[Wien] QTL-B and "Eigenvalues Below..."

[Javad hashemifar]

please consider it as a speculation:
I guess you are using GGA for your calculations. It may make sense to check
whether such problem appears within LDA or not.

Javad Hashemifar


On Tue, Jul 29, 2008 at 9:19 AM, Stefaan Cottenier <
Stefaan.Cottenier at fys.kuleuven.be> wrote:

>
> Hello again,
>
> I have been too optimistic, yesterday. The reported problem
> ("eigenvalues below...") did indeed disappear when I modified the
> sphere radii and/or put deep semi-core states in the core, as reported
> yesterday. But when I applied the same modification to a Cu atom at a
> different site in Ge (a case that was working well with the old
> settings), exactly the same problem now appeared there...
>
> This happens, in the very first iteration, in a directory that was
> freshly initialized with not old files lingering around:
>
> an error message in lapw2_3.error: 'l2main' - QTL-B.GT.15.,
> Ghostbands, check scf files
>
> end of case.scf2_3 :
>
>    QTL-B VALUE .EQ. **********   in Band of energy   -5.71041   ATOM=
>    5   L=  2
>     Check for ghostbands or EIGENVALUES BELOW XX messages
>     Adjust your Energy-parameters or use -in1new switch, check RMTs  !!!
>
> But atom 5 (which is Ge) does not have states at that energy:
>
>   0.30    4  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
>  2   -1.82      0.010 CONT 1
>  2    0.30      0.000 CONT 1
>  0    0.30      0.000 CONT 1
>  1    0.30      0.000 CONT 1
>
> The only other element in the cell is Cu (ATOM 1), which has these
> linearization energies:
>
>   0.30    4  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
>  1    0.30      0.000 CONT 1
>  1   -5.36      0.005 STOP 1
>  2    0.30      0.010 CONT 1
>  0    0.30      0.000 CONT 1
>
> It looks like eigenstates for Cu and Ge are somehow interchanged by
> the error message...?
>
> The end of case.scf1_3 :
>
> :EIG00936:       1.9587652    1.9605022    1.9620300    1.9651681
>  1.9677904
> :EIG00941:       1.9709236    1.9759120    1.9783975    1.9822565
>  1.9843245
> :EIG00946:       1.9858109    1.9880890    1.9903135    1.9927309
>  1.9944311
>
> :EIG00951:       1.9963998    1.9968078    1.9992533
>             2 EIGENVALUES BELOW THE ENERGY   -9.00000
>        ********************************************************
>
> :KPT   :      NUMBER OF K-POINTS:     1
>
> All other case.scf1_* files have "0 eigenvalues below". And these are
> the deepest eigenvalues in case.scf1:
>
> :RKM  : MATRIX SIZE 5615LOs: 908  RKM= 6.53  WEIGHT= 8.00  PGR:
>        EIGENVALUES ARE:
> :EIG00001:      -4.9618775   -4.9618775   -4.9618749   -1.4433134
> -1.4425104
> :EIG00006:      -1.4425104   -1.4424955   -1.4415851   -1.4415851
> -1.4414788
> :EIG00011:      -1.4414788   -1.4414291   -1.4414284   -1.4412709
> -1.4412709
> :EIG00016:      -1.4411669   -1.4411669   -1.4410760   -1.4410224
> -1.4409746
>
> Here are the linearization energies that lapw1 determined (no in1new):
>
> For Cu:
>
>
>           ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  Cu1
> :e__0001: OVERALL ENERGY PARAMETER IS    0.3000
>           OVERALL BASIS SET ON ATOM IS LAPW
> :E1_0001: E( 1)=    0.3000
>              APW+lo
> :E1_0001: E( 1)=   -4.9650   E(BOTTOM)=   -4.995   E(TOP)=   -4.935
>              LOCAL ORBITAL
> :E2_0001: E( 2)=   -0.0450   E(BOTTOM)=   -0.270   E(TOP)=    0.180
>              APW+lo
> :E0_0001: E( 0)=    0.3000
>              APW+lo
>
> For Ge:
>
>           ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  Ge3
> :e__0004: OVERALL ENERGY PARAMETER IS    0.3000
>           OVERALL BASIS SET ON ATOM IS LAPW
> :E2_0004: E( 2)=   -1.4450   E(BOTTOM)=   -1.530   E(TOP)=   -1.360
>              APW+lo
> :E2_0004: E( 2)=    0.3000
>              LOCAL ORBITAL
> :E0_0004: E( 0)=    0.3000
>              APW+lo
> :E1_0004: E( 1)=    0.3000
>              APW+lo
>
> I used RKMax=6.53 (Kmax=3.00), and 4 k-points -- values that should be
> more than good enough for reasonable results. Changing the initial
> linearization energies did not help to the values reported case.scf1
> did not help.
>
> The real reason of this behaviour must lie elsewhere...?
>
> Stefaan
>
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>
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-- 
======================================
Seyed Javad Hashemifar, Ph.D.
current address:
Physics Department, University of Duisburg-Essen,
47057 Duisburg, Germany
Tel:+49 203 379 4743 Fax:+49 203 379 4742
permanent address:
Physics Department, Isfahan University of Technology
84154 Isfahan, Iran
Tel: +98 311 391 2375 Fax:+98 311 3912376
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