[Wien] TETRA for 2D system
Laurence Marks
laurence.marks at gmail.com
Wed Oct 14 14:26:47 CEST 2020
To easily get the gap, from a terminal do "head -20 case.scf2" if non-sp,
similarly case.scf2up/dn. Then calculate it from the highest
occupied/lowest unoccupied.
_____
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu
On Wed, Oct 14, 2020, 07:23 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://urldefense.com/v3/__https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09993.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!CJsF6WfGG0FlQchlYtUfI3XS3lHqYMY_Rkevd9UNKiHJcMLbWQ7mTZGgf5_3uVhqc05gcg$
> > >
> > > 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
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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
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