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<p><font color="#000099">Comments below.</font></p>
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<div class="WordSection1">
<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
style="background:yellow;mso-highlight:yellow" lang="EN-US">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
style="background:yellow;mso-highlight:yellow" lang="EN-US">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</span></p>
</div>
</blockquote>
<p><font color="#000099">For that old WIEN2k version, the above
steps look right (for a non-spin polarized calculation).</font></p>
<p><font color="#000099">Note: Should you have a calculation that is
complex, you need lapw5c instead [
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17784.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17784.html</a>
].</font><br>
</p>
<blockquote type="cite"
cite="mid:SG2PR03MB4672D2ECB2B285937967DC31BF690@SG2PR03MB4672.apcprd03.prod.outlook.com">
<div class="WordSection1">
<p class="MsoNormal"><span lang="EN-US"> and how does the lapw5
works ?</span></p>
</div>
</blockquote>
<p><font color="#000099">For information on lapw5, I suggest seeing
the WIEN2k 13.1 userguide [$WIENROOT/SRC/usersguide.pdf].<br>
</font></p>
<p><font color="#000099">Or for example, "8.14 LAPW5 (electron
density plots)" in the WIEN2k 19.1 userguide [
<a class="moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf">http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf</a>
].</font><br>
</p>
<blockquote type="cite"
cite="mid:SG2PR03MB4672D2ECB2B285937967DC31BF690@SG2PR03MB4672.apcprd03.prod.outlook.com">
<div class="WordSection1">
<p class="MsoNormal"><span lang="EN-US"> Why the command ‘x
lapw5 -d’ always generate a lapw5.def with ‘’ 9,
‘case.clmval’ ‘’ no matter cnorm=’VAL’ or ‘TOT’ in case.in5
?</span></p>
</div>
</blockquote>
<p><font color="#000099">Yes, in WIEN2k 13.1, the </font><font
color="#000099"><span lang="EN-US">‘x lapw5 -d’ had to be used
to generate</span> the same lapw5.def template (always having
case.clmval) which you then had to edit manually (to have </font><font
color="#000099"><font color="#000099"><font color="#000099">case.clmsum</font></font>)
because the automatic setting of lapw5.def was not implemented
yet. The improved WIEN2k 19.1 code can auto generate </font><font
color="#000099"><font color="#000099">lapw5.def with case.clmsum</font>
(x lapw5 -tot). [
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19064.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19064.html</a>
]</font></p>
<p><font color="#000099">I haven't used lapw5 in a long time, but if
I recall correctly, I think I found the output of "wien2venus.py
-h" helpful in the past. For </font><br>
<font color="#000099"><font color="#000099">wien2venus.py, see:<br>
</font></font></p>
<p><font color="#000099"><a class="moz-txt-link-freetext" href="https://www.nims.go.jp/cmsc/staff/arai/wien/venus.html">https://www.nims.go.jp/cmsc/staff/arai/wien/venus.html</a></font><br>
</p>
<blockquote type="cite"
cite="mid:SG2PR03MB4672D2ECB2B285937967DC31BF690@SG2PR03MB4672.apcprd03.prod.outlook.com">
<div class="WordSection1">
<p class="MsoNormal"><span lang="EN-US"><o:p></o:p></span></p>
<pre><span style="font-size:10.5pt;font-family:DengXian;color:black" lang="EN-US">I really appreciate if any suggestions.<o:p></o:p></span></pre>
<p class="MsoNormal" style="text-align:left" align="left"><span
style="color:black" lang="EN-US">Best regards<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Haozhi Sha</span></p>
</div>
</blockquote>
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