<div>Thanks, Nicholas, It seems that our goal is to expore the technique</div>
<div>for estimating the Stoner parameter for some specific atom in any </div>
<div>structure, not only for the bulk. Your help is great!</div>
<div> </div>
<div>Yang<br><br></div>
<div class="gmail_quote">2009/7/19 Nicholas E. Singh-Miller <span dir="ltr"><<a href="mailto:nedward@mit.edu">nedward@mit.edu</a>></span><br>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">Hi Yang,<br><br>Never did any Stoner parameter calculations. But just a heads up, if you are using GGA(PBE) the ground state of bulk Pd is found to be magnetic.<br>
<br>A few references to this end are:<br><br>S. S. Alexandre, M. Mattesini, J. M. Soler, and F. Yndurain, Phys. Rev. Lett. 96, 079701 (2006).<br><br>D. A. Stewart, J. Appl. Phys. 101, 09D503 (2007).<br><br>-Nick
<div>
<div></div>
<div class="h5"><br><br><br><br>On Fri, 17 Jul 2009, ΛοΡτ wrote:<br><br>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">Hi, Has anybody used pwscf to estimate the Stoner parameter.<br>I want do this simple test for my system. I start with the Palladium<br>
bulk, using the fixing moment calculation, and then get the difference<br>of the total energy and the single particle energy as a function of the<br>fixed moment, which is supposed to be magnetic energy, 0.25*I*M^2.<br>So, we could get the Stoner parameter. The result I got is quite not<br>
reasonable. I would ask if this way is reasonable?<br><br>Thank you,<br><br><br>Yang<br><br><br></blockquote><br></div></div>*****************************************<br><font color="#888888">Nicholas E. Singh-Miller<br>Prof. Marzari Group (<a href="http://quasiamore.mit.edu/" target="_blank">quasiamore.mit.edu</a>)<br>
Materials Science and Engineering<br>Massachusetts Institute of Technology<br>13-4066<br>(617)324-0372<br>*****************************************</font><br>_______________________________________________<br>Pw_forum mailing list<br>
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<div></div><br>-- <br>University of Nebraska at Lincoln<br>