[Pw_forum] Unit of charge in pdos.out file

[Ubaid Mohd]

Thank you so much Mr. Mottioli

On 16-Jan-2018 11:02 PM, "Giuseppe Mattioli" <giuseppe.mattioli at ism.cnr.it>
wrote:

>
> Dear Mohammad
>
> > *For example, in the given output file, unit of charge???*
>
> atomic units, i.e. number of electrons. The *valence* charge density
> is projected on the different l-channels of the pseudopotentials
> according to the Lowdin partition method (which may, or may not
> satisfy your purposes).
>
> > Also, How to find the charge transfer from molecule to the sheet or
> > vice versa?
>
> By calculating the difference between Lowdin charges of the
> interacting system and those of the isolated systems, but this is
> often not so easy in the case of molecule/surface systems because of
> two connected issues:
> 1) the spilling parameter, that is, the charge density which does not
> fit in the Lowdin partition (you find ots value at the end of the
> projwfc.x output).
> 2) the accumulation of diffuse charge between the molecule and the
> surface, which is hard to be assigned to atoms.
>
> You should therefore check that the results are meaningful. You may
> also try to use different partition methods to cross-check the
> results, see for example
>
> http://theory.cm.utexas.edu/henkelman/code/bader/
>
> HTH
> Giuseppe
>
> Quoting Ubaid Mohd <onlymubaid at gmail.com>:
>
> > 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*
>
>
>
> GIUSEPPE MATTIOLI
> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
> Via Salaria Km 29,300 - C.P. 10
> I-00015 - Monterotondo Scalo (RM)
> Mob (*preferred*) +39 373 7305625
> Tel + 39 06 90672342 - Fax +39 06 90672316
> E-mail: <giuseppe.mattioli at ism.cnr.it>
>
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