[Pw_forum] Pseudopotential dependent projection when using DFT+U

[Ari Paavo Seitsonen]

Dear Zhongnan,

  You can do it during molecular dynamics using section

CP2K_INPUT / MOTION / CONSTRAINT / COLLECTIVE

and specifying it in

CP2K_INPUT / FORCE_EVAL / SUBSYS / COLVAR

  During geometry optimisation ("GEO_OPT") it is not possible to constraint
a bond exactly, but one can work with RESTRAIN and make the condition be
_almost_ fulfilled.

  The FIXED_ATOMS works only if the bond to be fixed is along one Cartesian
axis and the specific coordinate along the direction of the bond can be
fixed; this is usually not possible, but it depends on your system.

    Greetings from Zurich,

       apsi


2014-05-23 22:59 GMT+02:00 Zhongnan Xu <zhongnanxu at cmu.edu>:

> I have a question on how the contribution of the Hubbard U depends on the
> pseudopotential.  My understanding is that the penalty applied to the total
> energy with DFT+U is dependent on a projection of a basis set. My question
> is whether this basis set is determined by the pseudopotential.
>
> - Zhongnan
>
> --
> Zhongnan Xu, PhD Candidate
> Department of Chemical Engineering
> Carnegie Mellon University
> zhongnanxu at cmu.edu
>
>
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-- 
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  Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
  Institut für Chemie der Universität Zürich
  Tel: +41 44 63 55 44 97  /  Mobile: +41 79 71 90 935
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