Thank you so much Mr. Mottioli On 16-Jan-2018 11:02 PM, "Giuseppe Mattioli" <[email protected]> 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 <[email protected]>: > > > 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: <[email protected]> > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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