[Wien] TETRA for 2D system
fatima DFT
fatimadft5 at gmail.com
Thu Oct 15 16:59:14 CEST 2020
Yes Sir,
I have just finished the calculation with mBJ and the band gap is in
agreement with HSE (< 0.2eV difference).
Thank you very much.
Fatima
On Thu, Oct 15, 2020 at 12:27 PM Tran, Fabien <fabien.tran at tuwien.ac.at>
wrote:
> So, finally you could do the calculation on the monolayer with grr fixed
> to the one from the bulk?
>
>
> ------------------------------
> *From:* Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of
> fatima DFT <fatimadft5 at gmail.com>
> *Sent:* Thursday, October 15, 2020 8:50 AM
> *To:* A Mailing list for WIEN2k users
> *Subject:* Re: [Wien] TETRA for 2D system
>
> I am sorry sir, if I could not make it clear to you.
> Yes, on MP it is in bulk form.
>
>
> On Thu, Oct 15, 2020 at 12:13 PM Tran, Fabien <fabien.tran at tuwien.ac.at>
> wrote:
>
>> Your explanations are still confusing. What is available on the MP
>> website? The structure of the bulk or monolayer?
>>
>>
>> ------------------------------
>> *From:* Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of
>> fatima DFT <fatimadft5 at gmail.com>
>> *Sent:* Thursday, October 15, 2020 2:10 AM
>> *To:* A Mailing list for WIEN2k users
>> *Subject:* Re: [Wien] TETRA for 2D system
>>
>> 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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>>>> > >
>>>> >
>>>> > --
>>>> >
>>>> > 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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