<div>Dear sir,</div>
<div> </div>
<div>I'm very grateful to your help and time.</div>
<div> </div>
<div>Now, my understanding about this issue improved greatly with your help.<br></div>
<div>best wishes,</div>
<div> </div>
<div>vega</div>
<div><br> </div>
<div class="gmail_quote">On Mon, Jan 19, 2009 at 11:57 PM, Axel Kohlmeyer <span dir="ltr"><<a href="mailto:akohlmey@cmm.chem.upenn.edu">akohlmey@cmm.chem.upenn.edu</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">On Mon, 19 Jan 2009, vega lew wrote:<br><br>VL> Dear all,<br>VL><br>VL> in input file description of projwfc.x, it's said that the code could<br>
VL> identify the different contribution of Px, Py and Pz, or D sub orbitals.<br>VL><br>VL> I wonder if there is a literature describe the algorithm and the physical<br>VL> meaning in detail.<br><br>have a look into a text book on linear algebra and look up projections.<br>
<br>pw.x uses a plane wave basis set, projwfc.x projects the wavefunction<br>expressed in the plane wave basis upon the atomic pseudowavefunctions<br>stored in the pseudopotentials (which is not perfect, btw. some part<br>
of the wavefunction will remain unassigned, since you are using an<br>incomplete basis). the physical meaning is that one tries to attribute<br>the contributions from the individual atoms to the individual states.<br><br>
the process is similar to, say, expanding an irrational function<br>through a polynomial and then try to describe the original function<br>through the contributions of the individual "power of x" coefficients.<br>
<br>cheers,<br> axel.<br><br>VL><br>VL> thank you for reading<br>VL><br>VL> vega<br>VL><br><font color="#888888"><br>--<br>=======================================================================<br>Axel Kohlmeyer <a href="mailto:akohlmey@cmm.chem.upenn.edu">akohlmey@cmm.chem.upenn.edu</a> <a href="http://www.cmm.upenn.edu/" target="_blank">http://www.cmm.upenn.edu</a><br>
Center for Molecular Modeling -- University of Pennsylvania<br>Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323<br>tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425<br>=======================================================================<br>
If you make something idiot-proof, the universe creates a better idiot.<br></font></blockquote></div><br><br clear="all"><br>-- <br>==================================================================================<br>Vega Lew ( weijia liu)<br>
PH.D Candidate in Chemical Engineering<br>State Key Laboratory of Materials-oriented Chemical Engineering<br>College of Chemistry and Chemical Engineering<br>Nanjing University of Technology, 210009, Nanjing, Jiangsu, China<br>
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