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

[Iurii TIMROV]

Dear Will,


> Thank you and the others for all your work, the new Hubbard input is really great.


Thanks! I am happy that you like it! It is supposed to be more user-friendly than the old syntax.


> I'm not sure if ph.x is expected to work with this configuration (i.e. two Us on the same atom)?


Your guess is right, the Phonon code does not support two Hubbard channels for the same atom. So I will add a check in the code so that it stops earlier and smoothly.


> I had tried this in past versions (6.7) using Hubbard_U_back(1) but at the time got a different error.


Also in the older version there was no check. Thanks for reporting this issue!


Greetings,

Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
________________________________
From: developers <developers-bounces at lists.quantum-espresso.org> on behalf of William Hewett <williamholmeshewett1 at gmail.com>
Sent: Friday, April 15, 2022 4:18:54 AM
To: developers at lists.quantum-espresso.org
Subject: Re: [QE-developers] QE 7.1 Hubbard card - Mismatch between the requested and available manifolds

Dear Iurii,

Thank you for your reply, I suspected it might be something like this. I've added the 'label' tag to the PPs and the code now works fine with pw.x. Thank you and the others for all your work, the new Hubbard input is really great.

I tried continuing the calculation using ph.x, this was mostly successful, however, I got the following error, only when attempting a ph.x calculation after applying two Hubbard Us to the same atom.


     N pseudopotential contains the orbitals:  2S 2P

     Requested Hubbard manifold (2nd) from the input: 0S


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

     Error in routine offset_atom_wfc (2):

     Mismatch between the requested and available manifolds

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


This resulted from the pw.x input:


...

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

 N  14.0067 N.pbe-kjpaw.UPF

...


HUBBARD {atomic}

U N-2p 5.0

U N-2s 5.0

To be clear, the error above was from running ph.x after a successful pw.x calculation. The error always referred to Requested Hubbard manifold (2nd) i.e. always the second one listed in the HUBBARD card, and always had the requested n=0 i.e 0S rather than 2S.

I'm not sure if ph.x is expected to work with this configuration (i.e. two Us on the same atom)?

I had tried this in past versions (6.7) using Hubbard_U_back(1) but at the time got a different error.

Thanks again,

Will Hewett
Postdoctoral researcher
Victoria University of Wellington
New Zealand
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