[Pw_forum] Unit of charge in pdos.out file

[Ubaid Mohd]

Dear experts,

I am calculating the DOS and PDOS of adsorption of molecules on 2D
structures. I have successfully plotted DOS and PDOS successfully. However,
I want to know the unit of charges given on the atoms in the pdos.output
file.

*For example, in the given output file, unit of charge???*

*Lowdin Charges:

     Atom #   1: total charge =   4.9600, s =  1.1838, p =  2.7495, d
=  1.0267,
     Atom #   2: total charge =   4.9348, s =  1.1853, p =  2.8988, d
=  0.8507,
     Atom #   3: total charge =   4.9548, s =  1.1844, p =  2.7511, d
=  1.0192,
     Atom #   4: total charge =   5.0190, s =  1.1606, p =  2.7508, d
=  1.1076, *


Also, How to find the charge transfer from molecule to the sheet or vice versa?

Thanks in advance for any help.


*Mohammad Ubaid*
*PhD Research Scholar*
*Department of Physics*
*Jamia Millia Islamia University*
*New Delhi - 110025*
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