[Wien] Ghost bands - Cubic HfO2

[Hong Jiang]

Some time ago I did some calculations for cubic HfO2, but did not find 
any serious problems. In the beginning there was a Ghost-band warning, 
but the QTL-B value is not as high as that. I got rid of the warning by 
reducing the RMT value a little bit.  So it might be related to the RMT 
value. In my case, I used RMT(Hf)=2.0 and RMT(O)=1.80.


On 08/17/2009 12:43 PM, Laurence Marks wrote:
> 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
>>
>>
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>>
>>      
>
>
>
>    
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