[Pw_forum] add electron, hole to system

[Nicola Marzari]

On 20/08/2015 13:49, ZARA NBSH wrote:
> Dear PWscf users,
>
> I would like to add (or remove) electron to my system
> which is a layered semiconductor (ABA).
>
> Can I force the additional e (or h) to a specific layer or specific atom?
>


Dear Zara,

this would require constrained-DFT or penalty functionals.

Even though these are not really implemented in PWSCF, you can
force occopations on an atom following the instructions at
http://theossrv1.epfl.ch/Main/OxidationStates

Note that such procedure would make sense for an atom with localized 
orbitals -
constraining an electron to a more general state would require you to
build the projectors for that state.

Please *sign* your postings.
Please *sign* your postings.
Please *sign* your postings.

Best,


			nicola


----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL
http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project