[QE-users] How to add Hubbard U manifold labels to a PP?

[Christoph Wolf]

Dear Iurii,

Thank you very much for your fix. I am still facing an issue here, probably
specific to my PPs - I wonder if you can help me out:

These PPs have two "partial waves" per wave function, e.g. two 5d and two
4f waves. It seems that this somehow leads to an issue with the occupations
as follows:

My calculations applies a U on 4f and 5d:
HUBBARD ortho-atomic
U Gd-4f 9.0
U Gd-5d 6.0

The neutral configuration of Gd is 4f7 5d1, and this is reflected in the
scf output:

     STARTING HUBBARD OCCUPATIONS:

     =================== HUBBARD OCCUPATIONS ===================
     ------------------------ ATOM  144 ------------------------
     Tr[ns(144)] (up, down, total) =   7.00000  0.00100  7.00100
     Atomic magnetic moment for atom 144 =   6.99900
     SPIN  1
     eigenvalues:
       1.000  1.000  1.000  1.000  1.000  1.000  1.000
...

     Tr[ns(144)] (up, down, total) =   0.50050  0.50050  1.00100
     Atomic magnetic moment for atom 144 =   0.00000
     SPIN  1
     eigenvalues:
       0.100  0.100  0.100  0.100  0.100

However, after scf convergence:

End of self-consistent calculation

     =================== HUBBARD OCCUPATIONS ===================
     ------------------------ ATOM  144 ------------------------
     Tr[ns(144)] (up, down, total) =   0.17333  0.17427  0.34761
     Atomic magnetic moment for atom 144 =  -0.00094

 Background part
     Tr[ns(144)] (up, down, total) =   0.13969  0.14315  0.28284
     Atomic magnetic moment for atom 144 =  -0.00345

which looks like the 4f shell lost all its electrons.

If I check the lowdin charges from projwfc.x:

     Atom # 144: total charge =  17.7579, s =  2.1425, p =  6.0956, d =
 1.9544, f =  7.5654

(now slight variations between the different schemes of calculating the
charges always happen but this is clearly something else).

Now strangely enough I used the old version of the U+V code and recompiled
with lanthanide background channels set to "5d" and occupation set to "1"
and this problem does not happen - but recompiling it every time is a bit
tedious and the new way in QE 7.1 is very convenient.

Just for completeness, the pseudo has wfcs like this:

 <PP_CHI.7 type="real" size="  1110" l="3" occupation=" 7.0000" columns="3">
 <PP_CHI.8 type="real" size="  1110" l="3" occupation=" 0.0000" columns="3">

(here for the 4f). I don't know exactly why this is built this way (the
paper argued this generally makes them softer and better behaved I
believe), but it seems to me that the new Hubbard code prints the
occupations of CHI.8 and not CHI.7.

Thank you for your assistance with this matter!

Best regards,
Chris

-- 
Group Leader "Theory of Quantum Systems at Surfaces"
IBS Center for Quantum Nanoscience
Seoul, South Korea
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20221009/58eb8498/attachment.html>