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<p><span style="background-color: rgb(255, 255, 255); font-family: Calibri,Arial,Helvetica,sans-serif;">Dear WIEN2k colleagues,</span></p>
<p><span style="background-color: rgb(255, 255, 255); font-family: Calibri,Arial,Helvetica,sans-serif;"> The ghost bands are a problem, but I have not found how to get rid of them.</span></p>
<p><span style="font-family: Calibri,Arial,Helvetica,sans-serif;">++++++++++++++++++++++++<br>
<span style="background-color: rgb(255, 255, 255);"></span></span></p>
<p><span style="background-color: rgb(255, 255, 255); font-family: Calibri,Arial,Helvetica,sans-serif;">One simple example, cubic BaRuO3</span></p>
<p>Running with </p>
<p><span style="font-family: Calibri,Arial,Helvetica,sans-serif;"> runsp -so -orb<br>
<span style="background-color: rgb(255, 255, 255);"></span></span></p>
<p>When r*k=7 or 8 (k-points=100) it finishes without problem</p>
<p>but when it is increased to r*k=9</p>
<p>it stops in the first or second cycle at lapw2 with;</p>
<p>*************************</p>
<p><span style="font-family: Calibri,Arial,Helvetica,sans-serif;">LAPW2: semicore band-ranges too large<br>
(standard_in) 1: syntax error</span></p>
<p>-------------------------------------</p>
<p>I searched in the usersguide for ghost bands and found no answer for this problem.</p>
<p>I would suppose that the ghost bands would not depend on the quality of the calculation, that is, with r*k=6 or 10 or with k-points=100 or 1000.<br>
</p>
<p><br>
</p>
<p><span style="font-family: Calibri,Arial,Helvetica,sans-serif;"> Pablo de la Mora<br>
</span></p>
<p><br>
</p>
<p><span style="font-family: Calibri,Arial,Helvetica,sans-serif;">Below I put the struct, inso, inorb and indm files<br>
<span style="background-color: rgb(255, 255, 255);"></span></span></p>
<p><span style="font-family: Calibri,Arial,Helvetica,sans-serif;">---------------------------------------------------<br>
<span style="background-color: rgb(255, 255, 255);"></span></span></p>
<p><span style="background-color: rgb(255, 255, 255); font-family: Calibri,Arial,Helvetica,sans-serif;">BaRuO3.struct (without some lines)
<br>
P LATTICE,NONEQUIV.ATOMS: 4 <br>
MODE OF CALC=RELA unit=ang <br>
7.570057 7.570057 7.570057 90.00 90.00 90.00 <br>
ATOM -1: X=0.50000000 Y=0.50000000 Z=0.50000000<br>
Ba NPT= 781 R0=0.00001 RMT= 2.50 Z: 56.0 <br>
ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000<br>
Ru NPT= 781 R0=0.00001 RMT= 2.02 Z: 44.0 <br>
ATOM -3: X=0.50000000 Y=0.00000000 Z=0.00000000<br>
-3: X=0.00000000 Y=0.50000000 Z=0.00000000<br>
O NPT= 781 R0=0.00010 RMT= 1.74 Z: 8.0 </span></p>
<p>ATOM -4: X=0.00000000 Y=0.00000000 Z=0.50000000<br>
MULT= 1 ISPLIT=-2<br>
O NPT= 781 R0=0.00010 RMT= 1.74 Z: 8.0 <span style="background-color: rgb(255, 255, 255); font-family: Calibri,Arial,Helvetica,sans-serif;">
</span></p>
<p><span style="background-color: rgb(255, 255, 255); font-family: Calibri,Arial,Helvetica,sans-serif;"> 16 NUMBER OF SYMMETRY OPERATIONS</span></p>
<p><span style="background-color: rgb(255, 255, 255); font-family: Calibri,Arial,Helvetica,sans-serif;">-----------------------------------------------------</span></p>
<p>BaRuO3.inso (magnetic moment is at 001)<br>
<span style="background-color: rgb(255, 255, 255);"></span></p>
<p>WFFIL<br>
4 0 0 llmax,ipr,kpot<br>
-10 1.5 Emin, Emax<br>
0 0 1 h,k,l (direction of magnetization)<br>
0 number of atoms with RLO<br>
0 0 number of atoms without SO, atomnumbers<br>
<span style="background-color: rgb(255, 255, 255);"></span></p>
<p>------------------------------------------------------<br>
<span style="background-color: rgb(255, 255, 255);"></span></p>
<p>BaRuO3.inorb<br>
1 1 0 nmod, natorb, ipr<br>
PRATT 1.0 BROYD/PRATT, mixing<br>
2 1 2 iatom nlorb, lorb<br>
1 nsic 0..AMF, 1..SIC, 2..HFM<br>
0.0735 0.00 U=1 J (Ry) <br>
<span style="background-color: rgb(255, 255, 255);"></span></p>
<p>-------------------------------------------------------</p>
<p>BaRuO3.indm (.indmc)<br>
-12. Emin cutoff energy<br>
1 number of atoms for which density matrix is calculated<br>
2 1 2 dtto for 2nd atom, repeat NATOM times<br>
0 0 r-index, (l,s)index </p>
<p>--------------------------------------------------------<br>
<span style="background-color: rgb(255, 255, 255);"></span></p>
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