thanks for your valuable advice,my problem was resolved at once.You are so kind to give me the help! And I'm so sorry to reply 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"><<a href="mailto:flux_ray12@163.com">flux_ray12@163.com</a>></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>&input<br> zed = 30.<br> rel = 1,<br> config = '[Ar] 3d10 4s1 4p1' ,<br> iswitch = 3,<br> dft = 'PBE'<br>/<br>&inputp<br> lloc = 1 ,<br> pseudotype = 3 ,<br> file_pseudopw = 'Zn.PBE.UPF' ,<br>
nlcc = .true. ,<br> tm = .true. ,
<div class="im"><br>/<br>5<br>3D 3 2 10.00 0.00 1.80 2.00<br>3D 3 2 0.00 0.05 1.80 2.00<br>4S 1 0 1.00 0.00 1.80 2.00<br>4S 1 0 0.00 0.05 1.80 2.00<br>4P 2 1 1.00 0.00 1.80 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,"Robin H" <<a href="mailto:robinshy@gmail.com" target="_blank">robinshy@gmail.com</a>> 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'm not sure my input 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)"> <strong>input :</strong></font></div>
<div><font style="BACKGROUND-COLOR: rgb(199,237,204)"> &input<br> title='Zn'<br> zed=30.<br> rel=1,<br> config='[Ar] 3d10.00 4s1.00 4p1.00',<br> iswitch=3,<br> dft='revPBE'<br>
/<br> &inputp<br> lloc=2,<br> pseudotype=3,<br> file_pseudopw='Zn.revPBE.UPF',<br> author='ADC',<br> /<br>6<br>3D 3 2 10.00 0.00 1.80 2.00 <br>3D 3 2 0.00 0.05 1.80 2.00<br>4S 1 0 1.00 0.00 1.80 2.00<br>
4S 1 0 0.00 0.05 1.80 2.00<br>4P 2 1 1.00 0.00 1.80 2.10<br>4P 2 1 0.00 0.05 1.80 2.10</font></div>
<p><font style="BACKGROUND-COLOR: rgb(199,237,204)"></font> </p>
<div><font style="BACKGROUND-COLOR: rgb(199,237,204)"></font> </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> </strong>Program LD1 v.4.3.1 starts on 23Jul2011 at 16:29: 5 </font></div>
<div><font style="BACKGROUND-COLOR: rgb(199,237,204)"> This program is part of the open-source Quantum ESPRESSO suite<br> for quantum simulation of materials; please cite<br> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br>
URL <a href="http://www.quantum-espresso.org/" target="_blank">http://www.quantum-espresso.org</a>", <br> in publications or presentations arising from this work. More details at<br> <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)"> Parallel version (MPI), running on 1 processors</font></div>
<div><font style="BACKGROUND-COLOR: rgb(199,237,204)"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> from ld1_readin : error # 1<br> only one local channel<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</font></div>
<div><font style="BACKGROUND-COLOR: rgb(199,237,204)"> 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)"> </font></div>
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