<html><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><br><div><div>Il giorno 31/mag/10, alle ore 17:20, Arles V. Gil Rebaza ha scritto:</div><br class="Apple-interchange-newline"><blockquote type="cite">Hi Paolo.. what about B_field(3) variable in input_parameters.f90 of QE 4.1.1 ..??</blockquote><div><br></div><div>I think it corresponds to an option that was not working anymore, while the corresponding input variable had left there.</div><div><br></div><div>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).</div><div><br></div><div>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.</div><div><br></div><div>HTH</div><div><br></div><div>GS</div><br><blockquote type="cite"><div><br></div><div>Best<br><br><div class="gmail_quote">2010/5/31 Paolo Giannozzi <span dir="ltr"><<a href="mailto:giannozz@democritos.it">giannozz@democritos.it</a>></span><br> <blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;"><div class="im">Arles V. Gil Rebaza wrote:<br> <br> > Hi QE user's, I would like calculate magnetic properties of Fe alloys<br> > with a magnetic field applied... I can do this using QE..??<br> <br> </div>no, and I don't think it is easy<br> <br> P.<br> <font color="#888888">--<br> Paolo Giannozzi, Democritos and University of Udine, Italy<br> _______________________________________________<br> Pw_forum mailing list<br> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br> <a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br> </font></blockquote></div><br><br clear="all"><br>-- <br>###---------> Arles V. <---------###<br> </div> _______________________________________________<br>Pw_forum mailing list<br><a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>http://www.democritos.it/mailman/listinfo/pw_forum<br></blockquote></div><br><div> <span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: medium; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div><span class="Apple-style-span" style="color: rgb(126, 126, 126); font-size: 16px; font-style: italic; "><br class="Apple-interchange-newline">§ Gabriele Sclauzero, EPFL SB ITP CSEA</span></div><div><font class="Apple-style-span" color="#7E7E7E"><i> PH H2 462, Station 3, CH-1015 Lausanne</i></font></div></span> </div><br></body></html>