Dear Tom, A few days ago, we had almost the same question about the c_bands with ESM calculation. I understand that the diagonalization method affects the number of warning messages. Although it takes time to get a converged result, the "cg" method reduces the number of messages.
I also realized a different SCF convergence behavior in PBC and BC1, even in a neutral charge and unpolarized slab calculation. (Basically, those two calculations are identical. Thus, we can expect that the behavior is the same) I will check more detail about this. I hope the cg method can be your workaround. I think the following posts will help you: https://lists.quantum-espresso.org/pipermail/users/2018-May/040686.html https://lists.quantum-espresso.org/pipermail/users/2020-July/045293.html By the way, I usually use mixing_mode = ‘plain’. Best regards, Minoru -------------------------------------------------------------------------------------------------------- Minoru Otani, Ph.D., Professor Center for Computational Sciences and Faculty of Pure and Applied Sciences, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8577, Japan TEL: +81-29-853-4273 FAX: +81-29-853-6406 E-mail: ot...@ccs.tsukuba.ac.jp Web: https://www2.ccs.tsukuba.ac.jp/public/otani/ -------------------------------------------------------------------------------------------------------- > On May 25, 2022, at 21:23, Tom Demeyere <t.demey...@soton.ac.uk> wrote: > > Dear users, > > I recently changed pseudopotential for my Pt(111) slab calculations (I > changed to the USPP one given by SSSP efficiency). I did a vc-relax to get > the alat for this pseudopotential and built the surface using ASE. > > The calculation converges quite well (~ 30 steps) but at every step, I have > the message: > > c_bands: X eigenvalues not converged > > X is usually between 1 and 4, the warning also appears at the last step of > the self-consistency. After the first geometry step, it still appears but > less frequently. I don’t know if this is a really big issue but I would like > to know why it happens. > > Here is my input (I use ESM-BC1) > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > &CONTROL > calculation = 'relax' > etot_conv_thr = 1.0000000000d-05, forc_conv_thr = 5.0000000000d-04 > tprnfor = .true., tstress = .false. > verbosity = 'high' > / > &SYSTEM > ibrav = 0 > ecutwfc = 60, ecutrho = 480 > nat = 45, ntyp = 1 > occupations = 'smearing', smearing = 'cold', degauss = 0.01 > assume_isolated = "esm", esm_bc = "bc1" > / > &ELECTRONS > conv_thr = 1.00d-8 > mixing_mode = "local-TF", mixing_beta = 0.4 > / > &IONS > ion_dynamics = "bfgs" > / > ATOMIC_SPECIES > Pt 195.084 pt_pbe_v1.4.uspp.F.UPF > ATOMIC_POSITIONS angstrom > Pt -0.28031804 2.02302122 -4.57757447 > Pt 2.52286238 2.02302122 -4.57757447 > Pt 5.32604281 2.02302122 -4.57757447 > Pt 1.12127217 4.45064668 -4.57757447 > Pt 3.92445260 4.45064668 -4.57757447 > Pt 6.72763302 4.45064668 -4.57757447 > Pt 2.52286238 6.87827214 -4.57757447 > Pt 5.32604281 6.87827214 -4.57757447 > Pt 8.12922324 6.87827214 -4.57757447 > Pt -0.28031804 0.40460424 -2.28878724 > Pt 2.52286238 0.40460424 -2.28878724 > Pt 5.32604281 0.40460424 -2.28878724 > Pt 1.12127217 2.83222970 -2.28878724 > Pt 3.92445260 2.83222970 -2.28878724 > Pt 6.72763302 2.83222970 -2.28878724 > Pt 2.52286238 5.25985516 -2.28878724 > Pt 5.32604281 5.25985516 -2.28878724 > Pt 8.12922324 5.25985516 -2.28878724 > Pt 1.12127217 1.21381273 0.00000000 > Pt 3.92445260 1.21381273 0.00000000 > Pt 6.72763302 1.21381273 0.00000000 > Pt 2.52286238 3.64143819 0.00000000 > Pt 5.32604281 3.64143819 0.00000000 > Pt 8.12922324 3.64143819 0.00000000 > Pt 3.92445260 6.06906365 0.00000000 > Pt 6.72763302 6.06906365 0.00000000 > Pt 9.53081345 6.06906365 0.00000000 > Pt -0.28031804 2.02302122 2.28878723 > Pt 2.52286238 2.02302122 2.28878723 > Pt 5.32604281 2.02302122 2.28878723 > Pt 1.12127217 4.45064668 2.28878723 > Pt 3.92445260 4.45064668 2.28878723 > Pt 6.72763302 4.45064668 2.28878723 > Pt 2.52286238 6.87827214 2.28878723 > Pt 5.32604281 6.87827214 2.28878723 > Pt 8.12922324 6.87827214 2.28878723 > Pt -0.28031804 0.40460424 4.57757447 > Pt 2.52286238 0.40460424 4.57757447 > Pt 5.32604281 0.40460424 4.57757447 > Pt 1.12127217 2.83222970 4.57757447 > Pt 3.92445260 2.83222970 4.57757447 > Pt 6.72763302 2.83222970 4.57757447 > Pt 2.52286238 5.25985516 4.57757447 > Pt 5.32604281 5.25985516 4.57757447 > Pt 8.12922324 5.25985516 4.57757447 > K_POINTS automatic > 4 4 1 0 0 0 > CELL_PARAMETERS angstrom > 8.409541279253872 0.000000000000000 0.000000000000000 > 4.204770639626936 7.282876382007739 0.000000000000000 > 0.000000000000000 0.000000000000000 40.000000000000000 > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > ----------------------------------------- > Tom Demeyere MSc > PhD student > Skylaris Research Group > School of Chemistry, University of Southampton > > _______________________________________________ > 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 users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users _______________________________________________ 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 users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
