Dear Hadi Arefi, ??Thanks for the quick response. In the second point I meant that in the paper" http://www.nature.com/nature/journal/v488/n7413/full/nature11340.html"; authors have calculated induced charge as ? ?(G111,E=X)-?(G111,E=0).They have also shown the charge density difference plot in supporting information. I am unable to understand how they have obtained the induced charge as a number.
?Thank you so much for your help. Regards, Mudit Dixit? On 21 February 2014 18:27, Hadi Arefi <hadi.arefi at tyndall.ie> wrote: > 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 <hadi.arefi at tyndall.ie>* > > Website: http://www.tyndall.ie > > [image: 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 ?(G111,E=X)-?(G111,E=0) give a number not an array on FFT grid. > > > > Thanks a lot for your help. > > > > > > Regards, > > Mudit > > > > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140221/ca53c769/attachment.html -------------- next part -------------- A non-text attachment was scrubbed... Name: image001.jpg Type: image/jpeg Size: 3084 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140221/ca53c769/attachment.jpg
