[Wien] Ghost band error
Laurence Marks
laurence.marks at gmail.com
Mon Jan 27 14:27:48 CET 2020
1) Use runsp_c.
2) First converge with U=7, then increase.
3) Reduce your RMTs by a further 5-10%.
4) Look at the PBE/mBJ DOS to see what is going wrong, don't just look at
the 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, 05:13 shamik chakrabarti <shamik15041981 at gmail.com>
wrote:
>
>
> 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
>>>>>>> _______________________________________________
>>>>>>> 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
>>> _______________________________________________
>>> 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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