[QE-developers] QE 7.1 Hubbard card - Mismatch between the requested and available manifolds

[William Hewett]

Hi QE Developers,

Apologises if this is not the appropriate channel for this message. I am
running the developer version 7-1 and am getting the following error
regarding the new Hubbard input:

Gd pseudopotential contains the orbitals:

     Requested Hubbard manifold from the input: 4F



%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     Error in routine offset_atom_wfc (1):

     Mismatch between the requested and available manifolds


%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%



This is found when applying U to a 4f orbital in the Gd pseudopotential,
this calculation worked fine in the previous version of QE I was running
(6-7). Note that applying U to the N2p orbitals works fine in 7-1.

7-1 input:

...

ATOMIC_SPECIES



 N  14.0067 N.pbe-kjpaw.UPF

 Gd 157.250 Gd.GGA-PBE-paw-v1.0.UPF


ATOMIC_POSITIONS {crystal}


Gd 0.500000000000000 0.500000000000000 0.500000000000000

N  0.000000000000000 0.000000000000000 0.000000000000000


K_POINTS {automatic}

 10 10 10 0 0 0


HUBBARD {atomic}

U Gd-4f 5.0


6-7 input:
...

&SYSTEM

 lda_plus_u=.true.

 lda_plus_u_kind=0

 Hubbard_U(1) = 5

...


ATOMIC_SPECIES



 Gd 157.250 Gd.GGA-PBE-paw-v1.0.UPF

 N  14.0067 N.pbe-kjpaw.UPF

...

I notice that the code prints:

'Gd pseudopotential contains the orbitals:       '

i.e. there are no orbitals in the Gd PP? I'll note that in QE 6-7 the
parameter hubbard_l = 3 is set in set_hubbard_l.f90 I think should be
equivalent to U Gd-4f 5.0 in the new Hubbard input card in 7-1.

The PP I'm using for Gd can be found here:

http://www.mineralscloud.com/resources/repaw/Gd/index.shtml

Perhaps this is just a problem of misunderstanding on my end? Any help is
appreciated.

Kind regards,

Will Hewett
Postdoctoral researcher
Victoria University of Wellington
New Zealand
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