BHS (Bachelet-Hamann-Schlueter) may be hard, but the two, S and As, that
appear in the list, aren't. H and C are also not especially hard. Flourine
is by far the hardest, because 1) 2p states of F are notoriously hard, and
2) HGH (Hartwigsen-Goedecker-Hutter) pseudopotentials are typically hard.
An
Dear Stephan
If I remember well, the BHS pseudopotentials used to be very hard, even if at
320 Ry you might almost converge all-electron calculations! However, in
my opinion, you might try with a small system (e.g., CH4, AsH3 or SF6 with your
PPs) to see when the TDDFT or GW results obtained wi
Hi,
I have the problem that I want to simulate an organic conductor.
I'm looking for convergence of the total energy with respect to the ecutwfc.
In the end I want to do optical investigations with the yambo program.
As a criterion for convergence I decided to choose a total energy difference o
