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<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">Dear users,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">I calculate XSpectra. And I wonder which script is used to obtain initial wavefunction by upf2plotcore.sh.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">Outpit is different using it in qe-6.7 and qe-7.1, especially the numerical value and number of data obtained.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">I found the difference between the versions below.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">In qe-6.7<o:p></o:p></span></p>
<p class="MsoNormal" style="text-indent:5.5pt"><span lang="EN-US" style="font-size:11.0pt">/<PP_R /,/<\/PP_R>/ { #E3<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"> if ( $1 != "<PP_R" && $1 != "</PP_R>" ) { #E4<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">in qe-7.1<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">/<PP_R>/,/<\/PP_R>/ { #E3<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"> if ( $1 != "<PP_R>" && $1 != "</PP_R>" ) { #E4<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">I don’t know well shell script, and if the difference is critical.
<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">Which version should be used ? latest one?<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><o:p> </o:p></span></p>
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