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Dear Wien Users and Developers,<div><br></div><div>i am encountered with QTL-B error. Althought UG has that covered in FAQ , there is slight confusion i'm facing</div><div>the case.scf2 has </div><div><div><br></div><div><font face="Courier New" size="2">Energy to separate low and high energystates: -0.38613</font></div><div><font face="Courier New" size="2"><br></font></div><div><font face="Courier New" size="2">:NOE : NUMBER OF ELECTRONS = 212.000</font></div><div><font face="Courier New" size="2"><br></font></div><div><font face="Courier New" size="2">:FER : F E R M I - ENERGY(TETRAH.M.)= 0.45195</font></div></div><div><br></div><div>while the QTL-B error has the line: with <b>negative value of Energy</b></div><div><br></div><div><font face="Courier New"><font size="1"> QTL-B VALUE .EQ. 30.11787 in </font><b><font size="2">Band of energy -3.28095</font></b><font size="1"> ATOM= 7 L= 2</font></font></div><div><br></div><div>Inspection of case.in1c gives me this line, where the default energy parameter is positive as well as Fermi energy. it seems it has found the E (Top) & E(bottom).</div><div><br></div><div><font face="Courier New">:E2_0007: E( 2)= 0.1875 E(BOTTOM)= -0.035 E(TOP)= 0.410</font></div><div><br></div><div>the case discussed in UG has all the energy values having same sign but in this case, i'm confused.</div><div><br></div><div>one more thing, <span style="font-size: 10pt; ">the structure has reduced symmetry & </span><span style="font-size: 10pt; ">this Atom 7 is Mn as are Atom # 5, 6 & 8. but i only get problem for this Mn and not for any other. the values in case.in1c are same for all the four Mn ions. </span></div><div><span style="font-size: 10pt; "><br></span></div><div><span style="font-size: 10pt; ">please help me ,</span></div><div><span style="font-size: 10pt; "><br></span></div><div><span style="font-size: 10pt; ">Regards,</span></div><div><span style="font-size: 10pt; ">M. Arshad Farhan</span></div> </div></body>
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