[QE-users] Bader analysis using critic2

[PARISA ALAMDARI]

​Dear 
I am using Quantum ESPRESSO for post-processing and Critic2 for Bader analysis  of a  graphene based structure as follows:



 *  geometry optimization (relax) using pw.x and  paw pesudo potential
 *  all electron density (plot_num=21) using PP.x    : PP21.cube
 * pseudo density (plot_num=0) using PP.x            :PP0.cube

 
and this is the bader.cri file:

        crystal PP0.cube

        load PP21.cube  id rhoae

        load PP0.cube  id rhops

        integrable rhops

        yt


 
this is the bader.cro with an error:  ERROR(external_crystal): No cell geometry specification
  Any advice and suggestions will be greatly appreciated!

Best Regards.
Parisa







Best regards,

Parisa-




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