[Pw_forum] How to get the electrical potential of each atom

[Ngoc Linh Nguyen]

wujianchun wrote:
> Dear Linh,
> Thank you very much.
>
> VBM means " valence band maximum". defect study needs to align the VBM 
> between the perfect supercell and defect supercell.
Interesting, thank for explain. Maybe when you draw the local ionic 
potential belong to Oz, you can see a change of the potential curve at 
the defect plane.
> if I put "plot_num =2", How to put the value of /iflag to get the 
> /local ionic potential/ /of each atom/? /
> /There is no iflag value to specify the position of 0-dimension./
> //
You put iflag=3, output_format=3
Then you need run average.x to average from 3D to 1D presentations. The 
input file for average.x run can be referred in PP/average.f90 file.
Anyway, you can refer similarly the input files and the calculation of 
Work-function example, but plot_num =2

Good luck,
Linh



> iflag=
> 0 1D plot of the spherical average
> 1 1D plot
> 2 2D plot
> 3 3D plot
> 4 2D polar plot on a sphere
>
> Many thanks
>
> Regards
> Jianchun
>
>
>
> > Date: Mon, 8 Mar 2010 09:21:46 +0100
> > From: nnlinh at sissa.it
> > To: pw_forum at pwscf.org
> > Subject: Re: [Pw_forum] How to get the electrical potential of each atom
> >
> >
> > > Dear sir,
> > >
> > > How to get the electrical potential of each atom for the VBM
> > > correction of defect study?
> > "VBM" what is it?
> > It is hardly to understand the definition "electrical potential of each
> > atom", do you mean "local ionic potential" ?
> > If yes, you can put "plot_num = 2" in input file of pp.x.
> >
> > Linh.
> >
> > -----------------------------------------------------
> > Nguyen Ngoc Linh, PhD Student
> > c/o: SISSA & CNR-INFM Democritos,
> > via Beirut 2-4, 34014 Trieste (Italy)
> > email: nnlinh at sissa.it
> > phone: +39 04 03787 319
> > skype: ngoclinh84phys
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-- 
-----------------------------------------------------
 Nguyen Ngoc Linh, PhD Student
 c/o:   SISSA & CNR-INFM Democritos,
        via Beirut 2-4, 34014 Trieste (Italy)
 email: nnlinh at sissa.it
 phone: +39 04 03787 319
 skype: ngoclinh84phys
-----------------------------------------------------
"The physics is theoretical but the fun is real"