<html>
<head>
<meta content="text/html; charset=UTF-8" http-equiv="Content-Type">
</head>
<body bgcolor="#FFFFFF" text="#000000">
<p>Dear 荣 (?)</p>
<p>first, please let you remind me of the Posting Guidelines:</p>
<p><a class="moz-txt-link-freetext" href="http://www.quantum-espresso.org/forum/#1.0">http://www.quantum-espresso.org/forum/#1.0</a></p>
<p>Especially the point "Sign your post with your name and
affiliation"</p>
<p>Concerning the pseudopotential generation:</p>
<p>I don't know if this is properly included in the atomic code, but
I know<br>
that you need to be careful if you want to create a norm
conserving<br>
pseudo with semi-core states. More can be found in this paper:<br>
<br>
<a class="moz-txt-link-freetext" href="http://journals.aps.org/prb/abstract/10.1103/PhysRevB.68.155111">http://journals.aps.org/prb/abstract/10.1103/PhysRevB.68.155111</a><br>
<br>
This method is implemented in the Atomic Pseudopotentials Engine:<br>
<br>
<a class="moz-txt-link-freetext" href="http://www.tddft.org/programs/APE/">http://www.tddft.org/programs/APE/</a><br>
<br>
I found it pretty straightforward to use the code and create
pseudos.<br>
Unfortunately, I don't have time at the moment to help you with an<br>
input file.<br>
<br>
Kind regards</p>
<p>Thomas</p>
<br>
<div class="moz-cite-prefix">On 11/09/2016 07:34 AM, 荣 wrote:<br>
</div>
<blockquote cite="mid:tencent_23918B7E6FEE59D644C120E1@qq.com"
type="cite">
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
<div>Dear all <span style="color: rgb(67, 67, 67); font-family:
Tahoma, Arial, 宋体, 'Malgun Gothic'; font-size: 12px;
font-weight: bold; line-height: 19.1875px; widows: auto;
background-color: rgb(242, 242, 242);">PseudoPotential</span></div>
<div> I want to generate a Si (1s2 2s2 2p6 3s2 3p6)
norm-conserving pseudopotential with valence state 2s2 2p6 3s2
3p6 .I Know some other code can't deal with the same l valence
orbit ,such as 2s 3s. <span style="color: rgb(67, 67, 67);
font-family: Tahoma, Arial, 宋体, 'Malgun Gothic'; font-size:
12px; font-weight: bold; line-height: 19.1875px; widows: auto;
background-color: rgb(242, 242, 242);"></span></div>
<div>I use atomic code .There also many problems .</div>
<div>can you give me some guidances or some examples.<span
style="color: rgb(67, 67, 67); font-family: Tahoma, Arial, 宋体,
'Malgun Gothic'; font-size: 12px; font-weight: bold;
line-height: 19.1875px; widows: auto; background-color:
rgb(242, 242, 242);"></span></div>
<br>
<fieldset class="mimeAttachmentHeader"></fieldset>
<br>
<pre wrap="">_______________________________________________
Pw_forum mailing list
<a class="moz-txt-link-abbreviated" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a>
<a class="moz-txt-link-freetext" href="http://pwscf.org/mailman/listinfo/pw_forum">http://pwscf.org/mailman/listinfo/pw_forum</a></pre>
</blockquote>
<br>
<pre class="moz-signature" cols="72">--
Dr. rer. nat. Thomas Brumme
Max Planck Institute for the Structure and Dynamics of Matter
Luruper Chaussee 149
22761 Hamburg
Tel: +49 (0)40 8998 6557
email: <a class="moz-txt-link-abbreviated" href="mailto:Thomas.Brumme@mpsd.mpg.de">Thomas.Brumme@mpsd.mpg.de</a>
</pre>
</body>
</html>