<p> Dear Wien2k community,</p>
<div>I am working on Spinels cubic compounds, but the problem is the large under estimation of the bandgap. The follwing is the structure of ZnAl2O4 is it corect, and my next question is how to optimize the vallue of internal parametre U in spinel compounds. plz any body help.</div>
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<p style="MARGIN: 0in 0in 0pt" class="MsoPlainText"><span style="FONT-FAMILY: 'Courier New'"><font size="3">Title<span style="mso-spacerun: yes"> </span><br>
F<span style="mso-spacerun: yes"> </span>LATTICE,NONEQUIV.ATOMS:<span style="mso-spacerun: yes"> </span>3 227 Fd-3m<span style="mso-spacerun: yes"> </span><br>MODE OF CALC=RELA unit=ang<span style="mso-spacerun: yes"> </span><br>
<span style="mso-spacerun: yes"> </span>15.436571 15.436571 15.436571 90.000000 90.000000 90.000000<span style="mso-spacerun: yes"> </span><br>ATOM<span style="mso-spacerun: yes"> </span>-1: X=0.50000000 Y=0.00000000 Z=0.00000000<br>
<span style="mso-spacerun: yes"> </span>MULT= 4<span style="mso-spacerun: yes"> </span>ISPLIT= 4<br><span style="mso-spacerun: yes"> </span>-1: X=0.25000000 Y=0.25000000 Z=0.50000000<br><span style="mso-spacerun: yes"> </span>-1: X=0.75000000 Y=0.50000000 Z=0.75000000<br>
<span style="mso-spacerun: yes"> </span>-1: X=0.00000000 Y=0.75000000 Z=0.25000000<br>Al1<span style="mso-spacerun: yes"> </span>NPT=<span style="mso-spacerun: yes"> </span>781<span style="mso-spacerun: yes"> </span>R0=0.00010000 RMT=<span style="mso-spacerun: yes"> </span>1.9200<span style="mso-spacerun: yes"> </span>Z: 13.0<span style="mso-spacerun: yes"> </span><br>
LOCAL ROT MATRIX:<span style="mso-spacerun: yes"> </span>0.4082483-0.7071068 0.5773503<br><span style="mso-spacerun: yes"> </span>0.4082483 0.7071068 0.5773503<br><span style="mso-spacerun: yes"> </span>-0.8164966 0.0000000 0.5773503<br>
ATOM<span style="mso-spacerun: yes"> </span>2: X=0.12500000 Y=0.12500000 Z=0.12500000<br><span style="mso-spacerun: yes"> </span>MULT= 2<span style="mso-spacerun: yes"> </span>ISPLIT= 2<br><span style="mso-spacerun: yes"> </span>2: X=0.87500000 Y=0.37500000 Z=0.37500000<br>
Zn1<span style="mso-spacerun: yes"> </span>NPT=<span style="mso-spacerun: yes"> </span>781<span style="mso-spacerun: yes"> </span>R0=0.00005000 RMT=<span style="mso-spacerun: yes"> </span>1.7600<span style="mso-spacerun: yes"> </span>Z: 30.0<span style="mso-spacerun: yes"> </span><br>
LOCAL ROT MATRIX:<span style="mso-spacerun: yes"> </span>1.0000000 0.0000000 0.0000000<br><span style="mso-spacerun: yes"> </span>0.0000000 1.0000000 0.0000000<br><span style="mso-spacerun: yes"> </span>0.0000000 0.0000000 1.0000000<br>
ATOM<span style="mso-spacerun: yes"> </span>-3: X=0.75000000 Y=0.25000000 Z=0.25000000<br><span style="mso-spacerun: yes"> </span>MULT= 8<span style="mso-spacerun: yes"> </span>ISPLIT= 4<br><span style="mso-spacerun: yes"> </span>-3: X=0.00000000 Y=0.00000000 Z=0.75000000<br>
<span style="mso-spacerun: yes"> </span>-3: X=0.50000000 Y=0.75000000 Z=0.50000000<br><span style="mso-spacerun: yes"> </span>-3: X=0.25000000 Y=0.50000000 Z=0.00000000<br><span style="mso-spacerun: yes"> </span>-3: X=0.00000000 Y=0.00000000 Z=0.25000000<br>
<span style="mso-spacerun: yes"> </span>-3: X=0.75000000 Y=0.25000000 Z=0.75000000<br><span style="mso-spacerun: yes"> </span>-3: X=0.50000000 Y=0.75000000 Z=0.00000000<br><span style="mso-spacerun: yes"> </span><span style="mso-spacerun: yes"> </span>-3: X=0.25000000 Y=0.50000000 Z=0.50000000<br>
O 1<span style="mso-spacerun: yes"> </span>NPT=<span style="mso-spacerun: yes"> </span>781<span style="mso-spacerun: yes"> </span>R0=0.00010000 RMT=<span style="mso-spacerun: yes"> </span>1.5600<span style="mso-spacerun: yes"> </span>Z:<span style="mso-spacerun: yes"> </span>8.0<span style="mso-spacerun: yes"> </span><br>
LOCAL ROT MATRIX:<span style="mso-spacerun: yes"> </span>0.4082483-0.7071068 0.5773503<br><span style="mso-spacerun: yes"> </span>0.4082483 0.7071068 0.5773503<br><span style="mso-spacerun: yes"> </span>-0.8164966 0.0000000 0.5773503<br>
<span style="mso-spacerun: yes"> </span>48<span style="mso-spacerun: yes"> </span>NUMBER OF SYMMETRY OPERATIONS<br><span style="mso-spacerun: yes"> </span>1 0 0 0.00000000<br><span style="mso-spacerun: yes"> </span>0 1 0 0.00000000<br>
<span style="mso-spacerun: yes"> </span>0 0 1 0.00000000<br><span style="mso-spacerun: yes"> </span>1<br>-1 0 0 0.75000000<br><span style="mso-spacerun: yes"> </span>0-1 0 0.25000000<br><span style="mso-spacerun: yes"> </span>0 0 1 0.50000000<br>
<span style="mso-spacerun: yes"> </span>2<br>-1 0 0 0.25000000<br><span style="mso-spacerun: yes"> </span>0 1 0 0.50000000<br><span style="mso-spacerun: yes"> </span>0 0-1 0.75000000<br><span style="mso-spacerun: yes"> </span>3<br>
<span style="mso-spacerun: yes"> </span>1 0 0 0.50000000<br><span style="mso-spacerun: yes"> </span>0-1 0 0.75000000<br><span style="mso-spacerun: yes"> </span>0 0-1 0.25000000<br><span style="mso-spacerun: yes"> </span>4<br>
<span style="mso-spacerun: yes"> </span>0 0 1 0.00000000<br><span style="mso-spacerun: yes"> </span>1 0 0 0.00000000<br><span style="mso-spacerun: yes"> </span>0 1 0 0.00000000<br><span style="mso-spacerun: yes"> </span>5<br>
<span style="mso-spacerun: yes"> </span>0 0 1 0.50000000<br>-1 0 0 0.75000000<br><span style="mso-spacerun: yes"> </span>0-1 0 0.25000000<br><span style="mso-spacerun: yes"> </span>6<br><span style="mso-spacerun: yes"> </span>0 0-1 0.75000000<br>
-1 0 0 0.25000000<br><span style="mso-spacerun: yes"> </span>0 1 0 0.50000000<br><span style="mso-spacerun: yes"> </span>7<br><span style="mso-spacerun: yes"> </span>0 0-1 0.25000000<br><span style="mso-spacerun: yes"> </span>1 0 0 0.50000000<br>
<span style="mso-spacerun: yes"> </span>0-1 0 0.75000000<br><span style="mso-spacerun: yes"> </span>8<br><span style="mso-spacerun: yes"> </span>0 1 0 0.00000000<br><span style="mso-spacerun: yes"> </span>0 0 1 0.00000000<br>
<span style="mso-spacerun: yes"> </span>1 0 0 0.00000000<br><span style="mso-spacerun: yes"> </span>9<br><span style="mso-spacerun: yes"> </span>0-1 0 0.25000000<br><span style="mso-spacerun: yes"> </span>0 0 1 0.50000000<br>
-1 0 0 0.75000000<br><span style="mso-spacerun: yes"> </span>10<br><span style="mso-spacerun: yes"> </span>0 1 0 0.50000000<br><span style="mso-spacerun: yes"> </span>0 0-1 0.75000000<br>-1 0 0 0.25000000<br><span style="mso-spacerun: yes"> </span>11<br>
<span style="mso-spacerun: yes"> </span>0-1 0 0.75000000<br><span style="mso-spacerun: yes"> </span>0 0-1 0.25000000<br><span style="mso-spacerun: yes"> </span>1 0 0 0.50000000<br><span style="mso-spacerun: yes"> </span>12<br>
<span style="mso-spacerun: yes"> </span>0 1 0 0.75000000<br><span style="mso-spacerun: yes"> </span>1 0 0 0.25000000<br><span style="mso-spacerun: yes"> </span>0 0-1 0.50000000<br><span style="mso-spacerun: yes"> </span>13<br>
<span style="mso-spacerun: yes"> </span>0-1 0 0.00000000<br>-1 0 0 0.00000000<br><span style="mso-spacerun: yes"> </span>0 0-1 0.00000000<br><span style="mso-spacerun: yes"> </span>14<br><span style="mso-spacerun: yes"> </span>0 1 0 0.25000000<br>
-1 0 0 0.50000000<br><span style="mso-spacerun: yes"> </span>0 0 1 0.75000000<br><span style="mso-spacerun: yes"> </span>15<br><span style="mso-spacerun: yes"> </span>0-1 0 0.50000000<br><span style="mso-spacerun: yes"> </span>1 0 0 0.75000000<br>
<span style="mso-spacerun: yes"> </span>0 0 1 0.25000000<br><span style="mso-spacerun: yes"> </span>16<br><span style="mso-spacerun: yes"> </span>1 0 0 0.75000000<br><span style="mso-spacerun: yes"> </span>0 0 1 0.25000000<br>
<span style="mso-spacerun: yes"> </span>0-1 0 0.50000000<br><span style="mso-spacerun: yes"> </span>17<br>-1 0 0 0.50000000<br><span style="mso-spacerun: yes"> </span>0 0 1 0.75000000<br><span style="mso-spacerun: yes"> </span>0 1 0 0.25000000<br>
<span style="mso-spacerun: yes"> </span>18<br>-1 0 0 0.00000000<br><span style="mso-spacerun: yes"> </span>0 0-1 0.00000000<br><span style="mso-spacerun: yes"> </span>0-1 0 0.00000000<br><span style="mso-spacerun: yes"> </span>19<br>
<span style="mso-spacerun: yes"> </span>1 0 0 0.25000000<br><span style="mso-spacerun: yes"> </span>0 0-1 0.50000000<br><span style="mso-spacerun: yes"> </span>0 1 0 0.75000000<br><span style="mso-spacerun: yes"> </span>20<br>
<span style="mso-spacerun: yes"> </span>0 0 1 0.75000000<br><span style="mso-spacerun: yes"> </span>0 1 0 0.25000000<br>-1 0 0 0.50000000<br><span style="mso-spacerun: yes"> </span>21<br><span style="mso-spacerun: yes"> </span>0 0 1 0.25000000<br>
<span style="mso-spacerun: yes"> </span>0-1 0 0.50000000<br><span style="mso-spacerun: yes"> </span>1 0 0 0.75000000<br><span style="mso-spacerun: yes"> </span>22<br><span style="mso-spacerun: yes"> </span>0 0-1 0.50000000<br>
<span style="mso-spacerun: yes"> </span>0 1 0 0.75000000<br><span style="mso-spacerun: yes"> </span>1 0 0 0.25000000<br><span style="mso-spacerun: yes"> </span>23<br><span style="mso-spacerun: yes"> </span>0 0-1 0.00000000<br>
<span style="mso-spacerun: yes"> </span>0-1 0 0.00000000<br>-1 0 0 0.00000000<br><span style="mso-spacerun: yes"> </span>24<br>-1 0 0 0.00000000<br><span style="mso-spacerun: yes"> </span>0-1 0 0.00000000<br><span style="mso-spacerun: yes"> </span>0 0-1 0.00000000<br>
<span style="mso-spacerun: yes"> </span>25<br><span style="mso-spacerun: yes"> </span>1 0 0 0.25000000<br><span style="mso-spacerun: yes"> </span>0 1 0 0.75000000<br><span style="mso-spacerun: yes"> </span>0 0-1 0.50000000<br>
<span style="mso-spacerun: yes"> </span>26<br><span style="mso-spacerun: yes"> </span>1 0 0 0.75000000<br><span style="mso-spacerun: yes"> </span>0-1 0 0.50000000<br><span style="mso-spacerun: yes"> </span>0 0 1 0.25000000<br>
<span style="mso-spacerun: yes"> </span>27<br>-1 0 0 0.50000000<br><span style="mso-spacerun: yes"> </span>0 1 0 0.25000000<br><span style="mso-spacerun: yes"> </span>0 0 1 0.75000000<br><span style="mso-spacerun: yes"> </span>28<br>
<span style="mso-spacerun: yes"> </span>0 0-1 0.00000000<br>-1 0 0 0.00000000<br><span style="mso-spacerun: yes"> </span>0-1 0 0.00000000<br><span style="mso-spacerun: yes"> </span>29<br><span style="mso-spacerun: yes"> </span>0 0-1 0.50000000<br>
<span style="mso-spacerun: yes"> </span>1 0 0 0.25000000<br><span style="mso-spacerun: yes"> </span>0 1 0 0.75000000<br><span style="mso-spacerun: yes"> </span>30<br><span style="mso-spacerun: yes"> </span>0 0 1 0.25000000<br>
<span style="mso-spacerun: yes"> </span>1 0 0 0.75000000<br><span style="mso-spacerun: yes"> </span>0-1 0 0.50000000<br><span style="mso-spacerun: yes"> </span>31<br><span style="mso-spacerun: yes"> </span>0 0 1 0.75000000<br>
-1 0 0 0.50000000<br><span style="mso-spacerun: yes"> </span>0 1 0 0.25000000<br><span style="mso-spacerun: yes"> </span>32<br><span style="mso-spacerun: yes"> </span>0-1 0 0.00000000<br><span style="mso-spacerun: yes"> </span>0 0-1 0.00000000<br>
-1 0 0 0.00000000<br><span style="mso-spacerun: yes"> </span>33<br><span style="mso-spacerun: yes"> </span>0 1 0 0.75000000<br><span style="mso-spacerun: yes"> </span>0 0-1 0.50000000<br><span style="mso-spacerun: yes"> </span>1 0 0 0.25000000<br>
<span style="mso-spacerun: yes"> </span>34<br><span style="mso-spacerun: yes"> </span>0-1 0 0.50000000<br><span style="mso-spacerun: yes"> </span>0 0 1 0.25000000<br><span style="mso-spacerun: yes"> </span>1 0 0 0.75000000<br>
<span style="mso-spacerun: yes"> </span>35<br><span style="mso-spacerun: yes"> </span>0 1 0 0.25000000<br><span style="mso-spacerun: yes"> </span>0 0 1 0.75000000<br>-1 0 0 0.50000000<br><span style="mso-spacerun: yes"> </span>36<br>
<span style="mso-spacerun: yes"> </span>0-1 0 0.25000000<br>-1 0 0 0.75000000<br><span style="mso-spacerun: yes"> </span>0 0 1 0.50000000<br><span style="mso-spacerun: yes"> </span>37<br><span style="mso-spacerun: yes"> </span>0 1 0 0.00000000<br>
<span style="mso-spacerun: yes"> </span>1 0 0 0.00000000<br><span style="mso-spacerun: yes"> </span>0 0 1 0.00000000<br><span style="mso-spacerun: yes"> </span>38<br><span style="mso-spacerun: yes"> </span>0-1 0 0.75000000<br>
<span style="mso-spacerun: yes"> </span>1 0 0 0.50000000<br><span style="mso-spacerun: yes"> </span>0 0-1 0.25000000<br><span style="mso-spacerun: yes"> </span>39<br><span style="mso-spacerun: yes"> </span>0 1 0 0.50000000<br>
-1 0 0 0.25000000<br><span style="mso-spacerun: yes"> </span>0 0-1 0.75000000<br><span style="mso-spacerun: yes"> </span>40<br>-1 0 0 0.25000000<br><span style="mso-spacerun: yes"> </span>0 0-1 0.75000000<br><span style="mso-spacerun: yes"> </span>0 1 0 0.50000000<br>
<span style="mso-spacerun: yes"> </span>41<br><span style="mso-spacerun: yes"> </span>1 0 0 0.50000000<br><span style="mso-spacerun: yes"> </span>0 0-1 0.25000000<br><span style="mso-spacerun: yes"> </span>0-1 0 0.75000000<br>
<span style="mso-spacerun: yes"> </span>42<br><span style="mso-spacerun: yes"> </span>1 0 0 0.00000000<br><span style="mso-spacerun: yes"> </span>0 0 1 0.00000000<br><span style="mso-spacerun: yes"> </span>0 1 0 0.00000000<br>
<span style="mso-spacerun: yes"> </span>43<br>-1 0 0 0.75000000<br><span style="mso-spacerun: yes"> </span>0 0 1 0.50000000<br><span style="mso-spacerun: yes"> </span>0-1 0 0.25000000<br><span style="mso-spacerun: yes"> </span>44<br>
<span style="mso-spacerun: yes"> </span>0 0-1 0.25000000<br><span style="mso-spacerun: yes"> </span>0-1 0 0.75000000<br><span style="mso-spacerun: yes"> </span>1 0 0 0.50000000<br><span style="mso-spacerun: yes"> </span>45<br>
<span style="mso-spacerun: yes"> </span>0 0-1 0.75000000<br><span style="mso-spacerun: yes"> </span>0 1 0 0.50000000<br>-1 0 0 0.25000000<br><span style="mso-spacerun: yes"> </span>46<br><span style="mso-spacerun: yes"> </span>0 0 1 0.50000000<br>
<span style="mso-spacerun: yes"> </span>0-1 0 0.25000000<br>-1 0 0 0.75000000<br><span style="mso-spacerun: yes"> </span>47<br><span style="mso-spacerun: yes"> </span>0 0 1 0.00000000<br><span style="mso-spacerun: yes"> </span>0 1 0 0.00000000<br>
<span style="mso-spacerun: yes"> </span>1 0 0 0.00000000<br><span style="mso-spacerun: yes"> </span>48</font><br></span></p></div>
<p><br>Imad Khan<br>Ph.D Scholar Material Modeling Lab<br>Hazara University, Pakistan</p>