<div>Thanks for you reply ,I am reading the notes of pseudopotential generation in the atomic_doc folder </div>
<div> I thank I need some detailed understanding about pseudopotential generation ,</div>
<div> Many Thanks It's very kind of you .<br><br></div>
<div class="gmail_quote">2008/12/15 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="Ih2E3d">yumin qian wrote:<br><br>> from run_pseudo : error # 1<br>> Errors in PS-KS equation<br>> I don't know what cause this error.<br><br></div>nor do I, but what I know for sure that it is quite difficult<br>
to get a pseudopotential right even with reasonable generation<br>parameters. With unreasonable parameters like these:<br>
<div class="Ih2E3d"><br>> 5P 2 1 0.00 0.00 2.20 3.40 0.00<br>> 5S 1 0 2.00 0.50 2.10 2.60 0.00<br><br></div>it is close to impossible.<br>[ Rc=2.10 and 2.20 are unreasonably small for orbitals whose maximum<br>
is located at 3.6690 and 4.8303 a.u. respectively; 2.60 and 3.40 are<br> for UltraSoft pseudization and are ignored with option iswitch=2,<br> i.e. Norm Conserving pseudization with multiple projectors per<br> angular momentum; in this case equivalent to iswitch=1, since there<br>
is just one projector per angular momentum above.]<br>In general, it is close to impossible to produce a pseudopotential<br>without some understanding of how the generation procedure works,<br>and some care in preparing input data (for which a rather detailed<br>
documentation exists)<br><br>Paolo<br><font color="#888888">--<br>Paolo Giannozzi, Democritos and University of Udine, Italy<br></font>
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</div></div></blockquote></div><br><br clear="all"><br>-- <br>Sincerely Y. M. Qian <br>Lab.of Condensed Matter Theory and Materials Computation <br>Institute of Physics <br>Chinese Academy of Sciences<br>Tel: + 8610 8264 9147<br>
<a href="mailto:E-Mail%3Ayuminqian@gmail.com">E-Mail:yuminqian@gmail.com</a> <br>P.O.Box 603 Beijing 100190<br>China <br><br>