It looks like CP with LDA+U gets confused when there are atomic wavefunctions

without U with the same l of atomic wavefunctions with a Hubbard U (example:
TiO2 with U on Ti(3d), ok; FeCuO_2 with U on Fe(3d), not ok). Setting Hubbard_l
to -1 for non-Hubbard atomic wavefunctions should do the job. No warranty.
This commit is contained in:
Paolo Giannozzi 2018-01-20 10:12:07 +01:00
parent 5f4bf372b6
commit a1132af040
1 changed files with 2 additions and 0 deletions

View File

@ -84,6 +84,8 @@
Hubbard_l(is) = set_hubbard_l( upf(is)%psd )
Hubbard_lmax = max(Hubbard_lmax,Hubbard_l(is))
write (6,*) ' HUBBARD L FOR TYPE ',atm(is),' IS ', Hubbard_l(is)
else
Hubbard_l(is) = -1
end if
end do
write (6,*) ' MAXIMUM HUBBARD L IS ', Hubbard_lmax