[Pw_forum] Charge Density

[Mohamad Moadeli]

Thank you so much for clear explanations.

Best,

Mohammad

On Mon, Jul 6, 2015 at 12:49 PM, Giovanni Cantele <
giovanni.cantele at spin.cnr.it> wrote:

> the iflag variable, as far as I remember, is needed only to convert what
> is computed as specified in the INPUTPP name list in a format that cam be
> visualised using different graphic tools (such as gunplay, XCrysDen, and so
> on).
>
> If you what to use average.x you only need the file containing the charge
> density or the potential (as computed using INPUTPP), and then use
> average.x.
>
> Giovanni
>
>
> On 04 Jul 2015, at 00:29, Mohamad Moadeli <mohammad.moaddeli at gmail.com>
> wrote:
>
> Dear all,
>
> To show interface dipoles, I am trying to calculate charge density for a
> 2D combined system containing Ag adsorbed on graphene sheet, like what is
> done in a sample attached (rho_tot). The vacuum space is provided along
> the z axis. Is it right to do the following steps?
>
> 1- Running a SCF
>
> 2- Performing a PP calculation:
>     &inputpp
>           plot_num=0,
>     &plot
>           nfile=1
>           filepp(1)='sys.charge'
>           iflag=2,
>           output_format=3,
>           e1(1)=1.0, e1(2)=0.0, e1(3)=0.0,
>           e2(1)=0.0, e2(2)=1.0, e2(3)=0.0,
>           x0(1)=0.0, x0(2)=0.0, x0(3)=0.0,
>           nx=40, ny=40
>           fileout='sys.charge001.dat'
>      /
>
> ========================
>
> What if I set  iflag=3,  and finally run average.x ?
>
> Any help will be greatly appreciated.
>
> Best,
>
> Mohammad,
>
> Shahid Chamran University of Ahvaz
> <rho.PNG>_______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
>
> --
>
> Giovanni Cantele, PhD
> CNR-SPIN
> c/o Dipartimento di Fisica
> Universita' di Napoli "Federico II"
> Complesso Universitario M. S. Angelo - Ed. 6
> Via Cintia, I-80126, Napoli, Italy
> e-mail: giovanni.cantele at spin.cnr.it
> Phone: +39 081 676910
> Skype contact: giocan74
>
> ResearcherID: http://www.researcherid.com/rid/A-1951-2009
> Web page: http://people.na.infn.it/~cantele
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20150706/ed88837f/attachment.html>