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 <[email protected]> on behalf of Christoph Wolf <[email protected]> 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
_______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
