<div>thank you for your tips,I'm so careless to make such a stupid mistake.After trying for many times I 'm encountered the only problem is how to choose a perfect rc.When I set rc=1.9,in the pseudo_run there is a warning like this:</div>
<div><font color="#cc0000">WARNING! Expected number of nodes: 1= 3- 1- 1, number of nodes found: 0.<br> Setting wfc to zero for this iteration.<br> (This warning will only be printed once per wavefunction)</font></div>
<div><font color="#cc0000"> Zero norm: self consistency problem; state: 5 (l= 1, j=0.0)<br></font>and the generated PP is not very well:</div>
<div> <font color="#990000"> n l nl e AE (Ry) e PS (Ry) De AE-PS (Ry) <br> 1 0 5S 1( 2.00) -2.85985 -3.28355 <font color="#33cc00">0.42370<br></font> 2 1 5P 1( 6.00) -1.64629 -1.99138 <font color="#33cc00">0.34509<br>
</font> 2 0 6S 1( 2.00) -0.26736 -0.30023 <font color="#33cc00">0.03286<br></font> 3 2 5D 1( 1.00) -0.22479 -0.44003 <font color="#33cc00"> 0.21524<br></font> 3 1 6P 1( 0.00) -0.09835 -0.09835 0.00000<br>
</font></div>
<div>this is my input file :</div>
<div> <font color="#006600"> &input<br> title='La'<br> zed=57.<br> rel=1,<br> config='[Xe] 6s2.00 5d1.00 6p0.00',<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 2.00 2.20<br>5D 3 2 0.00 0.50 2.00 2.20<br>5S 1 0 2.00 0.00 2.00 2.20<br>
5S 1 0 0.00 0.50 2.00 2.20<br>5P 2 1 6.00 0.00 1.90 1.90<br> &test<br> configts(1)='5s2 5p6 6s2 5d1 6p0',<br></font><font color="#000000">I 'm not good at PP generation.And maybe I choose an unproper rc,so I can't get a good result for calculation.You're so kind and so experienced in solving this kind of problem,hope for your advice.</font></div>
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<div class="gmail_quote">在 2011年9月4日 下午9:55，GAO Zhe <span dir="ltr"><<a href="mailto:flux_ray12@163.com" target="_blank">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">Of course, since the element Xe already has 5s2 and 5p2~ you can change parameter "config" like: '[Xe] 5d1 6s1.5 6p0.5'<br>
<font color="#888888">
<div>--<br>GAO Zhe<br>CMC Lab, MSE, SNU, Seoul, S.Korea<br></div></font>
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<div></div><br>At 2011-09-04 20:37:09,"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: #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/" target="_blank"><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" target="_blank"><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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