[QE-users] c_bands: eigenvalues not converged
Otani Minoru
otani at ccs.tsukuba.ac.jp
Thu May 26 05:19:09 CEST 2022
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: otani at ccs.tsukuba.ac.jp
Web: https://www2.ccs.tsukuba.ac.jp/public/otani/
--------------------------------------------------------------------------------------------------------
> On May 25, 2022, at 21:23, Tom Demeyere <T.Demeyere at 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
>
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