[Pw_forum] charge analysis

[Jure Varlec]

Dear Raj kamal,

In order to calculate Bader charges, you need to do three steps:

  - Do an scf calculation using pw.x.
  - Use pp.x to extract the charge density and put it into a CUBE file.
    Use the same prefix and outdir as for pw.x and use iflag = 3 and
    output_format = 6 to generate the CUBE file.
  - Use the program linked below to compute Bader or Vornoi charges.

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

Regards,

Jure Varlec
National Institute of Chemistry
Ljubljana


On Sat, 25 Jul 2015 06:18:51 +0530
Raj kamal <rajkamalloyola at gmail.com> wrote:

> dear QE experts,
>                          i need to calculate badar charge or charge
> analysis calculation for my lithium intercalated graphene system .i
> tried lot to learn about this i couldnt much info .kindly please
> anyone send me clear description of input and output of any system of
> charge analysis.thanks in advance.
>