<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">I am no expert here, but it looks like you are attempting to run on a parallel machine. Not a great idea. ld1 can run on cell phone, these days ... SB<div><br><div><div>On Jul 23, 2011, at 10:45 AM, Robin H wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div><font style="BACKGROUND-COLOR: #c7edcc">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: #c7edcc"> <strong>input :</strong></font></div>
<div><font style="BACKGROUND-COLOR: #c7edcc"> &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><div><font style="BACKGROUND-COLOR: #c7edcc"></font> <br class="webkit-block-placeholder"></div>
<div><font style="BACKGROUND-COLOR: #c7edcc"></font> </div>
<div><font style="BACKGROUND-COLOR: #c7edcc"><strong>wrong information :</strong></font></div>
<div><font style="BACKGROUND-COLOR: #c7edcc"><strong> </strong>Program LD1 v.4.3.1 starts on 23Jul2011 at 16:29: 5 </font></div>
<div><font style="BACKGROUND-COLOR: #c7edcc"> 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/">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">http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO</a></font></div>
<div><font style="BACKGROUND-COLOR: #c7edcc"> Parallel version (MPI), running on 1 processors</font></div>
<div><font style="BACKGROUND-COLOR: #c7edcc"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> from ld1_readin : error # 1<br> only one local channel<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</font></div>
<div><font style="BACKGROUND-COLOR: #c7edcc"> stopping ...<br>[unset]: aborting job:<br>application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0<br></font></div>
<div><font style="BACKGROUND-COLOR: #c7edcc"> </font></div>
<div><br></div>
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<span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; font-size: medium; "><div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font-size: 14px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">---</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font-size: 14px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">Stefano Baroni - SISSA</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "> </span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">&</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "> </span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">DEMOCRITOS National Simulation Center - Trieste</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font-size: 14px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "><a href="http://stefano.baroni.me/">http://stefano.baroni.me</a> [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 12px/normal Helvetica; min-height: 14px; font-size: 12px; "><br style="font-size: 12px; "></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font: normal normal normal 12px/normal Helvetica; min-height: 14px; font-size: 12px; "><span class="Apple-style-span" style="font-size: 14px; "><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">La morale est une logique de l'action comme la logique est une morale de la pensée - Jean Piaget</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "><br></span></font></div></span></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font-size: 14px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">Please, if possible, don't</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "> </span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">send me MS Word or PowerPoint attachments</span></font></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; font-size: 14px; "><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; ">Why? See:</span></font><font class="Apple-style-span" size="3"><span class="Apple-style-span" style="font-size: 12px; "> </span></font><font class="Apple-style-span" color="#0023E9" size="3"><span class="Apple-style-span" style="font-size: 12px; "><a href="http://www.gnu.org/philosophy/no-word-attachments.html">http://www.gnu.org/philosophy/no-word-attachments.html</a></span></font></div></div><div><font class="Apple-style-span" color="#0023E9" size="3"><br></font></div></span><br class="Apple-interchange-newline">
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