[Wien] TETRA for 2D system
fatima DFT
fatimadft5 at gmail.com
Thu Oct 15 02:10:44 CEST 2020
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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