underestimated Adsorption Energy with optB88-vdW
>
> Dear Gabriel,
>
> 1/2, are your sims. reproducing *all* of the ref. params? (eg.
Adsorption Energy with optB88-vdW
Dear Gabriel,
1/2, are your sims. reproducing *all* of the ref. params? (eg. are
cell parameters the same?)
any missing params. would contribute by adding an *unknown*
magnitude of error...
2/2, my guess would be that your evaluation of dE_a is wrong due
Dear Gabriel,
1/2, are your sims. reproducing *all* of the ref. params? (eg. are
cell parameters the same?)
any missing params. would contribute by adding an *unknown*
magnitude of error...
2/2, my guess would be that your evaluation of dE_a is wrong due to
*different cell sizes*
Dear Users,
Problem:
I am performing calculations with the optB88-vdW functional to obtain
adsorption energies of small aromatic molecules on metallic surface facets
(Pt(111) and phenol for the cases discussed here). Unfortunately, the
adsorption energies obtained from these calculations are
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