[Wien] TETRA for 2D system
fatima DFT
fatimadft5 at gmail.com
Thu Oct 15 02:18:34 CEST 2020
One more thing: The space group has changed for the monolayer from its bulk
structure space group.
On Thu, Oct 15, 2020 at 5:40 AM fatima DFT <fatimadft5 at gmail.com> wrote:
> Thank you Sir,
> Yes, I found the bulk structure on the MP website. The author
> manipulated the atomic positions and then created a monolayer. So the
> information about exact bulk structure is missing.
> I am using case.grr from the structure taken from MP website.
>
> Thank you very much
>
> Fatima
>
> On Thu, Oct 15, 2020 at 12:48 AM Tran, Fabien <fabien.tran at tuwien.ac.at>
> wrote:
>
>> From your email it is not clear if there is or not a corresponding bulk
>> solid. But it seems that you found one from the MP website? If yes, then do
>> the mBJ calculation on this structure (maybe it does not really matter to
>> optimize the structure or not) and use the file case.grr for the monolayer
>> calculation (and, as explained in Sec. 4.5.10 of the user's guide, don't
>> forget to delete the file case.in0_grr).
>>
>>
>> ------------------------------
>> *From:* Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of
>> fatima DFT <fatimadft5 at gmail.com>
>> *Sent:* Wednesday, October 14, 2020 6:28 PM
>> *To:* A Mailing list for WIEN2k users
>> *Subject:* Re: [Wien] TETRA for 2D system
>>
>> Thank you Sir.
>> I see in the case of mBJ the value in the case.grr file is updating in
>> each cycle.
>> So what I understand now is:
>> Perform mBJ on a well relaxed bulk structure and then use the case.grr
>> file for surface calculation.
>>
>> But for me, it is difficult to get the exact struct file for its bulk
>> form. The monolayer is reported for the very first time in recent.
>> I took the cif file from a literature paper and no information about its
>> exact bulk form (c parameter and how monolayer was created). No response
>> from the authors.
>>
>> I took a rough estimate of c parameter from its original Bulk
>> material from MP and doing a test calculation (without relaxing the
>> structure) for mBJ to get the grr file.
>> Is it okay to do this?
>> Please guide me.
>>
>> Thank you very much
>> Fatima
>>
>>
>>
>>
>>
>> On Wed, Oct 14, 2020 at 5:52 PM Peter Blaha <pblaha at theochem.tuwien.ac.at>
>> wrote:
>>
>>> > If I understand correctly, I need to initialize the bulk case and use
>>> > its case.grr file for the surface calculation and remove case.in0_grr
>>> > file from the surface calculation.
>>> Yes. But not only "initialize, but also run it to scf with mBJ.
>>>
>>>
>>> > With TEMP(S), I can not get the band gap value with the grep command
>>> on
>>> > the terminal. Is there any workaround for this?
>>>
>>> Calculate it yourself. You have the "band-ranges" and occupations in the
>>> scf file. It should be easy to form the difference. (Anyway, the printed
>>> gap is only ok if the k-point (eg. Gamma) where the gap is minimal is
>>> also in your klist.
>>>
>>> >
>>> > Is there any tentative date for the new release of the Wien2k version?
>>>
>>> No.
>>>
>>> >
>>> >
>>> > Thank you
>>> > Fatima
>>> >
>>> >
>>> > On Wed, Oct 14, 2020 at 7:03 PM Peter Blaha
>>> > <pblaha at theochem.tuwien.ac.at <mailto:pblaha at theochem.tuwien.ac.at>>
>>> wrote:
>>> >
>>> > Actually, for a 2D system one should NEVER use TETRA, but always
>>> > TEMP/TEMPS. (For systems with a band gap it does not really matter)
>>> >
>>> > mBJ: You should NOT use normal mBJ for surfaces. mBJ uses an
>>> average
>>> > over the unit cell and this is meaningless for a system with
>>> vacuum.
>>> >
>>> > Instead you should use the case.grr file for a corresponding bulk
>>> > calculation and remove case.in0_grr from the surface calculation.
>>> >
>>> > PS: In the next release a "local-mBJ" will be available, which can
>>> be
>>> > applied also to surfaces.
>>> >
>>> > On 10/14/20 9:38 AM, fatima DFT wrote:
>>> > > Dear Wien2k Users,
>>> > > I am running a 2D case (vacuum in c -direction) with Wien2k 19.1
>>> > version.
>>> > > The case is relaxed with optB-88-vdw. PBE case was okay but for
>>> > mBJ the
>>> > > ground state energy is oscillating and the band gap is also
>>> > > overestimating by twice.
>>> > > After going through, I found that I should use "TEMPS 0.018"
>>> [1].
>>> > >
>>> > > I have two questions now:
>>> > > Can I use the scf case of PBE (finished with TETRA) and update
>>> TEMPS
>>> > > 0.018 in case.in2c for mBJ or I need to do a fresh calculation
>>> > starting
>>> > > from PBE?
>>> > >
>>> > > Or should I use PRATT for the first few cycles and then update
>>> > TETRA/TEMPS?
>>> > >
>>> > >
>>> > > [1]
>>> > >
>>> >
>>> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09993.html
>>> > >
>>> > > Thank you
>>> > > Fatima
>>> > >
>>> > > _______________________________________________
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>>> > > SEARCH the MAILING-LIST at:
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>>> > >
>>> >
>>> > --
>>> >
>>> > P.Blaha
>>> >
>>> --------------------------------------------------------------------------
>>> > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>>> > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
>>> > Email: blaha at theochem.tuwien.ac.at
>>> > <mailto:blaha at theochem.tuwien.ac.at> WIEN2k:
>>> http://www.wien2k.at
>>> > WWW: http://www.imc.tuwien.ac.at/TC_Blaha
>>> >
>>> --------------------------------------------------------------------------
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>>>
>>> --
>>>
>>> P.Blaha
>>>
>>> --------------------------------------------------------------------------
>>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>>> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
>>> Email: blaha at theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
>>> WWW: http://www.imc.tuwien.ac.at/TC_Blaha
>>>
>>> --------------------------------------------------------------------------
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>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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>
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