Dear Minoru,
Thank you again for the response!
I tried increasing the ecutwfc (with ecutrho accordingly) though I had been
using safe 'converged' values, decreasing conv_thr, adding more vacuum,
nothing worked yet.
If you do not mind I will send you the email (from this (very nice!) paper:
Dear Alex,
I tried to calculate band structure for Al(001) surface calculations included
in the ESM_example directory. For Al001_pbc and Al001_bc1, I obtained converged
results in both ’scf' and ‘bands’ calculations. However, for Al001_bc3_p002
case, I could obtain a converged result in ’scf’
Dear Minoru,
First of all, many thanks for your attention and reply.
Secondly, I was playing around the issue: both NSCF (calculation = 'bands'
or 'nscf') failed at the very 1st k-point ("Error in routine c_bands (1):
too many bands are not converged"). Particularly for my structure
bands/pdos
