mirror of https://gitlab.com/QEF/q-e.git
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.
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@ -84,6 +84,8 @@
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Hubbard_l(is) = set_hubbard_l( upf(is)%psd )
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Hubbard_lmax = max(Hubbard_lmax,Hubbard_l(is))
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write (6,*) ' HUBBARD L FOR TYPE ',atm(is),' IS ', Hubbard_l(is)
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else
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Hubbard_l(is) = -1
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end if
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end do
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write (6,*) ' MAXIMUM HUBBARD L IS ', Hubbard_lmax
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