Prof. Blaha thanks for answering. I did not contextualize this here but I
had already calculated the "outputs" for EFG analysis (x lapw2 [-qtl,
-efg]).
Em sex, 18 de out de 2019 às 07:49, Wanderson Lobato Ferreira <
wlferre...@usp.br> escreveu:
> I understand. Many thanks for the suggestions!!!
I would do it with the EFG analysis. (set EFG switch in lapw2).
You need this anyway, because only with this you can get out the p and d
contributions to the EFG.
From the partial charges (:QTL line in scf2) you get the occupations of
the corresponding orbitals and can calculate the "asymmetry
I understand. Many thanks for the suggestions!!!
How lapwdm can only be used in a spin-polarized calculation, i think it is
possible to "cheat" and copy the non-spinpolarized files to the
spin-polarized ones or to constrain the moment to zero (run_c_lapw)...
Em sex, 18 de out de 2019 às 07:05,
You might have a look at the LAPWDM section in the usersguide: RINDEX=2 and
LSINDEX=1 gives the 1/r3 average. By restricting the energy window in case.in2
to ranges where one specific orbital is dominant, you might get something that
comes close to the quantities you want.
A more systematic
hello steffan! I appreciate your contact.
I would like to get the expected value of <1 / r³> corresponding to the
valence states that contributes significantly to Vzz, in this case V_ {zz}
^ {p} and V_ {zz} ^ {d}
Em sex, 18 de out de 2019 às 05:19, Wanderson Lobato Ferreira <
wlferre...@usp.br>
Dear Peter Blaha and Gavin Abo,
Thank you very much for your help.
With your suggestions and modifications, now the code is writing the all
the values in the case.outputirup and case.outputirdn files.
Once again thank you very much for the support.
Thanking you.
On Thu, Oct 17, 2019 at 12:48
This is done by default, and you readily get the principle component under the
:EFG label.
Stefaan
From: Wien On Behalf Of Wanderson
Lobato Ferreira
Sent: Friday, October 18, 2019 10:19 AM
To: wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] Main contributions to the Vzz
Hello everyone. I am
Hello everyone. I am investigating electric hyperfine interactions and
performing non-spinpolarized calculations.
In the PAS of the efg, what would be the calculation protocol for
estimating the expected value of <1 / r ^ 3> to determine the valence part
of the main component Vzz ?
8 matches
Mail list logo
