[Wien] QTL-B Error

[محمد ارشد فرحان]

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, محمد ارشد فرحان 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
> >
> >
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> > Wien at zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >
> 
> 
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