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

[wujianchun]

 Dear Linh,

Thank you very much.

I'll try it!

regards

Jianchun

 
> Date: Mon, 8 Mar 2010 11:31:56 +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
> 
> 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
> > > -----------------------------------------------------
> > > "The physics is theoretical but the fun is real"
> > >
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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"
> 
> 
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