As the PW.html said, just count number of electrons then divide it by 2, then add 20% of that number. -------------------------------------------------- Duy Le PhD Student Department of Physics University of Central Florida.
"Men don't need hand to do things" On Sat, Sep 18, 2010 at 12:33 PM, vicky singh <kirtinandan07 at gmail.com> wrote: > Hi > I am studying a supercell for Ni with 64 atoms. while specifying nbnd how > much i select i am not sure. if i go by document PW.html it says that for > metal it should be nelec/2 + 20 %. then should i take nbnd = 400. also it > says minimum 4 more i.e. should i take nbnd = 330. Thanks in advance. > > with regards > > vicky singh > research student > Bangalore, India > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > >
