[QE-users] Bader Charge

[Laurens Siemons]

Dear Sudha,


After you have done a scf or relax (pw.x) calculation on your structure, you can use pp.x to obtain a .cube file from the .save file. I use plot_num = 17 for this (I use PAW pseudopotentials), iflag = 3 and output_format = 6 to make the .cube file as shown here:

&inputpp
    prefix  = 'adsorption101-4pa-m'
    outdir = '/TMP'
    filplot = 'adsorption101-4pa-m-bader'
    plot_num= 17
/
&plot
    nfile = 1
    iflag = 3
    output_format = 6
    fileout = 'adsorption101-4pa-m.cube'
/


>From this site you can download a simple program to obtain the bader charges out of the .cube file:

http://theory.cm.utexas.edu/henkelman/code/bader/


Best of luck!

Laurens Siemons

Master student, University of Antwerp

[http://theory.cm.utexas.edu/henkelman/code/bader/bader.gif]<http://theory.cm.utexas.edu/henkelman/code/bader/>

Code: Bader Charge Analysis - University of Texas at Austin<http://theory.cm.utexas.edu/henkelman/code/bader/>
theory.cm.utexas.edu
Code: Bader Charge Analysis News. 09/25/17 - Version 1.03 Released Default to -vac off Introduction. Richard Bader, from McMaster University, developed an intuitive way of dividing molecules into atoms.



________________________________
Van: users <users-bounces at lists.quantum-espresso.org> namens Sudha Priyanka <sudhapriyanga24 at gmail.com>
Verzonden: vrijdag 8 juni 2018 11:45
Aan: users at lists.quantum-espresso.org
Onderwerp: [QE-users] Bader Charge

<mailto:users at lists.quantum-espresso.org>
Dear users & experts
   Can we perform Bader charge analysis by using QE? If so, please guide me. I need input format for the same.

With warm regards
Sudha Priyanka G
Assistant Professor,
Lady Doak College,
Madurai, Tamilnadu, India.
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