[Pw_forum] SOC

[Bhagawan Sahu]

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 
> > 
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>