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<p>DearTakahisa,<br>
</p>
<p>This file cannot generate the output you claim, there is a syntax
error that would kick in much sooner.<br>
<span style="font-family:monospace"><span
style="color:#000000;background-color:#ffffff;"> </span></span></p>
<p><span style="font-family:monospace"><span
style="color:#000000;background-color:#ffffff;">
lpaw=.fales.,</span></span><br>
</p>
<div class="moz-cite-prefix">Anyway, the best way to understand a
pseudopotential is to plot the wavefunctions (all-electron,
norm-conserving, ultrasoft) and see where you are cutting. If it
is too close to a node, disaster will often ensue.<br>
</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">kind regards<br>
</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">On 31/10/2023 07:47,
Ishiyama,Takahisa_石山 貴久 wrote:<br>
</div>
<blockquote type="cite"
cite="mid:TYCPR01MB8357AE1B3C40315D6043C7EDADA0A@TYCPR01MB8357.jpnprd01.prod.outlook.com">
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<p class="MsoNormal"><span style="font-size:11.0pt" lang="EN-US">Dear
all,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt" lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt" lang="EN-US">I’m
trying to produce the pseudopotential with two core hole
using ld1.x.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt" lang="EN-US">But
error occurs and stops.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt" lang="EN-US">Input
and output are attached.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt" lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal" style="text-align:left;text-autospace:none"
align="left"><span
style="font-size:11.0pt;font-family:"MS UI Gothic""
lang="EN-US">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<o:p></o:p></span></p>
<p class="MsoNormal" style="text-align:left;text-autospace:none"
align="left"><span
style="font-size:11.0pt;font-family:"MS UI Gothic""
lang="EN-US"> task # 0<o:p></o:p></span></p>
<p class="MsoNormal" style="text-align:left;text-autospace:none"
align="left"><span
style="font-size:11.0pt;font-family:"MS UI Gothic""
lang="EN-US"> from compute_phius : error # 1<o:p></o:p></span></p>
<p class="MsoNormal" style="text-align:left;text-autospace:none"
align="left"><span
style="font-size:11.0pt;font-family:"MS UI Gothic""
lang="EN-US"> problems with find_qi<o:p></o:p></span></p>
<p class="MsoNormal" style="text-align:left;text-autospace:none"
align="left"><span
style="font-size:11.0pt;font-family:"MS UI Gothic""
lang="EN-US">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<o:p></o:p></span></p>
<p class="MsoNormal" style="text-align:left;text-autospace:none"
align="left"><span
style="font-size:11.0pt;font-family:"MS UI Gothic""
lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt" lang="EN-US">What
is wrong in making the pseudopotential ?<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt" lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt" lang="EN-US">Thank
you,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt" lang="EN-US">Takahisa
Ishiyama<o:p></o:p></span></p>
</div>
<br>
<fieldset class="moz-mime-attachment-header"></fieldset>
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<div class="moz-signature">-- <br>
<small>Dr. Lorenzo Paulatto<br>
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université<br>
phone: +33 (0)1 442 79822 / skype: paulatz<br>
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class="moz-txt-link-freetext">http://www.impmc.upmc.fr/~paulatto/</a>
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