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
