[Pw_forum] how to calculate U parameter

[Matteo Cococcioni]

Dear Virginie,

this is not possible at the moment, but there are plans to add this
extension to the code. Hopefully it will be available in the near future.

Best regards,

Matteo



On Fri, Jan 9, 2015 at 10:17 AM, TRINITE Virginie <
virginie.trinite at thalesgroup.com> wrote:

>  Dear All
>
>
>
> I have a related question, coming from elements with semicore states :
>
> Is it possible to have more that one orbital by atoms corrected by the U?
>
> I was thinking that maybe for 3d and 4d elements, it will be meaningful to
> correct not only the d part but also the semicore states that are very
> localized.
>
>
>
> Best Regards
>
>
>
> Dr Virginie Trinite
>
> ---------------------------------------
>
> Modeling Infra-Red Lasers and Detectors
>
> III-V Lab THALES Research&  Technology, France
>
>
>
> Campus Polytechnique
>
> 1, avenue Augustin Fresnel 91767 Palaiseau cedex France
>
>
>
> *De :* pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] *De
> la part de* Matteo Cococcioni
> *Envoyé :* vendredi 9 janvier 2015 00:06
> *À :* PWSCF Forum
> *Objet :* Re: [Pw_forum] how to calculate U parameter
>
>
>
>
>
> Dear Swati,
>
> one possibility is to compute U from linear response as we proposed some
> year ago in PRB 71 35105 (2005). You can also find a tutorial on this on
> the webpage:
> http://media.quantum-espresso.org/santa_barbara_2009_07/.
>
> As for Se do you really need to use U on it? if so, you have to update the
> routines set_hubbard_l.f90 and tabd.f90 in order to tell the code what
> orbital shoudl be corrected by U and how many electrons it should put on
> them at the beginning of calculation. These routines are contained inside
> the flib and PW/src/ directories of the code which you then need to
> recompile.
>
> Best regards,
>
> Matteo
>
>
>
> On Thu, Jan 8, 2015 at 6:42 PM, Swati Khatta <swati.khatta at gmail.com>
> wrote:
>
> Dear all,
>
> I would like to do calculations with  DFT+U of ZnSe material using Quantum
> esspresso. As per I know there is different U for each distinct type of
> hubbard atom.And typical value of U is rarely larger than 7-8 eV and in
> most case it lies between 0<U<5. but how do we know that which value of U
> satisfied for Zn  atom .Is there we do any type of convergence  to
> calculate U parameter.
>
> And in case we include U parameter for Se the error has ocurred '
> pseduopotential is not inserted yet'. So is it sufficient to not include U
> parameter for Se to do DFT+U calculations for ZnSe.
>
> Regards
>
> swati khatta
>
> panjab University
>
> chandigarh
>
>
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