[Wien] about "c" in TB-mBJ for open structures

[Fabiana Da Pieve]

Dear wien2k developers and users

I am checking the performance of Tran-Blaha mBJ with respect to GW
(non self consistent, for the moment) for some organic crystals (quite
open structures). For some of them the improvement with respect to LDA
(my starting point for G0W0) is good, for some others it is still
pretty good but I would like to have a better result. Prof. Blaha
suggested sometime ago to use the "c" parameter from bulk graphite,
since the scf calculation  of the "c" parameter of TB-mBJ in suh open
structures could have not so much sense.

I am using Wien2k_11.1. Could you please confirm that the procedure I
am going to use (reported here below) is correct ?
(I just want a confirmation of what I read in the manual for this
version at page 50,
or IF THERE IS SOMETHING MORE THAT I SHOULD DO and that I did not
catch from the manual).

I will do a bulk calculation for graphite, then take the graphite.grr
file, copy it into the orgcrystal.grr ; then I will cancel  the
orgcrystal.in0_grr file and then I will run finally the mBJ self
consistent run. The value inside the .grr file (which will be indeed
the one corresponding to bulk graphite) will be read by the scf mBJ
run.

(sorry to ask, but my contract finishes soon and I cannot allow myself
to do stupid errors...)

Thank you very much
Fabiana

VUB, Free University of Brussels