[Wien] Ghost band error
shamik chakrabarti
shamik15041981 at gmail.com
Mon Jan 27 11:36:12 CET 2020
Again, in that case we are not getting accurate band gap. With GGA it is
metallic while the reported value is 2.2 eV with VASP....I have also tried
mbj, however it gives 0.278 eV
On Mon, 27 Jan 2020 at 16:01, Laurence Marks <laurence.marks at gmail.com>
wrote:
> 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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>>>> Wien mailing list
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>>
>>
>> --
>> Dr. Shamik Chakrabarti
>> Research Fellow
>> Department of Physics
>> Indian Institute of Technology Patna
>> Bihta-801103
>> Patna
>> Bihar, India
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>>
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>>
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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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