<div dir="ltr"><div><div><div><div><div>Dear Prof. Blaha,<br><br></div>thanks for the quick response, that clears things up for me!<br></div>My struct file is correct and shows the right multiplicities and so does my actual .qtl file. The header shown in the email is erroneous because I copy-pasted it line by line from a terminal window where I couldn't select multiple lines at once and forgot to adjust the multiplicity afterwards. Silly!<br></div>Thanks again and best regards,<br></div><br></div>Kevin<br></div><div class="gmail_extra"><br><div class="gmail_quote">2018-03-02 17:37 GMT+01:00 Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">You are actually interpreting everything correctly. The only thing:<br>
<br>
The "tot" column (3) contains the multiplicity, while the l=0,1,... contributions don't, they are for a single atom.<br>
<br>
So I'm claiming that the header in your file shows wrong multiplicity:<span class=""><br>
<br>
JATOM 1 MULT= 1 ISPLIT= 4 tot,0,1,PZ,PX+PY,2,DZ2,DX2Y2+D<wbr>XY,DXZ+DYZ,3<br>
JATOM 2 MULT= 1 ISPLIT= 4 tot,0,1,PZ,PX+PY,2,DZ2,DX2Y2+D<wbr>XY,DXZ+DYZ,3<br>
JATOM 3 MULT= 1 ISPLIT= 4 tot,0,1,PZ,PX+PY,2,DZ2,DX2Y2+D<wbr>XY,DXZ+DYZ,3<br>
BAND 1<br>
-3.18669 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000<br>
-3.18669 2 0.99758 0.00000 0.49879 0.00000 0.49879 0.00000 0.00000 0.00000 0.00000 0.00000<br>
-3.18669 3 0.00010 0.00000 0.00002 0.00000 0.00002 0.00002 0.00000 0.00001 0.00001 0.00000<br>
<br></span>
For CaMn2Sb2 the 3 atoms cannot have MULT=1 !!??<br>
I bet you have MULT=2 for atom 2 ?? (check your struct file.<br>
<br>
PS: Where does this qtl file come from ?? In my cases, the multiplicity is printed correctly ??<span class=""><br>
<br>
<br>
<br>
On 03/02/2018 05:04 PM, Kevin Kramer wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Now the thing I don't understand is the fact that column 3 contains just the sum of all the following numbers, but these numbers already contain sums amongst themselves. In the<br>
</blockquote>
<br></span>
-- <br>
<br>
P.Blaha<br>
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</blockquote></div><br></div><br clear="all"><br>-- <br><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div style="color:rgb(0,0,0);font-family:'Sans Serif',Verdana,Arial,Helvetica,sans-serif;font-size:small">Kevin Kramer</div><div style="color:rgb(0,0,0);font-family:'Sans Serif',Verdana,Arial,Helvetica,sans-serif;font-size:small">PhD Candidate</div><div style="color:rgb(0,0,0);font-family:'Sans Serif',Verdana,Arial,Helvetica,sans-serif;font-size:small"></div><a href="http://www.physik.uzh.ch/groups/chang/" style="color:rgb(0,0,255);font-family:'Sans Serif',Verdana,Arial,Helvetica,sans-serif;font-size:small" target="_blank">Laboratory for Quantum Matter Research</a><div style="color:rgb(0,0,0);font-family:'Sans Serif',Verdana,Arial,Helvetica,sans-serif;font-size:small"></div><a href="http://www.physik.uzh.ch/" style="color:rgb(0,0,255);font-family:'Sans Serif',Verdana,Arial,Helvetica,sans-serif;font-size:small" target="_blank">Physik Institut, Universität Zürich</a><div style="color:rgb(0,0,0);font-family:'Sans Serif',Verdana,Arial,Helvetica,sans-serif;font-size:small">Winterthurerstrasse 190</div><div style="color:rgb(0,0,0);font-family:'Sans Serif',Verdana,Arial,Helvetica,sans-serif;font-size:small">8057 Zürich</div></div></div>