[Wien] QTL-B Error

[Stefaan Cottenier]

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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