As was found out by Prof. Minoru, the problem was in the diagonalization
algorithm: 'cg' (instead of 'david') solved the convergence.
--
Best wishes,
Alex (she/her/hers),
phd candidate in chemical sciences
'I.. a universe of atoms, an atom in the universe' (Richard P. Feynman)
https://cpms.kaust.
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:
https
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’ b
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 we
Dear Alex,
The ESM boundary conditions are one of the boundary conditions of the Poisson
equation. There are no difference between the conventional slab calculation
with PBC and the ESM calculation except for the position of the slab. Thus the
“esm_bc” keyword has nothing to do with NSCF. You m
Dear users and developers of QE,
Is it technically possible to calculate NSCF (calculation = 'bands') for
the case with esm_bc = 'bc1'? I am getting "Error in routine c_bands (1):
too many bands are not converged" at the very 1st k-point.
The goal is to plot band structure for the cases with 'bc2'
