Hi Riemann,
You may try molecularpdos.x where you can project the selected atomic
wave functions of the full system (corresponding to your graphene) onto
the isolated graphene structure (without substrate).
Rolly
On 08/17/2016 02:05 PM, Riemann Derakhshan wrote:
Dear QE Developer and users
Dear QE Developer and users,
I want to study the substrate effect on graphene, so I've put it on the
hydrogenated substrate and calculate the band structure of the whole of the
system. The whole of the system becomes Insulator.
Now I want to know is it possible to extract just only the graphene
Dear Prof. Paolo,
I see and thanks for the tip J
Regards,
Rolly
From: pw_forum-boun...@pwscf.org [mailto:pw_forum-boun...@pwscf.org] On Behalf
Of Paolo Giannozzi
Sent: Wednesday, August 17, 2016 1:54 PM
To: PWSCF Forum
Subject: Re: [Pw_forum] Total energy of adsorbed molecule in a ful
I don't think so. You just have to compute the energy of an isolated
molecule with the geometry of the absorbed molecule. Paolo
Il 17/ago/2016 07:45 AM, "Rolly Ng" ha scritto:
> Dear Prof. Stefano,
>
>
>
> Thank you. So, is this a special feature of VASP?
>
>
>
> Regards,
>
> Rolly
>
>
>
>
>
> *
Dear Prof. Stefano,
Thank you. So, is this a special feature of VASP?
Regards,
Rolly
From: pw_forum-boun...@pwscf.org [mailto:pw_forum-boun...@pwscf.org] On Behalf
Of Stefano de Gironcoli
Sent: Wednesday, August 17, 2016 12:14 PM
To: PWSCF Forum
Subject: Re: [Pw_forum] Total energ
> On 17 Aug 2016, at 10:40, Rolly Ng wrote:
>
> Dear QE experts,
>
> I read about molecule deformation energy in the following article, I believe
> it was computed with VASP.
>
> DFT studies of the bonding mechanism of 8-hydroxyquinoline and derivatives
> on the (111) aluminum surface.
> D
Dear QE experts,
I read about molecule deformation energy in the following article, I
believe it was computed with VASP.
DFT studies of the bonding mechanism of 8-hydroxyquinoline and
derivatives on the (111) aluminum surface.
DOI:10.1039/C5CP03095A
The molecule deformation energy was defi
Dear Amir,
This question has been asked a couple of times I think. Kindly search the
forum first. For example see link below.
http://qe-forge.org/pipermail/pw_forum/2011-April/094661.html
For such a large change in energy in the last step I am guessing first of
all that your ecutwfc/ecutrho are
Dear Amir,
Please read about Pulay stress. Google should provide ample reading on this
topic.
Best,
Rob
-
Robert B. Wexler
PhD Candidate in Chemistry
University of Pennsylvania, 2018
rwex...@sas.upenn.edu
(215) 801-8741
Dear all,
After doing vc-relax calculations I can see that the total energy decreases
until the last step and it suddenly increases by an order of 5. For example the
total energy at one step before last one is -945.15760751 and at the last step
is -940.59081276. Does anyone know what the reaso
Thank you Dr. Marzari for your reply. I was following a paper on DFT study of
pure silica zeolites and in that paper they mentioned they have used
Vanderbilt-type Ultrasoft pseudopotential. That, I thought theses two terms are
different.
Best,
Amir M. Mofrad
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