<div dir="ltr">Dear Prof. Blaha,<div><br></div><div>Thank you for your reply.</div><div><br></div><div>Best,</div><div><br></div><div>Bin</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Tue, Aug 4, 2015 at 5:01 PM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">If you want to get the eigenvalues look at:<br>
<br>
case.output1(up/dn) or case.energy<br>
<br>
or with SO_<br>
<br>
case.outputsoup or case.energysoup<br>
<br>
In k-parallel, the files have _X attached and you have to find your k-point in the corresponding file.<br>
--------------------------------------------<br>
<br>
If you want the character of each state (partial charges), use<br>
<br>
x lapw2 -so -up/dn -p -qtl<br>
<br>
case.outputup contains the partial charges of all eigenvalues.<br>
<br>
I don't think, you need the help files.<div><div class="h5"><br>
<br>
On 08/04/2015 09:22 AM, Bin Shao wrote:<br>
</div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5">
Dear all,<br>
<br>
I intend to get the eigenvalues of a particular k-point, so after the<br>
scf calculation, I used the command "x lapw2 -up/dn -soc -c -p<br>
-help_files" to get case.helpXXX.<br>
<br>
However, the case.helpXXX files I got just include the eigenvalues of<br>
the occupied states without the eigenvalues of unoccupied states. So<br>
how to output all the eigenvalues of all the states in the case.helpXXX?<br>
<br>
Best,<br>
<br>
Bin<br>
<br>
--<br>
Bin Shao<br>
Postdoc<br>
Department of Physics, Tsinghua University<br>
Beijing 100084, P. R. China<br></div></div>
Email: <a href="mailto:binshao1118@gmail.com" target="_blank">binshao1118@gmail.com</a> <mailto:<a href="mailto:binshao1118@gmail.com" target="_blank">binshao1118@gmail.com</a>><br>
<br>
<br>
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</blockquote></div><br><br clear="all"><div><br></div>-- <br><div class="gmail_signature"><div dir="ltr"><div style="color:rgb(0,0,0);font-family:'lucida Grande',Verdana;font-size:12px;line-height:18px"><span style="line-height:1.5">Bin Shao</span></div><div style="color:rgb(0,0,0);font-family:'lucida Grande',Verdana;font-size:12px;line-height:18px">Postdoc</div><div style="color:rgb(0,0,0);font-family:'lucida Grande',Verdana;font-size:12px;line-height:18px"><span style="line-height:1.5">Department of Physics, </span><span style="line-height:1.5">Tsinghua University</span></div><div style="color:rgb(0,0,0);font-family:'lucida Grande',Verdana;font-size:12px;line-height:18px"><span style="line-height:23px">Beijing 100084, P. R. China</span></div><div style="color:rgb(0,0,0);font-family:'lucida Grande',Verdana;font-size:12px;line-height:18px"><span style="line-height:23px">Email: <span><a href="mailto:binshao1118@gmail.com" target="_blank">binshao1118@gmail.com</a></span></span></div></div></div>
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