Dear Hadi Arefi, Thank you so much for your kind help. I found your reply very helpful.
On 21 February 2014 20:03, Hadi Arefi <hadi.arefi at tyndall.ie> wrote: > Dear Mudit, > > > > I couldn't find a 'charge density difference plot' in supplementary > information but I assume they just calculated the charge density for those > two structures that you mentioned, and subtracted from each other. The > result can be plotted as a distribution of charge in 3D (2D) or you can add > up the values to get a number for different regions [but again I think > total number is still zero]. > > > > Please have a closer look in the pp.x input file [plot_num, nfile, weight > ...] to see how you can do this. Also there are many similar issues from the > past if you search the forum. > > > > Best, > > > > Hadi. > > > > *From:* pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] > *On > Behalf Of *Mudit Dixit > *Sent:* 21 February 2014 13:28 > *To:* PWSCF Forum > *Subject:* Re: [Pw_forum] Charge density with and without the electric > field > > > > 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 > > _______________________________________________ > 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/d84619b1/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/d84619b1/attachment.jpg
