Thank you so much for clear explanations. Best,
Mohammad On Mon, Jul 6, 2015 at 12:49 PM, Giovanni Cantele < [email protected]> 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 <[email protected]> > 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 > [email protected] > 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: [email protected] > 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 > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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