About Bader charge analysis in Quantum Espresso

Bader charge density analysis

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Bibhas Manna
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Joined: Fri Aug 25, 2017 5:02 am

Re: About Bader charge analysis in Quantum Espresso

Post by Bibhas Manna » Sun Aug 27, 2017 2:10 pm

Dear Graeme,
I am now able to run bader analysis successfully. The problem was with the selection of output file type and grid options.

Could you please tell me about the term 'VACUUM CHARGE' in ACF.dat file and its probable effect in the charge transfer calculations between an adsorbate molecule and graphene surface.

Thank you for your kind help and suggestions.

With regards,
Bibhas Manna

graeme
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Location: University of Texas at Austin
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Re: About Bader charge analysis in Quantum Espresso

Post by graeme » Sun Aug 27, 2017 4:04 pm

By default, cells with a charge density below a specified value (default= 1E-3 e/Ang^3) will be pooled into a vacuum region and not analyzed. To change this behavior, you can use the flag:

-vac < off | auto | vacuum_density >

so for example the "-vac off" option will disable the vacuum region setting and all charge will be partitioned to the atoms.

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