All right, I am going to do that. Thank you. Pascal
> Le 7 mars 2021 à 22:16, Peter Blaha <[email protected]> a écrit : > > Forget kram at the moment. > Check case.joint if this file looks ok. It contains the unbroadened imag > epsilon (eps2). > It should be zero up to the band gap, but increase afterwards. > > Check the band ranges in case.scf2 > You will see how far it reaches in energy above EF. > > PS: Hybrid DFT calculations: > > Since hybrid DFT is expensive, it is VERY important to check convergence of > various parameters, starting with SMALL parameters. > > Eg. a scf calculation with 12x12x12 full k-mesh is almost certainly an > overkill. If this is a semiconductor, I'd start with 4x4x4 and later check > it. > > There is a good reason that we offer the "reduced k-mesh" It saves a lot of > time. Maybe for beginning a 2x2x2 mesh is fine as a start. > > Number of bands: As L. Marks said: maybe the technical minimum NB+1 is > missleading in the UG. This is certainly not converged. I would add start > with adding 2-3 bands/atom in the unit cell. If you have 9 atoms/cell, add > 20-30 bands at the beginning. ( This depends a lot on the type of atom. You > should always add all empty orbitals of an atom (all d-orbitals of a TM atom, > or all p for C or Si, P, S ....) > > Once you have a result for optics, increase (double) these parameters and > check how much the optics has changed. >
smime.p7s
Description: S/MIME cryptographic signature
_______________________________________________ Wien mailing list [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html
