Dear stefaan,i checked my case.in1c file, it does not have any other line for L=2. . . .. . . 0.30 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 1 0.30 0.000 CONT 1 1 -3.20 0.001 STOP 1 2 0.30 0.005 CONT 1 0 0.30 0.000 CONT 1 0.30 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 1 0.30 0.000 CONT 1 1 -3.20 0.001 STOP 1 2 0.30 0.005 CONT 1 0 0.30 0.000 CONT 1. . .. . . also the output file case.scf1up has it: ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Mn3:e__0007: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW:E1_0007: E( 1)= 0.3000 APW+lo:E1_0007: E( 1)= -3.2885 E(BOTTOM)= -3.322 E(TOP)= -3.255 LOCAL ORBITAL:E2_0007: E( 2)= 0.1875 E(BOTTOM)= -0.035 E(TOP)= 0.410 APW+lo:E0_0007: E( 0)= 0.3000 APW+lo hope you can guide me further.Regards,M. Arshad Farhan
> Date: Wed, 4 Jul 2012 09:06:24 +0200 > From: Stefaan.Cottenier at UGent.be > To: wien at zeus.theochem.tuwien.ac.at > Subject: Re: [Wien] QTL-B Error > > > Your E( 2)=0.1875 is a valence state, while the qtl-b error at -3.28 Ry > is for a semicore state. There should be another line for atom 7 in your > case.in1 with L=2, and with a strongly negative linearization energy. > Change it to -3.2, and see whether the problem has gone. > > Stefaan > > > > On 4/07/2012 7:54, ???? ???? ????? wrote: > > Dear Wien Users and Developers, > > > > i am encountered with QTL-B error. Althought UG has that covered in FAQ > > , there is slight confusion i'm facing > > the case.scf2 has > > > > Energy to separate low and high energystates: -0.38613 > > > > :NOE : NUMBER OF ELECTRONS = 212.000 > > > > :FER : F E R M I - ENERGY(TETRAH.M.)= 0.45195 > > > > while the QTL-B error has the line: with *negative value of Energy* > > > > QTL-B VALUE .EQ. 30.11787 in *Band of energy -3.28095* ATOM= 7 > > L= 2 > > > > 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). > > > > :E2_0007: E( 2)= 0.1875 E(BOTTOM)= -0.035 E(TOP)= 0.410 > > > > the case discussed in UG has all the energy values having same sign but > > in this case, i'm confused. > > > > one more thing, the structure has reduced symmetry & 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. > > > > please help me , > > > > Regards, > > M. Arshad Farhan > > > > > > _______________________________________________ > > Wien mailing list > > Wien at zeus.theochem.tuwien.ac.at > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120705/09b8da95/attachment.htm>