Thank you for your quick response. I have performed lowdin charge analysis. Could you please explain elaborately how can I get information about bonding nature (covalent or metallic) from charge calculation?
Sincerely Barnali Bhattacharya Ph.D student Assam University On Tue, Nov 25, 2014 at 7:02 PM, Sanjeev Gupta <[email protected]> wrote: > Hi, > you may perform the charge calculation and look insight. > > thanks > sanjeev > > > On Tue, Nov 25, 2014 at 5:17 AM, Barnali Bhattacharya < > [email protected]> wrote: > >> Dear QE user, >> >> I am doing some calculation with sodium absorbed graphene. I want to see >> whether the Na-C bond is more metallic or more covalent. Using QE how >> can I do it? >> >> Could anybody please guide me? >> >> Sincerely >> >> Barnali Bhattacharya >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > > -- > With Best Regards, > > ------------------------------------ > Dr. Sanjeev Kumar Gupta > Fulbright Post-Doctoral Scholar > Dept. of Physics > Michigan Technological University > 1400 Townsend Drive, Houghton > MI 49931, USA > ------------------------------------ > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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