Dear Sir
I am using Quantum espresso 7.2 version. When I tried TB09 functional, it
showed the error libxc not found. Kindly tell me the steps to install libxc
in 7.2 version and how to do the calculation using TB09 functional.
Thanks and regards
Priyanka
Hello,
I cannot reproduce this with current development version. Any attempt
of using a PBE density as the starting point for a TB09 calculation
ends up with:
Error in routine read_rhog (1):
error reading file ./s.save/ekin-density
This happens if I run scf with PBE and then nscf with
Dear Fabio,
you are right, I forgot to switch to the f03 version the call to the mgga
functional routine.
I do not guarantee anything about the results, but now you can properly set
the c parameter of TB09 as I told in the previous email. At line 24 I have
put zero as default value for c, but with
Dear Fabio,
I added some lines in the attached file 'Modules/xc_mgga_drivers.f90' so
that, by replacing it with the original one, you should be able to set the
c parameter in tb09. You can do it directly into that module by setting the
initial value of cc_param or in any part of the program by
Dear users and developers
After some more attempts to use the TB09 functional, I ended up finding this
previous post:
https://lists.quantum-espresso.org/pipermail/users/2019-April/042619.html , and
after changing v_of_rho.f90, the code is now able to end without any error.
In my attempts, I'm
On Fri, Oct 18, 2019 at 7:01 PM Fabio Costa wrote:
It seems that this functional is a bit tricky to use.
>
most meta-GGA's are
Paolo
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax
Dear Fabrizio
Thank you for your assistance, and sorry for the late reply. I tried to change
the input_dft field to MGGA_X_TB09, as you suggested. Even though the code runs
a bit longer than it does with the TB09 string, it eventually crashes exactly
in the same way.
It seems that this
Dear Fabio,
there has been quite recently a 'more consistent' incorporation of libxc
functionals into the QE code (look at 'develop' branch in GitLab).
In order to use them, as you already did, you have to put their names into
the input_dft string, but it is necessary to write their complete name,
