[Wien] Ghost band error

[Laurence Marks]

The ghostbands almost certainly arise because of the change you made to the
d-orbital linearization energy.

I strongly recommend that you stay with the default linearization energies
and don't adjust them yourself.

_____
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Sun, Jan 26, 2020, 23:27 shamik chakrabarti <shamik15041981 at gmail.com>
wrote:

> Dear Wien2k users,
>
>                                  We have successfully completed the
> simulation of SnS2 with GGA. However, the simulation show zero bandgap.
> Hence, we have applied U=9 eV ( Ref:
>
>  Phys. Chem. Chem. Phys., 2016, 18, 318) to 4d orbital of Sn.. The
> simulation then get stuck with ghostband error.
>
>
> We have modified the case.in1 file as below:
>
>
> WFFIL  EF=.129818581025   (WFFIL, WFPRI, ENFIL, SUPWF)
>   7.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
>   0.30    4  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
>  2   -0.15      0.002 CONT 1
>  2    0.30      0.000 CONT 1
>  0    0.30      0.000 CONT 1
>  1    0.30      0.000 CONT 1
>   0.30    3  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
>  0   -1.02      0.002 CONT 1
>  0    0.30      0.000 CONT 1
>  1    0.30      0.000 CONT 1
> K-VECTORS FROM UNIT:4   -9.0       1.5    57   emin / de (emax=Ef+de) /
> nband
>
> .
> In this file *we have changed the energy parameter of Sn d orbital from
> -1.56 to -0.2/-0.15.  *With this change the structural optimization by
> change in volume (with a:b:c
> =constant) and c/a optimization has run fine. However, with this optimized
> structure when we move on to run DOS, Ghost band appears as below:
>
> QTL-B VALUE .EQ.   27.87299 in Band of energy   0.11786  ATOM=    1  L=  2
>     Check for ghostbands or EIGENVALUES BELOW XX messages
>     Adjust your Energy-parameters for this ATOM and L (or use -in1new
> switch), check RMTs  !!!
>
>
> :WARN : QTL-B value eq.  27.87 in Band of energy   0.11786  ATOM=    1  L=
>  2
> :WARN : You should change the E-parameter for this atom and L-value in
> case.in1 (or try the -in1new switch)
>
>  I am sending the struct file with this mail.
>
> Looking forward to your reply eagerly.
>
> with regards,
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
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