[Wien] calculation of surface/slab using lmbj potential

[Burhan Ahmed]

To include van der waals interaction (van der calculation)

On Tue, 20 Jun, 2023, 3:31 pm Peter Blaha, <peter.blaha at tuwien.ac.at> wrote:

> Looks ok, beside:
>
> Why do you do     Init_nl_vdw     ???
>
> Am 20.06.2023 um 11:31 schrieb Burhan Ahmed:
> > Dear experts, I am having a compact cluster with 100gb RAM, 36 cores and
> > 12 TB SATA hard disk with CentOS.
> >
> > I want to calculate the band structure by considering the van der waals
> > interaction of 6ql topological insulator. Below are the steps I have
> > used for the detailed calculation.
> >
> > Optimized the cell with PBE.
> >
> > After initialization, I run a pbe scf using
> >
> > “run_lapw -p -ec 0.0001 -cc 0.001 -NI”
> >
> > Save the result using
> >
> > “save_lapw *pbe*”
> >
> > In the next step
> >
> > “init_so_lapw” ( took the default parameters, magnetization is 0 0 1)
> >
> > “Init_nl_vdw “ (kernel type 1)
> >
> > “init_mbj_lapw”
> >
> > “run_lapw -p -so -i 1 -NI”
> >
> > “save_lapw *mbj*”
> >
> > “init_mbj_lapw”
> >
> > Took the selection 2 for surface calculation, and lmbj for potential
> >
> > And finally I run “run_lapw -p -lmbj -so -ec 0.0001 -cc 0.001 -i 999 -NI”
> >
> > And then I save the result using save_lapw *lmbj*.
> >
> > I want to know whether these are the correct steps for calculating band
> > structure with lmbj potential available in wien2k_23.
> >
> > Thanks in Advance
> >
> > Regards
> >
> > Burhan Ahmed
> >
> > *Research Scholar, AUS *
> >
> >
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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
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