[QE-users] DFT + Hubbard error with ccECP pseudopotentials in QE 7.1 and 7.2

[Timrov Iurii]

Dear Anirudh Adavi,


See section "Pseudopotentials" in q-e/Doc/Hubbard_input.pdf.


You need to add labels of the wavefunctions in the pseudopotential file (e.g. label = "3d"). This is needed for the DFT+U code to work by knowing what is the Hubbard manifold. Otherwise, you can try older versions of QE (<7.1) where this is not needed, because the logic is different.


HTH


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: users <users-bounces at lists.quantum-espresso.org> on behalf of Anirudh Adavi <aadavi64 at mit.edu>
Sent: Tuesday, July 25, 2023 11:55:43 PM
To: users at lists.quantum-espresso.org
Subject: [QE-users] DFT + Hubbard error with ccECP pseudopotentials in QE 7.1 and 7.2

Hello,

I am attempting to run some SCF calculations with QE on transition metal oxide systems to generate orbitals for subsequent QMC. As such, I have been using the ccECP and ccECP-soft pseudopotentials from https://pseudopotentiallibrary.org/. However, adding a U correction to either the Mn-3d or O-2p orbitals gives the following error.

     from offset_atom_wfc : error #         1
     Mismatch between the requested and available manifolds

My input is as follows.

…
ATOMIC_SPECIES
   Mn 54.938 Mn.ccECP-soft.upf
   Na 22.99 Na.ccECP.upf
   O  15.999 O.ccECP.upf
ATOMIC_POSITIONS bohr
   Na      -1.78117929       5.36667723       6.05419528
   Na       6.41143191       0.16710178       6.13034248
   Mn      -0.16407059      -0.52879762       2.66509362
   …
K_POINTS automatic
   6 6 5  0 0 0
…
HUBBARD ortho-atomic
U Mn-3d 3.9
U O-2p 6.0

The calculation works well with the ccECP potentials with no Hubbard correction. It also runs with Hubbard corrections when using the ONCV-SR pseudopotentials from D. R. Hamann, but I would prefer to keep the ccECP pseudopotentials for use in QMC. I encountered the same error when using QE 7.2. Any help in correcting my mistakes is greatly appreciated.

I apologize if this is the wrong channel for this question. Please let me know if further information is needed, or if there is a more appropriate place to ask.

Thank you,
Anirudh Adavi
MIT DMSE
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