[Pw_forum] charge analysis

[Axel Kohlmeyer]

On Mon, Jul 27, 2015 at 3:17 AM, Jure Varlec <jure.varlec at ki.si> wrote:
> 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.

please note that this procedure is missing the contributions from the
core electrons of the pseudopotentials and thus the results may be off
or completely bogus. this is a particular concern for intercalation
compounds.

axel.


>   - 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.
>>
>
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-- 
Dr. Axel Kohlmeyer  akohlmey at gmail.com  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.