[Wien] TETRA for 2D system
Tran, Fabien
fabien.tran at tuwien.ac.at
Wed Oct 14 21:17:56 CEST 2020
>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<mailto: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> <mailto: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
> --------------------------------------------------------------------------
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--
P.Blaha
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