Dear Shyam Khambholja, PLEASE DO NOT REPLY TO A DIGEST MESSAGE: try to keep an informative subject line. > Thank you Prof. Stefano, > how to calculate energy of an isolated > atom ? > > shyam place an atom in a large box and calculate its energy with the same cutoff (wfc and rho) values. pay attention that atoms are often magnetic even if the solid is not and that in order to attain the lowest possible energy rotational symmetry may need to be broken... hence use nspin=2, nosym=.true., starting_wfc=random, tot_magnetization=a few values you think appropriate and chose the lowest energy.
stefano Shyam Khambholja wrote: > Hello all, > scf calculation can give us total energy. but how to calculate > cohesive energy of elements like aluminium from total energy ? thanks in > advance > > > ------------------------------------------------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
