[Pw_forum] Charge analysis in QE

[Yang, Chi-Ta]

Dear Giuseppe,

Thanks for your replay. I tried bader charge analysis, but have a concern about it. 
I used cartesian coordinates in my pw.x input file. I noticed that the coordinate systems in the output files of pp.x (fileout and.cube ) are different.  

"fileout" shows crystal coordinates   

".cube" shows a new set of cartesian coordinates based on fileout, which is different from my original cartesian coordinates. 

 Is it normal to have a new set of cartesian coordinates? In this case, will it affect bader charge? 

Thanks a lot,
Chi-Ta Yang
University of Iowa

________________________________________
From: pw_forum-bounces at pwscf.org <pw_forum-bounces at pwscf.org> on behalf of Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it>
Sent: Monday, February 8, 2016 9:50 AM
To: pw_forum at pwscf.org
Subject: Re: [Pw_forum] Charge analysis in QE

Dear Chi-Ta Yang

> For the charge analysis in QE, is it fine to use the charge values from the .out files?

No, it is a fast on-the-fly calculation. You can post-process your results a) with projwfc.x to obtain Lowdin charges or b) with pp.x to export the
total charge density as a .cube file and then with an external tool you find here (http://theory.cm.utexas.edu/henkelman/code/bader) to calculate the
Bader charges from the cube files. Better results are obtained by using denser FFT grids than default ones and by using NC or PAW PPs in the case of
the Bader tool.

HTH
Giuseppe

On Monday, February 08, 2016 03:26:32 PM Yang, Chi-Ta wrote:
> Dear All,
>
>
> For the charge analysis in QE, is it fine to use the charge values from the .out files? (below)
>
> If yes, do you recommend to use high K point for a better quality of these values or other recommendations? What kind of charge is this (ex:
> bader...) ?
>
>
>
> Magnetic moment per site:
>      atom:    1    charge:    2.1845    magn:    0.1742    constr:    0.0000
>      atom:    2    charge:    2.1716    magn:    0.1740    constr:    0.0000
>      atom:    3    charge:    2.1820    magn:    0.1742    constr:    0.0000
>      atom:    4    charge:    2.1826    magn:    0.1743    constr:    0.0000
>      atom:    5    charge:    2.1711    magn:    0.1739    constr:    0.0000
>      atom:    6    charge:    2.1841    magn:    0.1741    constr:    0.0000
>      atom:    7    charge:    7.3535    magn:    1.9625    constr:    0.0000
>      atom:    8    charge:    7.3507    magn:    2.0039    constr:    0.0000
>
> Thanks a lot,
> Chi-Ta Yang
> University of Iowa

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   Giuseppe Mattioli
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