<div dir="auto"><div style="font-family:sans-serif;font-size:13.696px" dir="auto">Dear Zhishuo Huang, </div><div dir="auto" style="font-family:sans-serif;font-size:13.696px">I recommend you do not try to generate a new pseudopotential and stick with one from the available libraries. The reference configuration (ionic or not) does not matter if the pseudo is of good quality. Furthermore, many of them are already built from an ionic configuration. </div><div dir="auto" style="font-family:sans-serif;font-size:13.696px"><br></div><div dir="auto" style="font-family:sans-serif;font-size:13.696px">HTH </div><br><div data-smartmail="gmail_signature">-- <br>Lorenzo Paulatto<br>Written on a virtual keyboard with real fingers</div></div><div class="gmail_extra"><br><div class="gmail_quote">On 21 Jul 2017 12:47 p.m., "黄志硕" <<a href="mailto:111hzs@163.com">111hzs@163.com</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div style="line-height:1.7;color:#000000;font-size:14px;font-family:Arial"><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px">Dear PWscf users,</div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px"><br></div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px">I am trying to generate an ionized PP for Cs, and the input file is like below:</div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px">##############################<wbr>#####################</div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px"><div> &input</div><div>        iswitch=3,</div><div><br></div><div>        rlderiv=1.8,</div><div>        eminld=-8.0,</div><div>        emaxld=1.0,</div><div>        deld=0.01d0,</div><div>        nld=5,</div><div><br></div><div>        rel=1,</div><div>        zed=55.0,</div><div>        config="[Kr] 4d10 5s2 5p6 6s0 5d0"</div><div>        dft='PBE',</div><div> /</div><div> &inputp</div><div>   tm=.true.</div><div>   lloc=2,</div><div>   nlcc=.true.</div><div>   pseudotype=1,</div><div>   file_pseudopw='Cs.pbe-mt_scal<wbr>ar.UPF',</div><div> /</div><div>3</div><div>5P  5  1  6.00  0.00  1.90  1.90</div><div>6S  6  0  0.00  0.00  4.20  4.20</div><div>5D  5  2  0.00  0.00  3.81  3.81</div></div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px">##############################<wbr>#####################</div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px"><br></div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px">However, it always ran into such an error:</div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%</div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px">     Error in routine run_pseudo (1):</div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px">     Errors in PS-KS equation</div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%</div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px"><br></div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px">I tried using different channel, but it did not work.</div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px"><br></div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px">Could anyone help?</div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px"><br></div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px">Best regards</div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:12.8px">Zhishuo Huang</div></div><br><br><span title="neteasefooter"><p> </p></span><br>______________________________<wbr>_________________<br>
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