thank you very much ,your answer is so clearly, now I know what to do ! <br><br>
<div><span class="gmail_quote">2007/8/29, Andrea Ferretti <<a href="mailto:ferretti.andrea@unimore.it">ferretti.andrea@unimore.it</a>>:</span>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid"><br>Hi Zhou,<br><br>> I am a newe pwscf user , I want to calcalate the maximally localized<br>> wannier function use pwscf together with Want,
<br>> I have two question .<br><br>(note that, due to technical problems with the web site, want-2.1 is<br>there only since few days ago; consider to update to this version if the<br>case)<br><br>> I want to user molececalr dynamics to simulate different strcure at
<br>> temperature and pressure ,and calcualate<br>> the maximally localized wannier function of the differet structure<br>> and to see it's changs .my system is metal,<br>> I wonder if I can use pwscf and Want to achieve this aims-simulating
<br>> different strcure and calculating maximally localized<br>> wannier function.<br><br>yes, you can; maximally localized Wannier funcitons for metals are<br>computed following the framework of Souza, Marzari and Vanderbilt.
<br><br>> I know If my system is not metal ,then CP method is<br>> encough ,but if I use BODM molecular dynamics,then how<br>> I can calculate the maximally localized wannier function,this is the<br>> first question.
<br><br>whatever method you use to compute the electronic structure of<br>your system, espresso will export dft data in the same way (i.e. with<br>the same format),<br>so you can compute WFs on top of any configuration you have computed...
<br>see below for the technical aspects (input vars, etc)<br><br>> Second question, I have searched the pwsfc maillist for calculating<br>> maximally localized wannier function , the first step is scf calculation
<br>> ,second is nscf calculation, then run want calculation ,I feel puzzle the k<br>> points generation of three procedure ,are these is the same.all along the<br>> standard symmetry lines ?<br><br>WanT needs DFT data (the "electronic structure") on a regular (
i.e.<br>equally spaced) mesh of k-points in the *full* BZ;<br>where full means not reduced by symmetry (the possibility of using kpt<br>symmetrization is under development at the moment, but not yet available<br>for production).
<br><br>a way to do a WF calculation using pwscf is the following:<br><br>* perform a scf calculation (whatever kpt mesh which gives you a<br> converged charge density)<br><br>* perform a nscf calculation providing a regular kpt mesh over the whole
<br> Brillouin zone. Such mesh can be generated<br> with the kgrid.x utility of WanT<br><br>* do not forget to use wf_collect = .TRUE. in the nscf calculation,<br>or to run pw_export.x after the nscf calculation to export dft data
<br><br>note that *all* these calculations aim to sample the full BZ, and<br>therefore there is no reference to any "standard symmetry line"<br><br><br>> Thanks in advance.<br>> **Best regards,<br>> ZhouDaWei
<br>><br><br>hope it helps<br>andrea<br><br>--<br>Andrea Ferretti<br>National Research Center S3, CNR-INFM ( <a href="http://s3.infm.it">http://s3.infm.it</a> )<br>Dip. Fisica, Univ. di Modena e Reggio E. (Italy)<br>Tel: +39 059 2055301; Fax: +39 059 374794; Skype: andrea_ferretti
<br>URL: <a href="http://www.nanoscience.unimo.it">http://www.nanoscience.unimo.it</a><br><br>Please, if possible, don't send me MS Word or PowerPoint attachments<br>Why? See: <a href="http://www.gnu.org/philosophy/no-word-attachments.html">
http://www.gnu.org/philosophy/no-word-attachments.html</a><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">
http://www.democritos.it/mailman/listinfo/pw_forum</a><br></blockquote></div><br><br clear="all"><br>-- <br>ZhouDawei<br>JiLin Universiyt ,ChangChun ,China<br><a href="mailto:zdw2000@gmail.com">zdw2000@gmail.com</a>