Il giorno 31/mag/10, alle ore 17:20, Arles V. Gil Rebaza ha scritto: > Hi Paolo.. what about B_field(3) variable in input_parameters.f90 > of QE 4.1.1 ..??
I think it corresponds to an option that was not working anymore, while the corresponding input variable had left there. I agree with Paolo that what you have in mind is not easily achievable and requires a theory beyond standard DFT (I think Vignale and Rasolt did something in that direction, and probably also other people: you may want to check what's in the literature before trying such kind of calculation). You you may do with the present QE implementation is to constrain the total magnetization of the system (to a value not necessarily corresponding to the ground state) and compute the total energy as a function of that. It still may give useful hints on the properties of your material. HTH GS > > Best > > 2010/5/31 Paolo Giannozzi <giannozz at democritos.it> > Arles V. Gil Rebaza wrote: > > > Hi QE user's, I would like calculate magnetic properties of Fe > alloys > > with a magnetic field applied... I can do this using QE..?? > > no, and I don't think it is easy > > P. > -- > Paolo Giannozzi, Democritos and University of Udine, Italy > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > > > -- > ###---------> Arles V. <---------### > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum ? Gabriele Sclauzero, EPFL SB ITP CSEA PH H2 462, Station 3, CH-1015 Lausanne -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100601/0e8f2be0/attachment.htm -------------- next part -------------- A non-text attachment was scrubbed... Name: smime.p7s Type: application/pkcs7-signature Size: 1753 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20100601/0e8f2be0/attachment.bin
