Andrea and paolo, thanx
I missed the point that spin-polarized pseudo's can not be generated in this scheme So the confusion about spin-up and down-states. Is there a way to take in to account the semi-core states in the pseudo-valence set? Sahu On Tue, 16 May 2006, Andrea Dal Corso wrote: > On Mon, 2006-05-15 at 14:54 -0500, Bhagawan Sahu wrote: > > 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). > > There are not up or down states. The states are eigenfunctions of J^2 > and J_z (total angular momentum). They are not eigenfunctions of the > spin operator. When j=3/2, j_z can be -3/2, -1/2, 1/2, -3/2 so there are > four states that can contain a maximum of 4 electrons. The other 4 > electrons go in j=5/2 states. > > > > > 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 > > > > I think here the configuration is OK. However in US there are two states > for each channel (these are not spin-up and spin-down but two different > energies). Here you set all energies to 0.00 (that means: take the > eigenvalue) and this is not correct. The second energy should be > different from zero: > > 6P 2 1 2.00 -0.00 3.30 3.30 0.50 > 6P 2 1 0.00 Energy 3.40 3.40 0.50 > 6P 2 1 1.00 -0.00 3.30 3.30 1.50 > 6P 2 1 0.00 Energy 3.40 3.40 1.50 > > Which energy I do not know. It depends on the atom and is a matter of > cooking. Often an energy slightly higher than the eigenvalue works. In > other cases you need to look at the logarithmic derivative to guess a > reasonable value. > > > > 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. > > > > They are not ignored. The ultrasoft pseudization is done starting from > the norm conserving wavefunctions. > > > > Sahu > > > > > > four 5d states--> why there are four of these? > > > > > > two values of j and two energies for each j. > > > > > > 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 > > > > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum >
