[Wien] Band gap not matching with materials project data
shamik chakrabarti
shamik15041981 at gmail.com
Wed Jun 7 17:33:28 CEST 2023
I have another question, should we use only 1 or 2 k-points?
On Wed, 7 Jun 2023 at 21:01, shamik chakrabarti <shamik15041981 at gmail.com>
wrote:
> Thank you Sir
>
> On Wed, 7 Jun 2023, 21:00 Peter Blaha, <peter.blaha at tuwien.ac.at> wrote:
>
>> Looks ok.
>>
>>
>> Am 07.06.2023 um 14:41 schrieb shamik chakrabarti:
>>
>> Dear Prof. Blaha,
>>
>> I am sending a cif file of diatomic N2 herewith
>> this email. Kindly suggest to me if it is right.
>>
>> with regards,
>>
>> On Wed, 7 Jun 2023 at 17:43, Peter Blaha <peter.blaha at tuwien.ac.at>
>> wrote:
>>
>>> You have to simulate a N2 molecule.
>>>
>>> Choose a box of about 205 bohr and put 2 N atoms at +/-z, such that
>>> their distance is about the experimental distance.
>>>
>>> Use identical RMT and RKMAX values when you simulate N2, C5N and
>>> graphite.
>>>
>>>
>>>
>>> Am 6/7/23 um 13:24 schrieb shamik chakrabarti:
>>> > I think I need to simulate the energy of diatomic nitrogen..but how to
>>> > do it?
>>> >
>>> > On Wed, 7 Jun 2023 at 16:17, shamik chakrabarti
>>> > <shamik15041981 at gmail.com <mailto:shamik15041981 at gmail.com>> wrote:
>>> >
>>> > Dear Prof. Blaha,
>>> >
>>> > I want to simulate the formation energy of C5N
>>> > (nitrogen doped monolayer graphene) with respect to the phase
>>> > separation between C6 & N. Which struct file of nitrogen then we
>>> > should choose?
>>> >
>>> > with regards,
>>> >
>>> > On Wed, 7 Jun 2023 at 16:00, Peter Blaha <peter.blaha at tuwien.ac.at
>>> > <mailto:peter.blaha at tuwien.ac.at>> wrote:
>>> >
>>> > Besides what Fabien answered:
>>> >
>>> > The magnetic moment is fortunately 6 uB, not 0.6. Each N
>>> > atom contributes obviously 3 electrons.
>>> >
>>> > If I interpret the website correctly, these are r2scan data,
>>> not
>>> > PBE anymore ???
>>> >
>>> >
>>> > Anyway, N in hcp close packed structure ???
>>> >
>>> > In databases you can do everything ....
>>> >
>>> > Am 07.06.2023 um 11:08 schrieb shamik chakrabarti:
>>> >> Dear Wien2k users,
>>> >>
>>> >> I have tried to optimize the crystal
>>> >> structure of Alpha-N2 by using data from "
>>> >>
>>> https://materialsproject.org/materials/mp-12103/#electronic_Structure <
>>> https://materialsproject.org/materials/mp-12103/#electronic_Structure>"
>>> >> However, after optimization (or even with the unoptimized
>>> >> cell) we are getting vast different electronic band gap.
>>> >> The structure on
>>> >> "
>>> https://materialsproject.org/materials/mp-12103/#electronic_Structure <
>>> https://materialsproject.org/materials/mp-12103/#electronic_Structure>"
>>> tells band gap as *0.96 eV* while our optimized structure ( or even with
>>> the unoptimized structure) is giving the band gap as *~ 10.553 eV*. However
>>> the magnetic moment is coming the same (~0.6 muB) for both the cases. I am
>>> attaching the optimized struct file herewith this mail.
>>> >>
>>> >> Looking forward to your response in this regards.
>>> >>
>>> >> with regards,
>>> >>
>>> >> --
>>> >> Dr. Shamik Chakrabarti
>>> >> Research Fellow
>>> >> Department of Physics
>>> >> Indian Institute of Technology Patna
>>> >> Bihta-801103
>>> >> Patna
>>> >> Bihar, India
>>> >>
>>> >> _______________________________________________
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>>> >
>>> > --
>>> >
>>> -----------------------------------------------------------------------
>>> > Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060
>>> Vienna
>>> > Phone: +43-158801165300
>>> > Email:peter.blaha at tuwien.ac.at <mailto:
>>> peter.blaha at 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
>>> >
>>> > _______________________________________________
>>> > Wien mailing list
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>>>
>>> --
>>> Peter Blaha, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>>> Phone: +43-1-58801-165300 Email: peter.blaha at tuwien.ac.at
>>> WWW: http://www.imc.tuwien.ac WIEN2k: http://www.wien2k.at
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>>
>>
>> --
>> Dr. Shamik Chakrabarti
>> Research Fellow
>> Department of Physics
>> Indian Institute of Technology Patna
>> Bihta-801103
>> Patna
>> Bihar, India
>>
>> _______________________________________________
>> Wien mailing listWien at zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
>> --
>> -----------------------------------------------------------------------
>> Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
>> Phone: +43-158801165300
>> Email: peter.blaha at tuwien.ac.at
>> WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at
>> -------------------------------------------------------------------------
>>
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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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