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 ?(G111,E=X)-?(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:[email protected]] 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 ?(G111,E=X)-?(G111,E=0) give a number not an array on FFT grid. Thanks a lot for your help. Regards, Mudit -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140221/7c7790ba/attachment.html -------------- next part -------------- A non-text attachment was scrubbed... Name: image001.jpg Type: image/jpeg Size: 3084 bytes Desc: image001.jpg Url : http://pwscf.org/pipermail/pw_forum/attachments/20140221/7c7790ba/attachment.jpg
