Thank you very much for all the answers and advice.
Best regards,
Marcelo
> On 19 Apr 2017, at 16:43, t...@theochem.tuwien.ac.at wrote:
>
> Yes this is the recommended procedure. Furthermore, it would
> also make sense to consider all properties (DOS, electron density,
> EFG, and ETA) with both
Yes this is the recommended procedure. Furthermore, it would
also make sense to consider all properties (DOS, electron density,
EFG, and ETA) with both PBE and mBJ, and to see which method
is the closest to experiment (if available).
On Wednesday 2017-04-19 17:19, Marcelo Barbosa wrote:
Date: W
Thank you very much for the explanation.
Just one more question…
My goal is to calculate the EFG and ETA at the impurity position and also
calculate the DOS (total and partial) and electron density.
Since the forces cannot be considered when using the mBJ potential, is it a
correct approach to
Hi,
No, you don't need to modify case.inm_vresp since
mixer with case.inm_vresp is used only to sum up
case.vrespval and case.vrespcor to create case.vrespsum
(vresp is a part of the kinetic-energy density).
FT
On Wednesday 2017-04-19 14:02, Marcelo Barbosa wrote:
Date: Wed, 19 Apr 2017 14:02
Dear Prof. Tran,
The file case.vrespsum was ok but the file case.r2v was empty.
Therefore, I checked the file case.in0 and saw that I had the option N2RV
instead of R2V (after running init_mbj_lapw).
Changing this option, everything worked ok.
After several trials, I found out what happened.
I h
5 matches
Mail list logo
