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<p>Thanks Chris! Ok we will have a look at it. </p>
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<p>Best,</p>
<p>Iurii</p>
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<font size="3" face="'Times New Roman', Times, serif" color="808080">--<br>
<span style="font-family:Cambria,Georgia,serif">Dr. Iurii TIMROV</span><br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Christoph Wolf <wolf.christoph@qns.science><br>
<b>Sent:</b> Sunday, June 18, 2023 10:54:27 AM<br>
<b>To:</b> Quantum Espresso users Forum<br>
<b>Subject:</b> Re: [QE-users] Projwfc.x: Mismatch between the requested and available manifolds</font>
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<div>Dear Iurii, </div>
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<div>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. </div>
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<div>nat=1</div>
<div>ntyp = 1</div>
<div>...</div>
<div>ATOMIC_SPECIES<br>
C 12.011 C.pbe-n-kjpaw_psl.1.0.0.UPF<br>
Dy 1.008 Dy.GGA-PBE-paw-v1.0.UPF<br>
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<div>...</div>
<div>ATOMIC_POSITIONS (angstrom)<br>
Dy 0 0 3<br>
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<div>...</div>
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<div>HUBBARD ortho-atomic<br>
U Dy-5d 5<br>
U Dy-6s 1<br>
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<div>No problem with projwfc.x:</div>
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<div>Lowdin Charges: <br>
<br>
Atom # 1: total charge = 9.9929, s = 3.9930, p = 5.9999, d = 0.0000, <br>
spin up = 4.9965, s = 1.9965, <br>
...<br>
Spilling Parameter: 0.0007<br>
<br>
PROJWFC : 3.25s CPU 3.71s WALL<br>
<br>
<br>
This run was terminated on: 17:39: 5 18Jun2023 </div>
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<div>Then when using</div>
<div>nat=2, ntyp=2</div>
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<div> ATOMIC_POSITIONS (angstrom)<br>
</div>
<div>Dy 0 0 3<br>
</div>
<div>C 0 0 0 </div>
<div>...</div>
<div><br>
</div>
<div>HUBBARD ortho-atomic<br>
U Dy-5d 5<br>
U Dy-6s 1</div>
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<div>projwfc.x also works!</div>
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<div>Lowdin Charges: <br>
<br>
Atom # 1: total charge = 9.5105, s = 3.3338, p = 5.9973, d = 0.1794, <br>
spin up = 5.0089, s = 1.8779, <br>
spin up = 5.0089, p = 2.9980, pz= 0.9982, px= 0.9999, py= 0.9999,
<br>
spin up = 5.0089, d = 0.1330, dz2= 0.0339, dxz= 0.0495, dyz= 0.0495, dx2-y2= 0.0000, dxy= 0.0000,
<br>
spin down = 4.5016, s = 1.4559, <br>
spin down = 4.5016, p = 2.9994, pz= 0.9997, px= 0.9998, py= 0.9998,
<br>
spin down = 4.5016, d = 0.0463, dz2= 0.0463, dxz= 0.0000, dyz= 0.0000, dx2-y2= 0.0000, dxy= 0.0000,
<br>
...<br>
Spilling Parameter: 0.0041<br>
<br>
PROJWFC : 3.57s CPU 4.05s WALL<br>
<br>
<br>
This run was terminated on: 17:43:40 18Jun2023 <br>
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<div>BUT (and this might be a bug), if C appears before Dy in the ATOMIC_POSITIONS:</div>
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<div>ATOMIC_POSITIONS (angstrom)<br>
C 0 0 0<br>
Dy 0 0 3<br>
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<div>pw.x has no problem but projwfc.x does seem to think that I requested the 6s on the C and not the Dy.</div>
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<div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
Error in routine offset_atom_wfc (1):<br>
Mismatch between the requested and available manifolds<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
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<div>(tested now also on the last QE from gitlab).</div>
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<div>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).</div>
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<div>in and outputs are available here: <a href="https://drive.google.com/drive/folders/1yzwd5XiGcci_8ZCv9qWVDbuHv7Sopgr9?usp=sharing">https://drive.google.com/drive/folders/1yzwd5XiGcci_8ZCv9qWVDbuHv7Sopgr9?usp=sharing</a></div>
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<div>HTH!</div>
<div>Chris </div>
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