[Pw_forum] about U

[Matteo Cococcioni]

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:
> ---------- ת·¢ÓʼþÐÅÏ¢ ----------
> ·¢¼þÈË£º"wangqj1 <wangqj1 at 126.com>"
> ·¢ËÍÈÕÆÚ£º2009-07-22 12:42:56
> ÊÕ¼þÈË£ºpw_forum <pw_forum at pwscf.org>
> Ö÷Ì⣺ 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
>
>
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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
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