<div style="line-height:1.7;color:#000000;font-size:14px;font-family:arial">Of course, since the element Xe already has 5s2 and 5p2~ you can change parameter "config" like: '[Xe] 5d1 6s1.5 6p0.5'<br><div>--<br>GAO Zhe<br>CMC Lab, MSE, SNU, Seoul, S.Korea<br>
</div><div id="divNeteaseMailCard"></div><br>At 2011-09-04 20:37:09,"Robin H" <robinshy@gmail.com> wrote:<br> <blockquote id="isReplyContent" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid"><div>Hello everyone, I used revisedPBE to generate PWscf PP of La atom.But for the first time I met a mistake like this </div>
<div> <font color="#009900">Program LD1 v.4.3.1 starts on 4Sep2011 at 19:53:36 </font></div>
<div><font color="#009900"> 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 </font><a href="http://www.quantum-espresso.org/"><font color="#009900">http://www.quantum-espresso.org</font></a><font color="#009900">", <br> in publications or presentations arising from this work. More details at<br>
</font><a href="http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO"><font color="#009900">http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO</font></a></div>
<div><font color="#009900"> Parallel version (MPI), running on 1 processors</font></div>
<div><font color="#009900"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> from el_config : error # 12<br> wavefunction 5S found too many times<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</font></div>
<div><font color="#009900"> stopping ...<br></font><font color="#006600">[unset]: aborting job:<br>application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0<br></font><font color="#000000">since the input is like this </font></div>
<div><font color="#006600"> &input<br> title='La'<br> zed=57.<br> rel=1,<br> config='[Xe] 5s2.00 5p6.00 6s2.00 5d1.00',<br> iswitch=3,<br> dft='revPBE'<br> /<br> &inputp<br>
lloc=1,<br> pseudotype=3,<br> nlcc=.true.,<br> tm=.true.,<br> file_pseudopw='La.revPBE.UPF',<br> /<br>5<br>5D 3 2 1.00 0.00 2.20 2.20<br>5D 3 2 0.00 0.05 2.20 2.20<br>6S 1 0 2.00 0.00 2.20 2.20<br>
6S 1 0 0.00 0.05 2.20 2.20<br>5P 2 1 6.00 0.00 2.20 2.00</font></div>
<div><font color="#000000"> Is there anything wrong in my electric configuration of La?</font></div>
<div>as I changed like this :</div>
<div><font color="#006600">&input<br> title='La'<br> zed=57.<br> rel=1,<br> config='[Xe] 5s2.00 5p6.00 6s1.50 5d1.00 6p0.50',<br> iswitch=3,<br> dft='revPBE'<br> /<br> &inputp<br>
lloc=1,<br> pseudotype=3,<br> nlcc=.true.,<br> tm=.true.,<br> file_pseudopw='La.revPBE.UPF',<br> /<br>5<br>5S 1 0 2.00 0.00 2.20 2.20<br>5P 2 1 6.00 0.00 2.20 2.20<br>5D 3 2 1.00 0.00 2.20 2.20<br>
6S 1 0 1.50 0.00 2.20 2.20 <br>6P 2 1 0.50 0.00 2.20 2.00</font></div>
<div><font color="#000000">the error is still exist like the fomer.what's the error suggest ?I'm wondered that how to write the list of states following the namelist of &inputp.</font><font color="#000000">I tried to find some information in the reference of PWscf to make me clear,but this part seemed hard to understand,hope everyone who is sophisticated at PP generation to give me some tips, I'm appreciated.</font></div>
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