<html><head><style type='text/css'>p { margin: 0; }</style></head><body><div style='font-family: Times New Roman; font-size: 12pt; color: #000000'>I have written an input file and wanted to execute with ld1.x, but I always meet an error ,it said " wavefunction 5S found too many times".<br><br> &input<br> title='Tb'<br> zed=65.<br> rel=1,<br> config='[Xe] 4f9 5S2.0 5p6.0 6s2.0'<br> iswitch=3,<br> dft='PBE'<br> /<br> &inputp<br> lloc=0,<br> pseudotype=3,<br> file_pseudopw='Tb.pbe-rrkjus.UPF',<br> author='CHENG'<br> /<br> <br>4<br>4F 4 3 9.00 0.00 2.40 2.40 1<br>5S 1 0 2.00 0.00 2.20 2.20 1 <br>5P 2 1 6.00 0.00 2.00 2.00 1<br>6S 1 0 2.00 0.00 2.20 2.20 1 <br><br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> from el_config : error # 13<br> wavefunction 5S found too many times<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br>Does anyone know where is my fault? Thank you.<br><br><br>Chengyang Li<br><br>Department of Physics<br>Western Michigan Uniersity<br><br><br><br><hr id="zwchr"><blockquote style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;"><b>From: </b>"GAO Zhe" <flux_ray12@163.com><br><b>To: </b>"PWSCF Forum" <pw_forum@pwscf.org><br><b>Sent: </b>Wednesday, September 7, 2011 9:00:04 PM<br><b>Subject: </b>Re: [Pw_forum] Pseudopotential for Terbium in upf file<br><br><div style="line-height: 1.7; color: rgb(0, 0, 0); font-size: 14px; font-family: arial;">You can try to generate Tb's UPF PP by ld1.x, or transfer from CASTEP's PP file to UPF by usp2upf, which can be downloaded from http://www2.tcm.phy.cam.ac.uk/onetep/Main/Utilities.<br><br><div>--<br>GAO Zhe<br>CMC Lab, MSE, SNU, Seoul, S.Korea<br>
</div><div id="divNeteaseMailCard"></div><br><pre><br>At 2011-09-08 05:14:53,"Chengyang Li" <li.chengyang@wmich.edu> wrote:<br>>Dear Users<br>><br>><br>>I'm trying to find the pseudopotential for Terbium but it seems like there is no upf file about Terbium. Does any one can share the codes or give me some advice? Thank you.<br>><br>><br>><br>><br>>Chengyang Li<br>><br>>Department of Physics <br>>Western Michigan Univerisity<br>><br>>_______________________________________________<br>>Pw_forum mailing list<br>>Pw_forum@pwscf.org<br>>http://www.democritos.it/mailman/listinfo/pw_forum<br></pre></div><br><br><span title="neteasefooter"><span id="netease_mail_footer"></span></span>
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