<div>yes ,my dear profesor, what you said is right, but in my understand the pseudo is a very complex theory,which need a long time to study it clearly, for the time being I donnot have enough time to do this. </div>
<div> </div>
<div>In fact I test the pseudo of Ba from castep to pwscf, but it donnot give a good result, the lattic parameter is wrong a lot of for bcc Ba.<br></div>
<div class="gmail_quote">2010/4/24 Paolo Giannozzi <span dir="ltr"><<a href="mailto:giannozz@democritos.it">giannozz@democritos.it</a>></span><br>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">
<div class="im"><br>On Mar 9, 2010, at 15:11 , Wei Zhou wrote:<br><br>> -- <a href="http://www2.tcm.phy.cam.ac.uk/onetep/Main/Utilities" target="_blank">http://www2.tcm.phy.cam.ac.uk/onetep/Main/Utilities</a><br>> there are a code which can translate the castep pseudo potential to<br>
> pwscf ,<br></div>> however I found the effect does not good [...] if somebody have<br>
<div class="im">> interests<br>> about it ,he can inverstigate the source code and change it to more<br>> accurate.<br><br></div>Statements like "I will do" are much more welcome than statements like<br>
"please someone do". Anyway: I made a quick test with two<br>pseudopotentials<br>for C and O and the resulting CO molecule was looking good, i.e.,<br>similar to<br>what one obtains with other pseudopotentials<br>
<br>P.<br>---<br>Paolo Giannozzi, Dept of Physics, University of Udine<br>via delle Scienze 208, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br><br><br>_______________________________________________<br>
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</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><br>