<html>
<head>
<style><!--
.hmmessage P
{
margin:0px;
padding:0px
}
body.hmmessage
{
font-size: 10pt;
font-family:Tahoma
}
--></style></head>
<body class='hmmessage'><div dir='ltr'>
<div><br></div><div><span style="color: rgb(42, 42, 42); font-family: 'Segoe UI', Tahoma, Verdana, Arial, sans-serif; line-height: 17px; background-color: rgb(255, 255, 255); ">Dear Wien Users and Developers,</span><div style="line-height: 17px; color: rgb(42, 42, 42); font-family: 'Segoe UI', Tahoma, Verdana, Arial, sans-serif; background-color: rgb(255, 255, 255); "><br></div><div style="line-height: 17px; color: rgb(42, 42, 42); font-family: 'Segoe UI', Tahoma, Verdana, Arial, sans-serif; background-color: rgb(255, 255, 255); ">i am encountered with QTL-B error. Althought UG has that covered in FAQ , there is slight confusion i'm facing</div><div style="line-height: 17px; color: rgb(42, 42, 42); font-family: 'Segoe UI', Tahoma, Verdana, Arial, sans-serif; background-color: rgb(255, 255, 255); ">the case.scf2 has </div><div style="line-height: 17px; color: rgb(42, 42, 42); font-family: 'Segoe UI', Tahoma, Verdana, Arial, sans-serif; background-color: rgb(255, 255, 255); "><div><br></div><div><font face="Courier New" size="2" style="line-height: normal; ">Energy to separate low and high energystates: -0.38613</font></div><div><font face="Courier New" size="2" style="line-height: normal; "><br style="line-height: 17px; "></font></div><div><font face="Courier New" size="2" style="line-height: normal; ">:NOE : NUMBER OF ELECTRONS = 212.000</font></div><div><font face="Courier New" size="2" style="line-height: normal; "><br style="line-height: 17px; "></font></div><div><font face="Courier New" size="2" style="line-height: normal; ">:FER : F E R M I - ENERGY(TETRAH.M.)= 0.45195</font></div></div><div style="line-height: 17px; color: rgb(42, 42, 42); font-family: 'Segoe UI', Tahoma, Verdana, Arial, sans-serif; background-color: rgb(255, 255, 255); "><br></div><div style="line-height: 17px; color: rgb(42, 42, 42); font-family: 'Segoe UI', Tahoma, Verdana, Arial, sans-serif; background-color: rgb(255, 255, 255); ">while the QTL-B error has the line: with <b>negative value of Energy</b></div><div style="line-height: 17px; color: rgb(42, 42, 42); font-family: 'Segoe UI', Tahoma, Verdana, Arial, sans-serif; background-color: rgb(255, 255, 255); "><br></div><div style="line-height: 17px; color: rgb(42, 42, 42); font-family: 'Segoe UI', Tahoma, Verdana, Arial, sans-serif; background-color: rgb(255, 255, 255); "><font face="Courier New" style="line-height: normal; "><font size="1"> QTL-B VALUE .EQ. 30.11787 in </font><b style="line-height: 17px; "><font size="2" style="line-height: normal; ">Band of energy -3.28095</font></b><font size="1"> ATOM= 7 L= 2</font></font></div><div style="line-height: 17px; color: rgb(42, 42, 42); font-family: 'Segoe UI', Tahoma, Verdana, Arial, sans-serif; background-color: rgb(255, 255, 255); "><br></div><div style="line-height: 17px; color: rgb(42, 42, 42); font-family: 'Segoe UI', Tahoma, Verdana, Arial, sans-serif; background-color: rgb(255, 255, 255); ">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 style="line-height: 17px; color: rgb(42, 42, 42); font-family: 'Segoe UI', Tahoma, Verdana, Arial, sans-serif; background-color: rgb(255, 255, 255); "><br></div><div style="line-height: 17px; color: rgb(42, 42, 42); font-family: 'Segoe UI', Tahoma, Verdana, Arial, sans-serif; background-color: rgb(255, 255, 255); "><font face="Courier New" style="line-height: normal; ">:E2_0007: E( 2)= 0.1875 E(BOTTOM)= -0.035 E(TOP)= 0.410</font></div><div style="line-height: 17px; color: rgb(42, 42, 42); font-family: 'Segoe UI', Tahoma, Verdana, Arial, sans-serif; background-color: rgb(255, 255, 255); "><br></div><div style="line-height: 17px; color: rgb(42, 42, 42); font-family: 'Segoe UI', Tahoma, Verdana, Arial, sans-serif; background-color: rgb(255, 255, 255); ">the case discussed in UG has all the energy values having same sign but in this case, i'm confused.</div><div style="line-height: 17px; color: rgb(42, 42, 42); font-family: 'Segoe UI', Tahoma, Verdana, Arial, sans-serif; background-color: rgb(255, 255, 255); "><br></div><div style="line-height: 17px; color: rgb(42, 42, 42); font-family: 'Segoe UI', Tahoma, Verdana, Arial, sans-serif; background-color: rgb(255, 255, 255); ">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 style="line-height: 17px; color: rgb(42, 42, 42); font-family: 'Segoe UI', Tahoma, Verdana, Arial, sans-serif; background-color: rgb(255, 255, 255); "><span style="font-size: 10pt; "><br></span></div><div style="line-height: 17px; color: rgb(42, 42, 42); font-family: 'Segoe UI', Tahoma, Verdana, Arial, sans-serif; background-color: rgb(255, 255, 255); "><span style="font-size: 10pt; ">please help me ,</span></div><div style="line-height: 17px; color: rgb(42, 42, 42); font-family: 'Segoe UI', Tahoma, Verdana, Arial, sans-serif; background-color: rgb(255, 255, 255); "><span style="font-size: 10pt; "><br></span></div><div style="line-height: 17px; color: rgb(42, 42, 42); font-family: 'Segoe UI', Tahoma, Verdana, Arial, sans-serif; background-color: rgb(255, 255, 255); "><span style="font-size: 10pt; ">Regards,</span></div><div style="line-height: 17px; color: rgb(42, 42, 42); font-family: 'Segoe UI', Tahoma, Verdana, Arial, sans-serif; background-color: rgb(255, 255, 255); "><span style="font-size: 10pt; ">M. Arshad Farhan</span></div></div><div><br></div> </div></body>
</html>