[QE-developers] Hubbard input not ignoring commented out lines

[Daniel B. Straus]

Hi,

I noticed a bug in the way Hubbard input is read in v7.1 where it is trying to read commented out lines.

This input works fine:
HUBBARD ortho-atomic
    U Eu1-4F 4.6
    U Eu1-5D 9.5
    U Eu2-4F 4.6
    U Eu2-5D 9.5

However, I get an error about incorrect atom names in line 5 of Hubbard when I have other atom names (not present in the ATOMIC_SPECIES input) if I include those and comment them out:

HUBBARD ortho-atomic
    U Eu1-4F 4.6
    U Eu1-5D 9.5
    U Eu2-4F 4.6
    U Eu2-5D 9.5
!    U Eu2-4F 4.6
!    U Eu2-5D 9.5

Daniel


Daniel Straus
Postdoctoral Research Associate
Department of Chemistry
Princeton University
Frick Laboratory A09
Princeton, NJ 08544
dstraus at princeton.edu<mailto:dstraus at princeton.edu>

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