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<p>The total charge of an atom includes the multiplicity. <br>
</p>
<p>The partial charges are for one atom only.</p>
<p> (0.00021+0.00005)*2 <br>
</p>
<div class="moz-cite-prefix">Am 24.11.2020 um 03:41 schrieb Fan:<br>
</div>
<blockquote type="cite"
cite="mid:CA+tkTqqB8uw95RWZ8+Zb-VmCggazutrOxK+WJZzz1nJe4gxhCw@mail.gmail.com">
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<div dir="ltr">Dear WIEN2k users,
<div><br>
</div>
<div>I was a little confused about the case.qtlup(dn) file. </div>
<div><br>
</div>
<div>For example,</div>
<div><br>
</div>
<div>LATTICE CONST.= 7.4017 7.4017 47.8516 FERMI ENERGY=
0.69495<br>
1777 < NMAT < 1877 SPIN=2 NAT= 7 SO 0<br>
JATOM 1 MULT= 2 ISPLIT=-2
tot,0,1,PZ,PX+PY,2,DZ2,DXY,DX2Y2,DXZ+DYZ,3 <br>
JATOM 2 MULT= 2 ISPLIT=-2
tot,0,1,PZ,PX+PY,2,DZ2,DXY,DX2Y2,DXZ+DYZ,3 <br>
JATOM 3 MULT= 2 ISPLIT=-2
tot,0,1,PZ,PX+PY,2,DZ2,DXY,DX2Y2,DXZ+DYZ,3 <br>
JATOM 4 MULT= 1 ISPLIT=-2
tot,0,1,PZ,PX+PY,2,DZ2,DXY,DX2Y2,DXZ+DYZ,3 <br>
JATOM 5 MULT= 2 ISPLIT= 8
tot,0,1,PX,PY,PZ,2,DZ2,DX2Y2,DXY,DXZ,DYZ,3 <br>
JATOM 6 MULT= 4 ISPLIT= 8
tot,0,1,PX,PY,PZ,2,DZ2,DX2Y2,DXY,DXZ,DYZ,3 <br>
JATOM 7 MULT= 2 ISPLIT=-2
tot,0,1,PZ,PX+PY,2,DZ2,DXY,DX2Y2,DXZ+DYZ,3 <br>
BAND 1<br>
-3.96872 1 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000<br>
-3.96872 2 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000<br>
-3.96872 3 0.00002 0.00000 0.00001 0.00000 0.00001
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000<br>
-3.96872 4 0.99396 0.00000 0.99396 0.00000 0.99396
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000<br>
-3.96872 5 0.00053 0.00000 0.00021 0.00000 0.00021
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00005<br>
-3.96872 6 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000<br>
-3.96872 7 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000<br>
-3.96872 8 0.00549</div>
<div><br>
</div>
<div>If I understand it correctly, below the "BAND 1" from the
left to right, they are the energy, atom index, tot, s, p
....., respectively. And index 8 should be the interstitial
electrons.</div>
<div><br>
</div>
<div>But, atom 5 is kind of strange because the tot does not
equal the sum of all orbitals. How to explain this?</div>
<div><br>
</div>
<div>Thanks in advance.</div>
<div><br>
</div>
<div>Fan</div>
<div><br>
</div>
<div><br>
<br>
</div>
<div><br>
</div>
<div><br>
</div>
</div>
<br>
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