[Pw_forum] Charge analysis in QE

[Giuseppe Mattioli]

Dear Chi-Ta

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

Check whether the refolding of coordinates into your supercell  
possibly made by pw.x or pp.x yielded a different but equivalent set  
of cartesian coordinates.

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

It is in cube files, and no, it does not affect the results of Bader analysis.

HTH

Giuseppe

Quoting "Yang, Chi-Ta" <chita-yang at uiowa.edu>:

> 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
>    CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
>    v. Salaria Km 29,300 - C.P. 10
>    I 00015 - Monterotondo Stazione (RM), Italy
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-- 
********************************************************
- Article premier - Les hommes naissent et demeurent
libres et égaux en droits. Les distinctions sociales
ne peuvent être fondées que sur l'utilité commune
- Article 2 - Le but de toute association politique
est la conservation des droits naturels et
imprescriptibles de l'homme. Ces droits sont la liberté,
la propriété, la sûreté et la résistance à l'oppression.
********************************************************

    Giuseppe Mattioli
    CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
    v. Salaria Km 29,300 - C.P. 10
    I 00015 - Monterotondo Stazione (RM)
    Tel + 39 06 90672836 - Fax +39 06 90672316
    E-mail: <giuseppe.mattioli at ism.cnr.it>
    http://www.ism.cnr.it/en/staff/giuseppe-mattioli/
    ResearcherID: F-6308-2012