what do you want to chose as reference energy ? Na atom or Na bulk ? if Na atom, pay attention to the spin state
stefano On 14/06/2017 17:50, nipesh dulal wrote: > Hello Everyone, > > For the calculation of adsorption energy of sodium atom in graphene, i am > using the ground state energy of sodium -95.88087129Ry. Is it correct one? > And i have calculated this value removing all cabon atoms in Na adsorbed > graphene iput file. > > With regards > NIpesh Dulal > Kathmandu, Nepal > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
