[Pw_forum] Charge Density

[Giovanni Cantele]

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
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-- 

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

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