Dear Q. J. Wang on the wiki web page of quantum-espresso you should be able to find a tutorial on how to do this. the latest version of necessary scripts and codes to construct the response matrices can be found in
http://www.quantum-espresso.org/wiki/index.php/QESB09#First_week the instructions you find in there should be sufficient for you to understand how to use the files. regards, Matteo wangqj1 wrote: > ---------- ???????????? ---------- > ????????"wangqj1 <wangqj1 at 126.com>" > ??????????2009-07-22 12:42:56 > ????????pw_forum <pw_forum at pwscf.org> > ?????? about U > > Dear pwscf users > I want to compute the value of U,in the paper PRB 71, 035105 > (2005),the Eq.(18),(19),but I don't know how to construct the response > matrices. matrices \chi and \chi_0,I want to construct the matrices > manually instead of programe pack like the example. And how do I > extract the the date from the out file of unperturbed self-consistent > calculation and the files of perturbed calculations(like pert-0.1.out > ,pert-0.2.out and so on ) to construct the matrices of \chi and \chi_0 > as in Eq.(18) ? > Beat regards > Q J Wang > XiangTan University > > > ????YEAH.NET?????????????????????????? <http://www.yeah.net/?from=footer> > > ??????????????????????,www.yeah.net <http://www.yeah.net/?from=footer> > ------------------------------------------------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Matteo Cococcioni Department of Chemical Engineering and Materials Science, University of Minnesota 421 Washington Av. SE Minneapolis, MN 55455 Tel. +1 612 624 9056 Fax +1 612 626 7246 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
