[Wien] About increment of K-points after convergence achieved with less no. of K points

[shamik chakrabarti]

Thank you so much for your response Sir

On Fri, Nov 11, 2022, 00:09 Peter Blaha <peter.blaha at tuwien.ac.at> wrote:

> After a scf calculation, "save_lapw ..." the results.
> Then:
>
> x kgen   (or single programs / kgen  in w2web)
>
> run_lapw ...
>
> Usually it takes only few cycles to reach convergence again.
>
> PS: When you compare 2 different calculations, you should have as much
> as possible "equivalent" k-meshes.
> The interesting number is not "33 k-points", but the mesh which produces
> these k-points (eg. a 4x4x4 mesh).
> Then compare the lattice parameters/lattice type and produce an
> equivalent mesh (if a,b,c are "similar" in both cases, use again a 4x4x4
> mesh; if a is 2 times larger, use a 2x4x4 mesh; ...)
>
>
>
> Am 08.11.2022 um 18:03 schrieb shamik chakrabarti:
> > Dear Wien2k users,
> >
> >                           I have simulated a converged solution with 24
> > K points. But I want to compare energies of another iso structure with
> > 33 K-points. Hence, my query is; should I need to run the
> > earlier calculation with 33 K points from scratch or I can just increase
> > the K points and consequently init_lapw starting from x keyzen before
> > running the SCF with -NI.
> >
> > Looking forward to your reply.
> >
> > with regards,
> >
> > --
> > Dr. Shamik Chakrabarti
> > Research Fellow
> > Department of Physics
> > Indian Institute of Technology Patna
> > Bihta-801103
> > Patna
> > Bihar, India
> >
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> --
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300
> Email: peter.blaha at tuwien.ac.at    WIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at
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