[Wien] issues related to mBJ

[Fabiana Da Pieve]

Dear Wien2k community

I have 3 simple questions about mBJ and one issue (again related to mBJ) on
some files that I would need to plug into my code, once they are printed at
the end of the mBJ calculation. These files are: .vcoul, .r2v, and .clmsum

1) I have nicely done the GGA SCF calculations for my compounds. The
calculation has printed the three files cited above.

2) now, for wien2k_11.1, the steps to do an mBJ calculatiion were:

a) cp $WIENROOT/SRC templates/case.inm vresp case.inm vresp
b) run one more scf-cycle (use run lapw -NI -i 1) to generate the required
case.vresp*
files.
c) “save” the LDA (PBE) calculation
d) edit case.in0 and change the functional to option indxc=28.
e) cp case.in0 case.in0 grr and change indxc in case.in0 grr to 50
f) edit case.inm and change to PRATT mixing.
g) run another scf cycle.

First: my step b) is lasting for a bit too much time. I mean, it is only
one scf cycle...but, I do not know why, it is lasting really too long.
Maybe it is necessary to change the value of the mixing parameter in .vresp
to a lower value (0.2 for example) already at step a), when one copies such
file from SRC_template ?

Second: I guess step g) is NOT simply another single SCF cycle (-i 1), but
more than one. Am I wrong ?

Third: when one is arrived at completing step g, I guess that the files
.vcoul, .r2v and clmsum are printed again, now in the mBJ picture. Right ?

Fourth: if the question to the third answer is yes, then I would like to
know if such files (especially vcoul and r2v) contain ALL the necessary
information related to the potential.

I try to explain myself better. I would like to recycle a real space code
(let's call it code B) which can indeed read some files from wien2k (code
A), and that can do calculations either with multiple scattering in the
muffin tin approximation or with full potential mode (this option is based
on the finite difference method). I have already interfaced this full
potential MS code to another code that calculates resonant excitations
(code C). However, now, I am asking myself if I can really give the vcoul,
r2v and clmsum file to such codes (B and C)  when calculation from A is
mBJ or any other hybrids. I cannot ask to the one who developed long time
ago the code B, and in any case it seem only LDA was used at that time to
be plugged in into such code.  Now, I guess that the files .vcoul and .r2v
(and clmsum) are related to the region INSIDE the spheres, so if I plug
these files into my codes (B and C) I somehow I loose the non-local
contribution outside the spheres, if my calculation with wien2k was done
with mBJ or an hybrid functional.  Am I saying something completely wrong ?
Am I missing something ?

Thank you very much for your attention
Fabiana

VUB, University of Brussels
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