[Pw_forum] Charge density with and without the electric field

[Hadi Arefi]

Dear Mudit,


>My questions are following:
>1. How apply electric filed in 111 direction.

You simply can redefine your lattice in the way that (111) direction lies along one of the x, y or z direction, then apply the field along that direction.

>2. How ρ(G111,E=X)-ρ(G111,E=0) give a number not an array on FFT grid.

Not quite sure what you mean but obviously the difference going to be an array which you can plot using xcrysden. My understanding is that you did not add external charge by applying electric field and the difference in charge density will rises from charge reorganisation due to external field (if there is any) unless you are interested in the local differences. Then you have the 3D mesh and need to find your points and subtract the values of equivalent points with and without applying field and then summation.

HTH,


Hadi Arefi
PhD student
Electronic theory&modeling group
Tyndall National Institute
University College Cork
Lee Maltings
Dyke Parade
Cork, Ireland
Tel: +353 21 234 6972
Email: hadi.arefi at tyndall.ie<mailto:hadi.arefi at tyndall.ie>
Website: http://www.tyndall.ie<http://www.tyndall.ie/>
[cid:image001.jpg at 01CBEADB.24D1AE90]<http://www.tyndall.ie/>

.


From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On Behalf Of Mudit Dixit
Sent: 20 February 2014 09:11
To: pw_forum at pwscf.org
Subject: [Pw_forum] Charge density with and without the electric field

Dear PW users,
I am trying to calculate charge density difference (i.e. induced charge) in presence of Electric Field(G111 direction) and absence of electric filed.

My questions are following:
1. How apply electric filed in 111 direction.
2. How ρ(G111,E=X)-ρ(G111,E=0) give a number not an array on FFT grid.

Thanks a lot for your help.


Regards,
Mudit



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