[QE-users] Projwfc.x: Mismatch between the requested and available manifolds

[Timrov Iurii]

Thanks Chris! Ok we will have a look at it.


Best,

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 Christoph Wolf <wolf.christoph at qns.science>
Sent: Sunday, June 18, 2023 10:54:27 AM
To: Quantum Espresso users Forum
Subject: Re: [QE-users] Projwfc.x: Mismatch between the requested and available manifolds

Dear Iurii,

Thanks for getting back to me so quickly. I briefly "debugged" and two manifolds don't seem to be a problem when only one atom species is present, e.g.


nat=1
ntyp = 1
...
ATOMIC_SPECIES
C 12.011 C.pbe-n-kjpaw_psl.1.0.0.UPF
Dy  1.008 Dy.GGA-PBE-paw-v1.0.UPF
...
ATOMIC_POSITIONS (angstrom)
Dy            0       0       3
...

HUBBARD ortho-atomic
U Dy-5d 5
U Dy-6s 1

No problem with projwfc.x:

Lowdin Charges:

     Atom #   1: total charge =   9.9929, s =  3.9930, p =  5.9999, d =  0.0000,
                 spin up      =   4.9965, s =  1.9965,
...
     Spilling Parameter:   0.0007

     PROJWFC      :      3.25s CPU      3.71s WALL


   This run was terminated on:  17:39: 5  18Jun2023



Then when using
nat=2, ntyp=2

 ATOMIC_POSITIONS (angstrom)
Dy            0       0       3
C              0      0        0
...

HUBBARD ortho-atomic
U Dy-5d 5
U Dy-6s 1

projwfc.x also works!

Lowdin Charges:

     Atom #   1: total charge =   9.5105, s =  3.3338, p =  5.9973, d =  0.1794,
                 spin up      =   5.0089, s =  1.8779,
                 spin up      =   5.0089, p =  2.9980, pz=  0.9982, px=  0.9999, py=  0.9999,
                 spin up      =   5.0089, d =  0.1330, dz2=  0.0339, dxz=  0.0495, dyz=  0.0495, dx2-y2=  0.0000, dxy=  0.0000,
                 spin down    =   4.5016, s =  1.4559,
                 spin down    =   4.5016, p =  2.9994, pz=  0.9997, px=  0.9998, py=  0.9998,
                 spin down    =   4.5016, d =  0.0463, dz2=  0.0463, dxz=  0.0000, dyz=  0.0000, dx2-y2=  0.0000, dxy=  0.0000,
...
     Spilling Parameter:   0.0041

     PROJWFC      :      3.57s CPU      4.05s WALL


   This run was terminated on:  17:43:40  18Jun2023

BUT (and this might be a bug), if C appears before Dy in the ATOMIC_POSITIONS:

ATOMIC_POSITIONS (angstrom)
C             0       0       0
Dy            0       0       3

pw.x has no problem but projwfc.x does seem to think that I requested the 6s on the C and not the Dy.

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine offset_atom_wfc (1):
     Mismatch between the requested and available manifolds
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%


(tested now also on the last QE from gitlab).

so the "hot fix" seems to be to keep the atom with the two manifolds in the front of the atoms in ATOMIC_POSITIONS. Or, what also seems to work (oddly) swap the order of species in the ATOMIC_SPECIES card (so that they match the appearance of the atom in the position card).

in and outputs are available here: https://drive.google.com/drive/folders/1yzwd5XiGcci_8ZCv9qWVDbuHv7Sopgr9?usp=sharing

HTH!
Chris



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