Just an observation, I had bad experience with modeling of BiFe03 in QE. Bad convergence for a decent usable grid (for something worth publication. I got usable results for me, to see some trends and behavior, like probing system, but for any good paper, more serious approach is necessary, and I didn't have time to deal with it in that time). Anyway, good luck! J.Pesic
On 2014-09-16 18:34, Serge Nakhmanson wrote: > Roze, > > BiFeO3 is a particularly horrible example for a ferroelectrics > neophyte. > > You should look into better behaved (at least within DFT) materials, > such as PbTiO3 or BaTiO3, first, before you > can approach BiFeO3 with confidence. > > Second, you should elaborate on the "ferroelectric properties" that > you have in mind. I can think of ten different > things related to ferroelectricity: some of these could be probed > with DFT and others could not. > > Finally, you should not forget to include your full affiliation when > you are addressing this forum. > > Sincerely, > > Serge > > On 9/16/14 12:14 PM, Roze Ridi wrote: > >> Dear All, >> I am totally a new user of Q_E code. I tried many examples and now I >> can do some calculations. >> However, I couldnt finst complete set of examples which can guide me >> how to calculate the Ferroelectric properties from QE. >> Can someone guide me and share some related examples. I will be >> happy to do some test calculations on BiFeO3 because I am interested >> in Multiferroics. >> Thank you in Advance. >> pw_forum at pwscf.org [1] > > -- > Serge M. Nakhmanson > Dep-t of Materials Science & Engineering, and Institute of Materials > Science > University of Connecticut > Storrs, CT 06269-3136 > Phone: (860) 486-5252 > http://satori.ims.uconn.edu/ [2] > > > > Links: > ------ > [1] mailto:pw_forum at pwscf.org > [2] http://satori.ims.uconn.edu/ -- Institute of Physics Belgrade Pregrevica 118, 11080 Belgrade, Serbia http://www.ipb.ac.rs/
