[Wien] Ghost band error

[shamik chakrabarti]

But in that case also we are getting ghostband error...with GGA it is
running fine, while with GGA+U with U=9 eV for 4d of Sn....the ghostband
error appears with -1.56 ry for Sn-d in case.in1...what to do?

On Mon, 27 Jan 2020 at 15:42, Laurence Marks <laurence.marks at gmail.com>
wrote:

> 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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-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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