[Wien] Fwd: Query about denser k-mesh for calculating more accurate total energy/unit cell

[shamik chakrabarti]

Ok Sir, thank you so much.

On Mon, 9 Aug 2021 at 18:52, Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:

> What do you mean by "can I wait for scf convergence with 4 k-points in a
> new folder ????
>
> Even in a new folder:   NEVER do an   init_lapw
> again, but always use the previous saved files.
>
> mkdir new
> cd new
> cp ../relaxed_4k-points.* .
> restore relaxed_4k-points
>
> x kgen    with better k-mesh
>
> runsp_lapw ...
>
>
> -------- Weitergeleitete Nachricht --------
> Betreff:        Query about denser k-mesh for calculating more accurate
> total
> energy/unit cell
> Datum:  Mon, 9 Aug 2021 17:58:13 +0530
> Von:    shamik chakrabarti <shamik15041981 at gmail.com>
> An:     pblaha at theochem.tuwien.ac.at
>
>
>
> Dear Prof. Blaha,
>                                As has been discussed in the wien2k
> mailing list I am following your advice regarding the structure
> optimization & steps to be followed after runsp_lapw -fc 1.0 -ec 0.0001
> -cc 0.0001 -min.
>
>    save_lapw relaxed_4k-points   (if not already done)
> x kgen   with as many k-points as you want.
> runsp ...   (first without -min, because most likely the forces will not
> change with the bigger k-mesh).  --
>
> Here I have a query. Can I wait till the convergence is achieved with 4
> k points (during total energy calculation in a new folder)& then (after
> convergence with 4 k points) increase the k-points to 14 k points?
>
> with regards,
>
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
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-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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