[Wien] Ghost band error
shamik chakrabarti
shamik15041981 at gmail.com
Mon Jan 27 12:12:42 CET 2020
On Mon, 27 Jan 2020 at 16:23, Laurence Marks <laurence.marks at gmail.com>
wrote:
> Having a metal rather than an insulator is more of an issue than the gap.
>
> 1) Are you using runsp_c ? The system should not be magnetic, so it will
> be both faster and more stable.
>
No...I am using spin polarization
> 2) First converge with PBE, then turn +U on. Maybe only use 5 eV first.
> Test versus the U value.
>
With PBE there is huge underestimation of lattice parameter (by 1.1
Angstorm)...while with PBE+U there is less overestimation (by 0.5 Angstorm)
. I have seen with U = 7 eV there is no Ghostband error while with U=8 or 9
eV there is Ghostband error.
> 3) Reduce your RMTs by 5-10%. While larger values can be faster, they can
> also be less stable.
>
I have reduced RMT by 6% during structure optimization.
> 4) Look at the PBE/mBJ DOS to see what is going wrong.
>
PBE is giving metallic dos while mbj is giving 0.278 eV gap
>
> _____
> 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, 04:36 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
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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
>>>> _______________________________________________
>>>> 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
>> _______________________________________________
>> 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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