[Wien] Ghost band error
Laurence Marks
laurence.marks at gmail.com
Mon Jan 27 11:31:04 CET 2020
Remove the U, I suspect it is unphysical. Probably it is not acting on the
full Sn d semicore states but in fact on the tails of the sulphur.
_____
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 Mon, Jan 27, 2020, 04:22 shamik chakrabarti <shamik15041981 at gmail.com>
wrote:
> 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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> Wien mailing list
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