<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=iso-8859-1">
<style type="text/css" style="display:none;"><!-- P {margin-top:0;margin-bottom:0;} --></style>
</head>
<body dir="ltr">
<div id="divtagdefaultwrapper" style="font-size:12pt;color:#000000;background-color:#FFFFFF;font-family:Calibri,Arial,Helvetica,sans-serif;">
<p>The point about the full potential is that the radial part inside the sphere is numerical, you have a net of points going from r=0 to Rmt, so no basis is needed as in the Gaussian program where the radial part is formed by gaussian functions.<br>
</p>
<br>
<br>
<div style="color: rgb(0, 0, 0);">
<hr tabindex="-1" style="display:inline-block; width:98%">
<div>
<div id="divtagdefaultwrapper" style="font-size:12pt; color:#000000; background-color:#FFFFFF; font-family:Calibri,Arial,Helvetica,sans-serif">
<p>Tuan,</p>
<p><span> </span><span> </span>What that equation means is that you have a full basis for your potentials, functions, etc.</p>
<p><span> </span><span> </span>The plane waves outside muffin tin sphere is ok in a region where the potential does not vary too much, but it is hopeless near the atomic nuclei where the potential varies as 1/r, near a nucleus the atomic like functions
work well with this kind of potential, so the problem is to match both functions both in value and in slope at the muffin tin sphere.</p>
<p><span> </span><span> It is like the step function where you have two plane waves with different frequency and you have to match them at the step.</span></p>
<p><span><br>
</span></p>
<p><span><span> </span><span> </span>Saludos</span></p>
<p><span><br>
</span></p>
<p><span><span> </span><span> </span><span> </span><span> </span><span>
</span>Pablo</span><br>
</p>
<br>
<br>
<div style="color:rgb(0,0,0)">
<hr tabindex="-1" style="display:inline-block; width:98%">
<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>De:</b> wien-bounces@zeus.theochem.tuwien.ac.at <wien-bounces@zeus.theochem.tuwien.ac.at> en nombre de Tuan Vu <kesitinhkhongduyen@gmail.com><br>
<b>Enviado:</b> martes, 29 de diciembre de 2015 09:22 p. m.<br>
<b>Para:</b> Wien@zeus.theochem.tuwien.ac.at<br>
<b>Asunto:</b> [Wien] Formula full-potential</font>
<div> </div>
</div>
<div>
<div dir="ltr">Dear Pro. F. Tran
<div><br>
</div>
<div>
<pre style="font-size:14px; white-space:pre-wrap; word-wrap:break-word; margin-top:0px; margin-bottom:0px; color:rgb(0,0,0); line-height:17.8182px"><font face="tahoma, sans-serif">Reason do i need details of the potential:</font></pre>
</div>
<div>
<div>Time is coming for me to protect my PhD dissertation as part of the University-supported project. </div>
<div>One of the key question that I will answer before the dissertation council is that how formula 2.10 in the userguide's.pdf is formed. </div>
<div>The council includes professors from many universities and academies in Russia, so I can't avoid that questions because the reliability </div>
<div>of the calculation package depends on the full-potential, and so does my work. With all of my respect, I hope that you can help me </div>
<div>with this question about the full-potential.</div>
<div><br>
</div>
<div>Rest regards</div>
</div>
<div>PhD. Student Tuan Vu</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</body>
</html>