As any atom-in-solid charge partitioning Lowdin method is somehow arbitrary, and gives only semi-quantitative trends. Variations of just fractions of % are insignificant while variations of several % are more reliable.. just apply common sense and do not over-emphasizes small details. Notice also that due to incompleteness of the atomic-orbital basis-set used in the decomposition the number of electrons in the PDOS does not equals exactly the total number of electrons in the system.
Hope this helps, stefano de Gironcoli - SISSA and DEMOCRITOS siva rama krishna wrote: > Dear users, > > I am working on a surface catalyzed reaction problem in which I have > to analyze the first elementary step of adsorption. > I am performing a projected density of states (PDOS) analysis for a > reactant molecule adsorbing on a metal surface. > Could some one please tell me if the Lowdin charge populations that > arise out of a PDOS analaysis are reliable ? > To what extent can they be used to draw inferences on charge donation > and acceptance patterns between metal substrate and reactant molecule. > > Thanks in advance and Good luck for your work ! > > Best regards, > > Siva Rama Krishna J > Member of Technical staff > Computational Research Laboratories Limited > India > ------------------------------------------------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
