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

[wujianchun]

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.

 

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.

 

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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