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<p class="MsoNormal"><span lang="EN-US">Dear All,</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.</span></p>

<p class="MsoNormal"><span lang="EN-US">During the calculation, I constructed the case.in5 file first and then did

</span>С<span lang="EN-US">x lapw5</span>Т<span lang="EN-US">. I used </span>С<span lang="EN-US">VAL</span>Т<span lang="EN-US"> in case.in5 for valence charge density calculation and

</span>С<span lang="EN-US">TOT</span>Т<span lang="EN-US"> for total charge density.</span></p>

<p class="MsoNormal"><span lang="EN-US">Also, I found in both cases, the lapw5.def files are the same as follows:</span></p>

<p class="MsoNormal"><span lang="EN-US">5 ,'TiC.in5', 'old',    'formatted',0</span></p>

<p class="MsoNormal"><span lang="EN-US">6 ,'TiC.output5',   'unknown','formatted',0</span></p>

<p class="MsoNormal"><span lang="EN-US">8 ,'TiC.struct',    'old',    'formatted',0</span></p>

<p class="MsoNormal"><span lang="EN-US" style="background:yellow;mso-highlight:yellow">9 ,'TiC.clmval',    'old',    'formatted',0</span></p>

<p class="MsoNormal"><span lang="EN-US">10,'TiC.tmp',       'unknown','unformatted',0</span></p>

<p class="MsoNormal"><span lang="EN-US" style="background:yellow;mso-highlight:yellow">11,'TiC.clmvaldn',  'unknown','formatted',0</span></p>

<p class="MsoNormal"><span lang="EN-US">12,'TiC.sigma',     'unknown','formatted',0</span></p>

<p class="MsoNormal"><span lang="EN-US">20,'TiC.rho_onedim','unknown','formatted',0</span></p>

<p class="MsoNormal"><span lang="EN-US">21,'TiC.rho',       'unknown','formatted',0</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:</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=</span>Т<span lang="EN-US">TOT</span>Т<span lang="EN-US">.</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:</span></p>

<p class="MsoListParagraph" style="margin-left:18.0pt;text-indent:0cm"><span lang="EN-US">$ x lapw5 -d</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 </span>С<span lang="EN-US">case.clmval</span>Т<span lang="EN-US"> in lapw5.def to

</span>С<span lang="EN-US">case.clmsum</span>Т<span lang="EN-US">.</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:</span></p>

<p class="MsoListParagraph" style="margin-left:18.0pt;text-indent:0cm"><span lang="EN-US">$ lapw5 lapw5.def</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

</span>С<span lang="EN-US">x lapw5 -d</span>Т<span lang="EN-US"> always generate a lapw5.def with

</span>СТ<span lang="EN-US"> 9, </span>С<span lang="EN-US">case.clmval</span>Т СТ<span lang="EN-US"> no matter cnorm=</span>Т<span lang="EN-US">VAL</span>Т<span lang="EN-US"> or

</span>С<span lang="EN-US">TOT</span>Т<span lang="EN-US"> in case.in5 ?</span></p>

<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>

<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</span></p>

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