[Q-e-developers] on the calculation of Hubbard U values

[Paolo Giannozzi]

I also think that a better solution would be providing parameters of
Hubbard U from input. Something like a "Hubbard_U" card with
Mn(3d)=4.0
O(2p)=5.0
...

Paolo

On Thu, Oct 12, 2017 at 1:50 PM, Timrov Iurii <iurii.timrov at epfl.ch> wrote:

> Dear Jose,
>
>
> Thanks for the remark, we will keep this in mind when working on the
> porting of the DFpT code to compute U to the official release of QE.
> Perhaps it would be useful to introduce input variables which allow user
> to specify which atomic manifold to associate with the Hubbard correction.
>
>
> Best regards,
>
> Iurii
>
>
> --
> Dr. Iurii Timrov
> Postdoctoral Researcher
> Swiss Federal Institute of Technology Lausanne (EPFL)
> Laboratory of Theory and Simulation of Materials (THEOS)
> CH-1015 Lausanne, Switzerland
> +41 21 69 34 881
> http://people.epfl.ch/265334
> ------------------------------
> *From:* q-e-developers-bounces at qe-forge.org <q-e-developers-bounces at qe-
> forge.org> on behalf of José C. Conesa <jcconesa at icp.csic.es>
> *Sent:* Thursday, October 12, 2017 1:29 PM
> *To:* q-e-developers at qe-forge.org
> *Subject:* [Q-e-developers] on the calculation of Hubbard U values
>
>
> Dear QE developers,
>
> I have seen in the last Psi-K highlight about the advances in the QE code
> that version 6.2 (now at a release candidate status) will allow computing
> ab initio U values for the DFT+U scheme using DFpT, so that supercells
> would not be needed and the process would be much easier. Then, if one
> wants to find U values considering the response not only for a specific
> element but for all of them present in the material, i.e. computing the
> complete (inverse) susceptibility matrices, it is necessary that Hubbard
> parameters be considered for all elements in the material. But in its
> present version, the code in files Modules/set_hubbard_l.f90 Modules/set_hubbard_n.f90
> and PW/src/tabd.f90 only allows using Hubbard parameters for part of the
> elements in the periodic table.
>
> For this reason I wish to make you a request: please include in those
> files, in the final qe-6.2 version, all elements in the periodic table
> (well, you may omit noble gases) so that each user does not need to modify
> those files, and compile the executables again, every time that (s)he has
> to consider a new element in the material for which U values should be
> computed. This should not be difficult to do. I am aware that in some cases
> it may be not clear which atomic subshell should be affected by the Hubbard
> correction; for example, La might need to do it for d or f orbitals
> depending on the compound, and In or Zn might be in a similar problem for p
> and d orbitals. This could be solved just by adding a word of caution in
> the manual.
>
> Hoping that this modification may be made,
>
> Best wishes,
>
> --
> José C. Conesa
> Instituto de Catálisis y Petroleoquímica, CSIC
> Marie Curie 2, Cantoblanco
> 28049 Madrid, Spain
> Tel. (+34)915854766 <+34%20915%2085%2047%2066>
>
>
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>
>


-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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