[Wien] QTL-B Error

[Stefaan Cottenier]

> i checked my *case.in1c* file, it does not have any other line for L=2.

However, you have L=1 lines with energies that are near to the value for 
which you got the QTL-B error for L=2 (-3.20 Ry). That should not 
happen. Something else is definitely wrong. Bad RMT-values? (did you 
accept the proposal of setrmt_lapw during initialization?)

* check your RMT's, if appropriate
* reinitialize
* use -in1ef right from the beginning

Stefaan



>
> .     .     .
> .     .     .
>    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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>  >
>  >
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