[Wien] Ghost band error
shamik chakrabarti
shamik15041981 at gmail.com
Mon Jan 27 11:55:35 CET 2020
With GGA+U with U = 7eV & -1.56 Ry for Sn d in case.in1 we are not getting
any Ghostband error...however, with U=8 or 9 eV we are getting the
Ghostband error. Again, with U=7 eV we are getting 1.43 eV band gap which
is an underestimation with respect to earlier calculation in VASP...........
On Mon, 27 Jan 2020 at 16:06, shamik chakrabarti <shamik15041981 at gmail.com>
wrote:
> 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
>>>>> _______________________________________________
>>>>> 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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>
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
>
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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