On Mon, Jul 27, 2015 at 3:17 AM, Jure Varlec <[email protected]> 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 <[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. >> > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -- Dr. Axel Kohlmeyer [email protected] http://goo.gl/1wk0 College of Science & Technology, Temple University, Philadelphia PA, USA International Centre for Theoretical Physics, Trieste. Italy. _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
