mohnish pandey wrote: > Dear users, > I want to calculate the dipole moment of some thin > polar films. Does QE has any module for doing the same? You should read this archives that's related to turning on dipole correction. http://www.democritos.it/pipermail/pw_forum/2009-March/011935.html Then read in http://www.quantum-espresso.org/input-syntax/INPUT_PW.html#id3900364 about the input of "dipfield" and others related. > And if it does have then that dipole moment is per unit volume (volume > of the supercell ) or it is total dipole moment? I am really stuck in > this. Can you define "total dipole moment"?, In my opinion , if you consider a space, you will have dipole moment only in that space.
Hope this help Linh > > Thanks a lot in advance, > > -- > Regards, > MOHNISH, > ----------------------------------------------------------------- > Mohnish Pandey > Y6927262,4th Year dual degree student, > Department of Chemical Engineering, > IIT KANPUR, UP, INDIA > +919235721300 > ----------------------------------------------------------------- > ------------------------------------------------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- ----------------------------------------------------- Nguyen Ngoc Linh, PhD Student c/o: SISSA & CNR-INFM Democritos, via Beirut 2-4, 34014 Trieste (Italy) email: nnlinh at sissa.it phone: +39 04 03787 319 skype: ngoclinh84phys ----------------------------------------------------- "The physics is theoretical but the fun is real"
