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Dear stefaan,<div style="line-height: 17px; "><br style="color: rgb(42, 42, 42); font-family: 'Segoe UI', Tahoma, Verdana, Arial, sans-serif; background-color: rgb(255, 255, 255); "><div style="color: rgb(42, 42, 42); font-family: 'Segoe UI', Tahoma, Verdana, Arial, sans-serif; background-color: rgb(255, 255, 255); ">i checked my <b>case.in1c</b> file, it does not have any other line for L=2. </div><div style="color: rgb(42, 42, 42); font-family: 'Segoe UI', Tahoma, Verdana, Arial, sans-serif; background-color: rgb(255, 255, 255); "><br></div><div style="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></div><div style="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></div><div style="color: rgb(42, 42, 42); font-family: 'Segoe UI', Tahoma, Verdana, Arial, sans-serif; background-color: rgb(255, 255, 255); "><div><font face="Courier New" style="line-height: normal; "> 0.30 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)</font></div><div><font face="Courier New" style="line-height: normal; "> 1 0.30 0.000 CONT 1</font></div><div><font face="Courier New" style="line-height: normal; "> 1 -3.20 0.001 STOP 1</font></div><div><font face="Courier New" style="line-height: normal; "> 2 0.30 0.005 CONT 1</font></div><div><font face="Courier New" style="line-height: normal; "> 0 0.30 0.000 CONT 1</font></div></div><div style="color: rgb(42, 42, 42); font-family: 'Segoe UI', Tahoma, Verdana, Arial, sans-serif; background-color: rgb(255, 255, 255); "><div><font face="Courier New" style="line-height: normal; "> 0.30 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)</font></div><div><font face="Courier New" style="line-height: normal; "> 1 0.30 0.000 CONT 1</font></div><div><font face="Courier New" style="line-height: normal; "> 1 -3.20 0.001 STOP 1</font></div><div><font face="Courier New" style="line-height: normal; "> 2 0.30 0.005 CONT 1</font></div><div><font face="Courier New" style="line-height: normal; "> 0 0.30 0.000 CONT 1</font></div></div><div style="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></div><div style="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></div><div style="color: rgb(42, 42, 42); font-family: 'Segoe UI', Tahoma, Verdana, Arial, sans-serif; background-color: rgb(255, 255, 255); "><br></div><div style="color: rgb(42, 42, 42); font-family: 'Segoe UI', Tahoma, Verdana, Arial, sans-serif; background-color: rgb(255, 255, 255); ">also the output file <b>case.scf1up</b> has it:</div><div style="color: rgb(42, 42, 42); font-family: 'Segoe UI', Tahoma, Verdana, Arial, sans-serif; background-color: rgb(255, 255, 255); "><br></div><div style="color: rgb(42, 42, 42); font-family: 'Segoe UI', Tahoma, Verdana, Arial, sans-serif; background-color: rgb(255, 255, 255); "><div> <font face="Courier New" style="line-height: normal; "> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mn3</font></div><div><font face="Courier New" style="line-height: normal; ">:e__0007: OVERALL ENERGY PARAMETER IS 0.3000</font></div><div><font face="Courier New" style="line-height: normal; "> OVERALL BASIS SET ON ATOM IS LAPW</font></div><div><font face="Courier New" style="line-height: normal; ">:E1_0007: E( 1)= 0.3000</font></div><div><font face="Courier New" style="line-height: normal; "> APW+lo</font></div><div><font face="Courier New" style="line-height: normal; ">:E1_0007: E( 1)= -3.2885 E(BOTTOM)= -3.322 E(TOP)= -3.255</font></div><div><font face="Courier New" style="line-height: normal; "> LOCAL ORBITAL</font></div><div><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><font face="Courier New" style="line-height: normal; "> APW+lo</font></div><div><font face="Courier New" style="line-height: normal; ">:E0_0007: E( 0)= 0.3000</font></div><div><font face="Courier New" style="line-height: normal; "> APW+lo</font></div><div><br></div></div><div style="color: rgb(42, 42, 42); font-family: 'Segoe UI', Tahoma, Verdana, Arial, sans-serif; background-color: rgb(255, 255, 255); ">hope you can guide me further.</div><div style="color: rgb(42, 42, 42); font-family: 'Segoe UI', Tahoma, Verdana, Arial, sans-serif; background-color: rgb(255, 255, 255); ">Regards,</div><div style="color: rgb(42, 42, 42); font-family: 'Segoe UI', Tahoma, Verdana, Arial, sans-serif; background-color: rgb(255, 255, 255); ">M. Arshad Farhan</div><br class="Apple-interchange-newline"></div><div style="line-height: 17px; "><br></div><div style="line-height: 17px; "><br></div><br><div><div id="SkyDrivePlaceholder"></div>> Date: Wed, 4 Jul 2012 09:06:24 +0200<br>> From: Stefaan.Cottenier@UGent.be<br>> To: wien@zeus.theochem.tuwien.ac.at<br>> Subject: Re: [Wien] QTL-B Error<br>> <br>> <br>> Your E( 2)=0.1875 is a valence state, while the qtl-b error at -3.28 Ry <br>> is for a semicore state. There should be another line for atom 7 in your <br>> case.in1 with L=2, and with a strongly negative linearization energy. <br>> Change it to -3.2, and see whether the problem has gone.<br>> <br>> Stefaan<br>> <br>> <br>> <br>> On 4/07/2012 7:54, εΝεΟ ΗΡΤΟ αΡΝΗζ wrote:<br>> > Dear Wien Users and Developers,<br>> ><br>> > i am encountered with QTL-B error. Althought UG has that covered in FAQ<br>> > , there is slight confusion i'm facing<br>> > the case.scf2 has<br>> ><br>> > Energy to separate low and high energystates: -0.38613<br>> ><br>> > :NOE : NUMBER OF ELECTRONS = 212.000<br>> ><br>> > :FER : F E R M I - ENERGY(TETRAH.M.)= 0.45195<br>> ><br>> > while the QTL-B error has the line: with *negative value of Energy*<br>> ><br>> > QTL-B VALUE .EQ. 30.11787 in *Band of energy -3.28095* ATOM= 7<br>> > L= 2<br>> ><br>> > Inspection of case.in1c gives me this line, where the default energy<br>> > parameter is positive as well as Fermi energy. it seems it has found the<br>> > E (Top) & E(bottom).<br>> ><br>> > :E2_0007: E( 2)= 0.1875 E(BOTTOM)= -0.035 E(TOP)= 0.410<br>> ><br>> > the case discussed in UG has all the energy values having same sign but<br>> > in this case, i'm confused.<br>> ><br>> > one more thing, the structure has reduced symmetry & this Atom 7 is Mn<br>> > as are Atom # 5, 6 & 8. but i only get problem for this Mn and not for<br>> > any other. the values in case.in1c are same for all the four Mn ions.<br>> ><br>> > please help me ,<br>> ><br>> > Regards,<br>> > M. Arshad Farhan<br>> ><br>> ><br>> > _______________________________________________<br>> > Wien mailing list<br>> > Wien@zeus.theochem.tuwien.ac.at<br>> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br>> ><br>> <br>> <br>> _______________________________________________<br>> Wien mailing list<br>> Wien@zeus.theochem.tuwien.ac.at<br>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br></div> </div></body>
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