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<P ALIGN=JUSTIFY><FONT FACE="Times New Roman">Dear users:</FONT></P>
<P ALIGN=JUSTIFY><FONT FACE="Times New Roman"> Does anyone know if there is a way in Wien2k to selectively move down (Zakharov, Cohen, Louie: P.R.B 50,10780 (1994)) high-lying semiconductor d-levels, or put them into the core? The effect of high lying d-levels is caused by the well-known LDA underbinding of d-levels (Aryasetiawan: P.R.B 54,17564 (1996), Cervantes, Cohen: P.R.B 54,17585 (1996), Delin: P.R.B 65,153205-1 (2002)).</FONT></P>
<P ALIGN=JUSTIFY><FONT FACE="Times New Roman"> As far as I can see, the use of the core-valence separating energy does not allow me to pick out the d-levels individually. </FONT></P>
<P ALIGN=JUSTIFY><FONT FACE="Times New Roman"> I have attached the case.struct file for an example with HgTe, where I used</FONT></P>
<P ALIGN=JUSTIFY><FONT FACE="Times New Roman"> </FONT></P>
<P ALIGN=JUSTIFY><FONT FACE="Times New Roman">GGA-96 with cut-off energy -6.0 Ry</FONT></P>
<P ALIGN=JUSTIFY><FONT FACE="Times New Roman">run_lapw -so -ec 0.0001 -NI</FONT></P>
<P ALIGN=JUSTIFY><FONT FACE="Times New Roman">and Tasks>>Bandstructure with </FONT></P>
<P ALIGN=JUSTIFY><FONT FACE="Times New Roman">x spaghetti -so</FONT></P>
<P ALIGN=JUSTIFY><FONT FACE="Times New Roman">Best regards</FONT></P>
<P ALIGN=JUSTIFY><FONT FACE="Times New Roman">Asta Villanger</FONT></P>
<BR>
<P ALIGN=JUSTIFY><FONT FACE="Times New Roman">case.struct file:</FONT></P>
<P><SPAN LANG="en-gb"><FONT FACE="Times New Roman">HgTe </FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman">F LATTICE,NONEQUIV.ATOMS: 2 </FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman">MODE OF CALC=RELA unit=bohr </FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman"> 12.264330 12.264330 12.264330 90.000000 90.000000 90.000000 </FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman">ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman"> MULT= 1 ISPLIT= 2</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman">Hg1 NPT= 781 R0=0.00010000 RMT= 2.5700 Z: 80.0 </FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman">LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman"> 0.0000000 1.0000000 0.0000000</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman"> 0.0000000 0.0000000 1.0000000</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman">ATOM 2: X=0.25000000 Y=0.25000000 Z=0.25000000</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman"> MULT= 1 ISPLIT= 2</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman">Te1 NPT= 781 R0=0.00010000 RMT= 2.5700 Z: 52.0 </FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman">LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman"> 0.0000000 1.0000000 0.0000000</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman"> 0.0000000 0.0000000 1.0000000</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman"> 24 NUMBER OF SYMMETRY OPERATIONS</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman"> 1 0 0 0.0000000</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman"> 0-1 0 0.0000000</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman"> 0 0-1 0.0000000</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman"> 1</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman"> 1 0 0 0.0000000</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman"> 0 0-1 0.0000000</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman"> 0-1 0 0.0000000</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman"> 2</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman"> 0 1 0 0.0000000</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman">-1 0 0 0.0000000</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman"> 0 0-1 0.0000000</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman"> 3</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman"> 0 0 1 0.0000000</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman">-1 0 0 0.0000000</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman"> 0-1 0 0.0000000</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman"> 4</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman"> 0 1 0 0.0000000</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman"> 0 0-1 0.0000000</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman">-1 0 0 0.0000000</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman"> 5</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman"> 0 0 1 0.0000000</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman"> 0-1 0 0.0000000</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman">-1 0 0 0.0000000</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman"> 6</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman"> 0-1 0 0.0000000</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman"> 1 0 0 0.0000000</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman"> 0 0-1 0.0000000</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman"> 7</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman"> 0 0-1 0.0000000</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman"> 1 0 0 0.0000000</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman"> 0-1 0 0.0000000</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman"> 8</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman">-1 0 0 0.0000000</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman"> 0 1 0 0.0000000</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman"> 0 0-1 0.0000000</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman"> 9</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman">-1 0 0 0.0000000</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman"> 0 0 1 0.0000000</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman"> 0-1 0 0.0000000</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman"> 10</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman"> 0-1 0 0.0000000</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman"> 0 0-1 0.0000000</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman"> 1 0 0 0.0000000</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman"> 11</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman"> 0 0-1 0.0000000</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman"> 0-1 0 0.0000000</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman"> 1 0 0 0.0000000</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman"> 12</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman"> 0 0 1 0.0000000</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman"> 0 1 0 0.0000000</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman"> 1 0 0 0.0000000</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman"> 13</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman"> 0 1 0 0.0000000</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman"> 0 0 1 0.0000000</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman"> 1 0 0 0.0000000</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman"> 14</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman">-1 0 0 0.0000000</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman"> 0 0-1 0.0000000</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman"> 0 1 0 0.0000000</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman"> 15</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman">-1 0 0 0.0000000</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman"> 0-1 0 0.0000000</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman"> 0 0 1 0.0000000</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman"> 16</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman"> 0 0 1 0.0000000</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman"> 1 0 0 0.0000000</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman"> 0 1 0 0.0000000</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman"> 17</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman"> 0 1 0 0.0000000</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman"> 1 0 0 0.0000000</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman"> 0 0 1 0.0000000</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman"> 18</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman"> 0 0-1 0.0000000</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman"> 0 1 0 0.0000000</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman">-1 0 0 0.0000000</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman"> 19</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman"> 0-1 0 0.0000000</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman"> 0 0 1 0.0000000</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman">-1 0 0 0.0000000</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman"> 20</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman"> 0 0-1 0.0000000</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman">-1 0 0 0.0000000</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman"> 0 1 0 0.0000000</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman"> 21</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman"> 0-1 0 0.0000000</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman">-1 0 0 0.0000000</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman"> 0 0 1 0.0000000</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman"> 22</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman"> 1 0 0 0.0000000</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman"> 0 0 1 0.0000000</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman"> 0 1 0 0.0000000</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman"> 23</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman"> 1 0 0 0.0000000</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman"> 0 1 0 0.0000000</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman"> 0 0 1 0.0000000</FONT></SPAN>
<BR><SPAN LANG="en-gb"><FONT FACE="Times New Roman"> 24</FONT></SPAN>
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