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 <[email protected]> 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.
>
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