[Wien] Ghost bands - Cubic HfO2

[Laurence Marks]

If this is occurring in the very first cycle it is a bit harder to set
the case.in1 to avoid this. Maybe someone has done HfO2 so has a
specific suggestion; two that might work:
a) Switch the L=1 energies so the lower one is an lo, the higher
APW+lo, i.e. use
 1    0.30      0.000 CONT 1
 1   -2.16      0.002 CONT 1
b) Run just a single HfO2 cell (not a superstructure) and use this to
guide what the linearization energies should be.
c) Redo the initialization and make sure that you did not make a
mistake somewhere.

2009/8/16 Matthew Field <matthew.field at rmit.edu.au>:
> Dear Dr. Blaha and Wien2k users,
>
> I am running WIEN2k version 09.1 on an Australian supercomputer cluster VPAC.
>
> Ultimately I wish to use WIEN2k to calculate ELNES spectra for a variety of oxides using the TELNES package, but I am currently having problems with the scf cycle, which constantly returns QTL-B errors with ghost bands. I have tried solving the problem with the FAQ and with a few suggestions from the mailing list, but this hasn't worked.
>
> Attached to this mail are the following files:
> case.dayfile
> case.in1
> case.scf2
> case.struct
> lapw2.error
>
> I am currently trying to get a cubic HfO2 supercell structure to work. The calculation stops after a single scf cycle, with an error in lapw2. The lapw2.error file reads:
>
>  'l2main' - QTL-B.GT.15., Ghostbands, check scf files
>
> The message at the bottom of the case.scf2 file reads:
>
>   QTL-B VALUE .EQ.   50.63333   in Band of energy   -7.99540   ATOM=    2   L=  1
>    Check for ghostbands or EIGENVALUES BELOW XX messages
>    Adjust your Energy-parameters or use -in1new switch, check RMTs  !!!
>
>
> :WARN : QTL-B value eq.  50.63  in Band of energy  -7.99540   ATOM=    2   L=  1
> :WARN : You should change the E-parameter in case.in1 or use -in1new switch
>
> According to my structure, this would be the second Hafnium atom in the list.
>
> From scf2:
>
> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.61470
>
> So I have attempted to set the energy for this corresponding atom/orbital in case.in1 to a bit closer to the Fermi energy, but this has not solved any problems.
>
> My case.in1 file (unchanged, generated by init_lapw) reads:
>
> WFFIL        (WFPRI, SUPWF)
>  7.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
>  0.30    7  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
>  0    0.30      0.000 CONT 1
>  0   -4.62      0.001 STOP 1
>  1   -2.16      0.002 CONT 1
>  1    0.30      0.000 CONT 1
>  3    0.30      0.000 CONT 1
>  3   -0.87      0.002 CONT 1
>  2    0.30      0.005 CONT 1
>  0.30    7  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
>  0    0.30      0.000 CONT 1
>  0   -4.62      0.001 STOP 1
>  1   -2.16      0.002 CONT 1
>  1    0.30      0.000 CONT 1
>  3    0.30      0.000 CONT 1
>  3   -0.87      0.002 CONT 1
>  2    0.30      0.005 CONT 1
>  0.30    3  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
>  0   -1.53      0.002 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   -1.53      0.002 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   -1.53      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       2.0   149   red   emin/emax/nband
>
>
> With atoms:
> Hf
> Hf
> O
> O
> O
>
> Thank you very much for your time!
>
>
> Matthew Field
> Physics Dept.
> RMIT University
> Melbourne, Australia
>
>
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> Wien at zeus.theochem.tuwien.ac.at
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>
>



-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Chair, Commission on Electron Crystallography of IUCR
www.numis.northwestern.edu/
Electron crystallography is the branch of science that uses electron
scattering to study the structure of matter.