thanks for your valuable advice,my problem was resolved at once.You are so kind to give me the help! And I&#39;m so sorry to reply&nbsp; the letter late because of a vacation.<br>
<div class="gmail_quote">在 2011年7月23日 下午11:29，GAO Zhe <span dir="ltr">&lt;<a href="mailto:flux_ray12@163.com">flux_ray12@163.com</a>&gt;</span>写道：<br>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">
<div style="FONT-SIZE: 14px; COLOR: #000000; LINE-HEIGHT: 1.7; FONT-FAMILY: arial">when lloc=2, d orbital should be the last one~<br>I am not good at PP generation and theory, but your problem can be fixed with such modifications ( I am not sure whether LD1 code supports Revised-PBE, and I met a negative rho problem if I used RRKJ method ):<br>
<i>&amp;input<br>&nbsp;&nbsp;&nbsp; zed = 30.<br>&nbsp;&nbsp;&nbsp; rel = 1,<br>&nbsp;&nbsp;&nbsp; config = &#39;[Ar] 3d10 4s1 4p1&#39; ,<br>&nbsp;&nbsp;&nbsp; iswitch = 3,<br>&nbsp;&nbsp;&nbsp; dft = &#39;PBE&#39;<br>/<br>&amp;inputp<br>&nbsp;&nbsp; lloc = 1 ,<br>&nbsp;&nbsp; pseudotype = 3 ,<br>&nbsp;&nbsp; file_pseudopw = &#39;Zn.PBE.UPF&#39; ,<br>
&nbsp;&nbsp; nlcc = .true. ,<br>&nbsp;&nbsp; tm = .true. , 
<div class="im"><br>/<br>5<br>3D&nbsp; 3&nbsp; 2&nbsp; 10.00&nbsp; 0.00&nbsp; 1.80&nbsp; 2.00<br>3D&nbsp; 3&nbsp; 2&nbsp; 0.00&nbsp;&nbsp; 0.05&nbsp; 1.80&nbsp; 2.00<br>4S&nbsp; 1&nbsp; 0&nbsp; 1.00&nbsp;&nbsp; 0.00&nbsp; 1.80&nbsp; 2.00<br>4S&nbsp; 1&nbsp; 0&nbsp; 0.00&nbsp;&nbsp; 0.05&nbsp; 1.80&nbsp; 2.00<br>4P&nbsp; 2&nbsp; 1&nbsp; 1.00&nbsp;&nbsp; 0.00&nbsp; 1.80&nbsp; 2.10</div></i><font color="#888888"><br>

<div>--<br>GAO Zhe<br>CMC Lab, MSE, SNU, Seoul, S.Korea<br></div></font>
<div>
<div></div>
<div class="h5"><br>At 2011-07-23 16:45:13,&quot;Robin&nbsp;H&quot;&nbsp;&lt;<a href="mailto:robinshy@gmail.com" target="_blank">robinshy@gmail.com</a>&gt; wrote:<br>
<blockquote style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: rgb(204,204,204) 1px solid">
<div><font style="BACKGROUND-COLOR: rgb(199,237,204)">Hi,everyone.I have tried many times to creat the PP of Zn,but the problems come out everytime.Even if I correct the one,then there will be anthoer.Zn is one of the transition iron atom,and I&#39;m not sure&nbsp; my input &nbsp;items are all proper for it.This is my input file for ld1.x .And the next is the wrong information.I need some help.</font></div>

<div><font style="BACKGROUND-COLOR: rgb(199,237,204)">&nbsp;<strong>input :</strong></font></div>
<div><font style="BACKGROUND-COLOR: rgb(199,237,204)">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&amp;input<br>&nbsp;&nbsp;&nbsp; title=&#39;Zn&#39;<br>&nbsp;&nbsp;&nbsp; zed=30.<br>&nbsp;&nbsp;&nbsp; rel=1,<br>&nbsp;&nbsp;&nbsp; config=&#39;[Ar] 3d10.00 4s1.00 4p1.00&#39;,<br>&nbsp;&nbsp;&nbsp; iswitch=3,<br>&nbsp;&nbsp;&nbsp; dft=&#39;revPBE&#39;<br>
&nbsp;/<br>&nbsp;&amp;inputp<br>&nbsp;&nbsp; lloc=2,<br>&nbsp;&nbsp; pseudotype=3,<br>&nbsp;&nbsp; file_pseudopw=&#39;Zn.revPBE.UPF&#39;,<br>&nbsp;&nbsp; author=&#39;ADC&#39;,<br>&nbsp;/<br>6<br>3D&nbsp; 3&nbsp; 2&nbsp; 10.00&nbsp; 0.00&nbsp; 1.80&nbsp; 2.00 <br>3D&nbsp; 3&nbsp; 2&nbsp; 0.00&nbsp;&nbsp; 0.05&nbsp; 1.80&nbsp; 2.00<br>4S&nbsp; 1&nbsp; 0&nbsp; 1.00&nbsp;&nbsp; 0.00&nbsp; 1.80&nbsp; 2.00<br>
4S&nbsp; 1&nbsp; 0&nbsp; 0.00&nbsp;&nbsp; 0.05&nbsp; 1.80&nbsp; 2.00<br>4P&nbsp; 2&nbsp; 1&nbsp; 1.00&nbsp;&nbsp; 0.00&nbsp; 1.80&nbsp; 2.10<br>4P&nbsp; 2&nbsp; 1&nbsp; 0.00&nbsp;&nbsp; 0.05&nbsp; 1.80&nbsp; 2.10</font></div>
<p><font style="BACKGROUND-COLOR: rgb(199,237,204)"></font>&nbsp;</p>
<div><font style="BACKGROUND-COLOR: rgb(199,237,204)"></font>&nbsp;</div>
<div><font style="BACKGROUND-COLOR: rgb(199,237,204)"><strong>wrong information :</strong></font></div>
<div><font style="BACKGROUND-COLOR: rgb(199,237,204)"><strong>&nbsp;</strong>Program LD1 v.4.3.1&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; starts on 23Jul2011 at 16:29: 5 </font></div>
<div><font style="BACKGROUND-COLOR: rgb(199,237,204)">&nbsp;&nbsp;&nbsp;&nbsp; This program is part of the open-source Quantum ESPRESSO suite<br>&nbsp;&nbsp;&nbsp;&nbsp; for quantum simulation of materials; please cite<br>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &quot;P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br>
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; URL <a href="http://www.quantum-espresso.org/" target="_blank">http://www.quantum-espresso.org</a>&quot;, <br>&nbsp;&nbsp;&nbsp;&nbsp; in publications or presentations arising from this work. More details at<br>&nbsp;&nbsp;&nbsp;&nbsp; <a href="http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO" target="_blank">http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO</a></font></div>

<div><font style="BACKGROUND-COLOR: rgb(199,237,204)">&nbsp;&nbsp;&nbsp;&nbsp; Parallel version (MPI), running on&nbsp;&nbsp;&nbsp;&nbsp; 1 processors</font></div>
<div><font style="BACKGROUND-COLOR: rgb(199,237,204)">&nbsp;%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>&nbsp;&nbsp;&nbsp;&nbsp; from ld1_readin : error #&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1<br>&nbsp;&nbsp;&nbsp;&nbsp; only one local channel<br>&nbsp;%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</font></div>

<div><font style="BACKGROUND-COLOR: rgb(199,237,204)">&nbsp;&nbsp;&nbsp;&nbsp; stopping ...<br>[unset]: aborting job:<br>application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0<br></font></div>
<div><font style="BACKGROUND-COLOR: rgb(199,237,204)">&nbsp;</font></div>
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