Andrea, In the relativistic PP generation, How the the orbitals, to be pseudozied , are filled in in case of Pt?
I am trying to generate the Bi PP using the example of Pt given with the distribution. for example, in pt.in 7 5D 3 2 4.00 0.00 2.10 2.40 1.50 5D 3 2 0.00 -0.20 2.10 2.40 1.50 5D 3 2 4.00 0.00 2.10 2.40 2.50 5D 3 2 0.00 -0.20 2.10 2.40 2.50 6P 2 1 0.00 -0.00 3.30 3.30 0.50 6P 2 1 0.00 -0.00 3.40 3.40 1.50 6S 1 0 2.00 0.00 2.60 2.60 0.50 6s is local so is placed at the end. four 5d states---> for j=3/2, there are 4 states so max occupation in these states is 4.0 (for up-spin) so down-spin occupation is zero. These counts for first two 5d orbitals (one for up and one for down, j=3/2). for j=5/2 there are 6 states, so maximum occupation in these states is 6.0 but we have 4 remaining electrons so next two 5d states are for j=5/2 (one up and one down j=5/2). What I do not understand is the 6P states. for l=1 we have j=1/2 or 3/2 for j=1/2, we have two states with maximum occupation 2.0 for j=3/2, we have four states with maxmum occupation 4.0 For Bi, there are 3 p-electrons so the p config is 6P 2 1 2.00 -0.00 3.30 3.30 0.50 6P 2 1 0.00 -0.00 3.40 3.40 0.50 6P 2 1 1.00 -0.00 3.30 3.30 1.50 6P 2 1 0.00 -0.00 3.40 3.40 1.50 Is this true? the first two are for j=1/2 and last two are for j=3/2 Also, since pseudotype =3 (ultrasoft), are the entries for rcut(meant for norm conserving PP's) in Pt.in meaningful? I guess they are ignored in the ultrasoft generation. Sahu four 5d states--> why there are four of these? On Thu, 13 Apr 2006, Andrea Dal Corso wrote: > Yes the SO term is only in the pseudo-potential but valence states > interact with a fully relativistic pseudo-potential at each scf cycle. > We make an approximation because we neglect the spin-orbit coupling > outside the core radius where however the effect is expected to be > small. > > Andrea > > > On Wed, 2006-04-12 at 12:43 -0500, Bhagawan Sahu wrote: > > Dear pwscf users, > > > > Is it true that > > > > the bulk spin-orbit coupling (SOC) calculation is done using a > > relativistic > > PP for the atom/ion (RRKJ scheme and Andrea Dal Carso's PRB paper) and the > > SOC effect is not included self-consistently on the valence states during > > the scf cycle? > > > > Sahu > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum >
