Dear Matteo,<br><br>i had a look to the NiO example at the link:<br><br><a href="http://www.quantum-espresso.org/wiki/images/f/f4/Handson_ldau.pdf">http://www.quantum-espresso.org/wiki/images/f/f4/Handson_ldau.pdf</a><br><br>
There, one can find the possibility to look at magnetic system with the flag "magn" in the file <a href="http://resp_mat.in">resp_mat.in</a>.<br><br>However resp_mat.f90 has not such variable in the file.<br>do i think it wrong?<br>
<br>thank you.<br><br>Gianluca<br><br><div class="gmail_quote">On Tue, Feb 16, 2010 at 8:13 PM, Matteo Cococcioni <span dir="ltr"><<a href="mailto:matteo@umn.edu">matteo@umn.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
<div class="im">Gianluca Giovannetti wrote:<br>
> Dear Matteo,<br>
><br>
> thank you for the link.<br>
> now it is fine.<br>
> i can calculate U with your scheme. :-)<br>
><br>
> what about J ?<br>
><br>
<br>
</div>Dear Gianluca<br>
<br>
the formal extension of the linear-response machinery to compute U to a<br>
spin-resolved case (using magnetization instead of<br>
occupations) doesn't work to obtain J.<br>
this is at least my experience.<br>
<br>
regards,<br>
<br>
Matteo<br>
<div class="im">> cheers,<br>
><br>
> Gianluca<br>
><br>
> On Mon, Feb 15, 2010 at 2:45 AM, Matteo Cococcioni <<a href="mailto:matteo@umn.edu">matteo@umn.edu</a><br>
</div><div><div></div><div class="h5">> <mailto:<a href="mailto:matteo@umn.edu">matteo@umn.edu</a>>> wrote:<br>
><br>
><br>
> Dear Gianluca,<br>
><br>
> here is the link to a tutorial on how to compute the U:<br>
><br>
> <a href="http://media.quantum-espresso.org/santa_barbara_2009_07/index.php" target="_blank">http://media.quantum-espresso.org/santa_barbara_2009_07/index.php</a><br>
><br>
> This method uses the atomic occupations defined as in the PRB '05<br>
> paper<br>
> you refer to in your email.<br>
><br>
> For sure one could use Wannier functions ainstead of atomic orbitals.<br>
> HoweverI have no direct experience with that<br>
> so I cannot tell you how to do this in practice.<br>
><br>
> regards,<br>
><br>
> Matteo<br>
><br>
> Gianluca Giovannetti wrote:<br>
><br>
> > Dear All,<br>
> ><br>
> > i would like to calculate the U and J for a given material Fe based.<br>
> > I can do LDA+U calculations without problems is such system<br>
> using PW.<br>
> ><br>
> > The paper "Phys. Rev. B 71, 035105 (2005)" well explains how to<br>
> > calculate the parameter U.<br>
> > i have however troubles in setting the input files to do the<br>
> calculations.<br>
> > could some examples be provided?<br>
> ><br>
> > I have also another question.<br>
> ><br>
> > In the current distribution of PW in the directory PP there is a<br>
> file<br>
> > wannier_ham.f90.<br>
> > I believe it is referring to the paper:<br>
> ><br>
> > <a href="http://xxx.lanl.gov/pdf/0801.3500" target="_blank">http://xxx.lanl.gov/pdf/0801.3500</a><br>
> ><br>
> > The subroutines are reading wfs and eigenvalues of a given<br>
> > self-consistent calculation and they calculate the Hamiltonian in<br>
> > Wannier basis set.<br>
> > This gives the possibility to calculate on-site energy of given<br>
> d states.<br>
> > If now we change the occupancy at a given site by the flag<br>
> > Hubbard_alpha() and we recalculate the Hamiltonian in Wannier basis<br>
> > set for such self-consistent calculation, the variation of<br>
> eigenvalues<br>
> > respect to the occupations should give the U and J parameters.<br>
> > Is this correct?<br>
> > Is this the procedure used in the mentioned paper?<br>
> ><br>
> > thank you.<br>
> ><br>
> > cheers,<br>
> ><br>
> > Gianluca<br>
> ><br>
> ><br>
> ------------------------------------------------------------------------<br>
> ><br>
> > _______________________________________________<br>
> > Pw_forum mailing list<br>
</div></div>> > <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a> <mailto:<a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a>><br>
<div class="im">> > <a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
> ><br>
><br>
><br>
> --<br>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
> Matteo Cococcioni<br>
> Department of Chemical Engineering and Materials Science,<br>
> University of Minnesota<br>
> 421 Washington Av. SE<br>
> Minneapolis, MN 55455<br>
> Tel. +1 612 624 9056 Fax +1 612 626 7246<br>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
><br>
> _______________________________________________<br>
> Pw_forum mailing list<br>
</div>> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a> <mailto:<a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a>><br>
<div><div></div><div class="h5">> <a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
><br>
><br>
> ------------------------------------------------------------------------<br>
><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>
><br>
<br>
<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>
</div></div></blockquote></div><br>