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<p class="MsoNormal"><span lang="EN-US">Dear Wien experts,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">When I calculated charge densities of cubic TiC using lapw5 in WIEN2k 13.1, I found the valence charge density is bigger than the total charge density.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">During the calculation, I constructed the case.in5 file first and then did ‘x lapw5’. I used ‘VAL’ in case.in5 for valence charge density calculation and ‘TOT’ for total charge density.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Also, I found in both cases, the lapw5.def files are the same as follows:<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">5 ,'TiC.in5', 'old', 'formatted',0<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">6 ,'TiC.output5', 'unknown','formatted',0<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">8 ,'TiC.struct', 'old', 'formatted',0<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="background:yellow;mso-highlight:yellow">9 ,'TiC.clmval', 'old', 'formatted',0</span><span lang="EN-US"><o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">10,'TiC.tmp', 'unknown','unformatted',0<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="background:yellow;mso-highlight:yellow">11,'TiC.clmvaldn', 'unknown','formatted',0</span><span lang="EN-US"><o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">12,'TiC.sigma', 'unknown','formatted',0<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">20,'TiC.rho_onedim','unknown','formatted',0<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">21,'TiC.rho', 'unknown','formatted',0<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">However, when I used the following steps to get the total charge density, the result seemed to be right:<o:p></o:p></span></p>
<p class="MsoListParagraph" style="margin-left:18.0pt;text-indent:-18.0pt;mso-list:l0 level1 lfo1">
<![if !supportLists]><span lang="EN-US"><span style="mso-list:Ignore">(1)<span style="font:7.0pt "Times New Roman"">
</span></span></span><![endif]><span lang="EN-US">Construct case.in5 file with cnorm=’TOT’.<o:p></o:p></span></p>
<p class="MsoListParagraph" style="margin-left:18.0pt;text-indent:-18.0pt;mso-list:l0 level1 lfo1">
<![if !supportLists]><span lang="EN-US"><span style="mso-list:Ignore">(2)<span style="font:7.0pt "Times New Roman"">
</span></span></span><![endif]><span lang="EN-US">Construct lapw5.def:<o:p></o:p></span></p>
<p class="MsoListParagraph" style="margin-left:18.0pt;text-indent:0cm"><span lang="EN-US">$ x lapw5 -d<o:p></o:p></span></p>
<p class="MsoListParagraph" style="margin-left:18.0pt;text-indent:-18.0pt;mso-list:l0 level1 lfo1">
<![if !supportLists]><span lang="EN-US"><span style="mso-list:Ignore">(3)<span style="font:7.0pt "Times New Roman"">
</span></span></span><![endif]><span lang="EN-US">Change the ‘case.clmval’ in lapw5.def to ‘case.clmsum’.<o:p></o:p></span></p>
<p class="MsoListParagraph" style="margin-left:18.0pt;text-indent:-18.0pt;mso-list:l0 level1 lfo1">
<![if !supportLists]><span lang="EN-US"><span style="mso-list:Ignore">(4)<span style="font:7.0pt "Times New Roman"">
</span></span></span><![endif]><span lang="EN-US">Do the calculaton:<o:p></o:p></span></p>
<p class="MsoListParagraph" style="margin-left:18.0pt;text-indent:0cm"><span lang="EN-US">$ lapw5 lapw5.def<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">So, I wonder if the steps above are right and how does the lapw5 works ? Why the command ‘x lapw5 -d’ always generate a lapw5.def with ‘’ 9, ‘case.clmval’ ‘’ no matter cnorm=’VAL’ or ‘TOT’ in case.in5 ?<o:p></o:p></span></p>
<pre><span lang="EN-US" style="font-size:10.5pt;font-family:DengXian;color:black">I really appreciate if any suggestions.<o:p></o:p></span></pre>
<p class="MsoNormal" align="left" style="text-align:left"><span lang="EN-US" style="color:black">Best regards<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Haozhi Sha<o:p></o:p></span></p>
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