I would be interested to use exciting with some meta-GGA functionals from libxc. Is this somehow possible at the moment? Input reference shows only the standard LDA and GGA exchange and correlation functionals + some hybrid GGAs.
currently meta-GG functionals are not available in exciting. The functionals that you can use are those that you find in the input-reference, which are covering LDA, GGA and hybrid functionals.
ute (exciting team)
Thanks for the quick answer…
It is unfortunate, I have some interesting results calculated with TB-mBJ (MGGA_X_TB09 in libxc) in Wien2k and I was hoping I can redo in exciting and get some more advanced optical calculations done (since the optic package of Wien2k is only rudimentary).
What about to calculate groundstate in Wien2k, and convert to exciting format? The userguide says one needs only EFERMI.OUT and STATE.OUT, for optical calculations and since the basis is the same, maybe it would be possible to covert? However looking at the readstate routine (readstate.f90 file) maybe this is not a good idea, due to the complexity of STATE.OUT file :-(
Probably would be easier to recalculate from scratch with something more advanced as GW…