[Wien] Calculation of Band structure and DOS through lmbj potential

[Burhan Ahmed]

Thanks a lot Professor.

On Mon, Jan 27, 2025 at 11:19 PM Peter Blaha <peter.blaha at tuwien.ac.at>
wrote:

> Probably your sequence does not hurt, but a couple of steps/switches are
> not necessary.
>
> For each program you can see/learn all possible switches using  "-h", eg.
>
> x lapw1 -h   (for lapw1), ....
>
> x lapwso -h     tells you, that it does not take a -band   switch
>
> The steps for an scf calc with   run_lapw -lmbj  are a bit tricky. Check
>   :log for the sequence and all the applied switches.
>
> > *_For Band Structure_*
> >
> >   * k-path selection with xcrysden
> >   * x nlvdw -p -band                                step not necessary !
> >   * x lapw1 -p -band
> >   * x lapwso -p -band (since so is added)           -band  not necessary
> >   * x lapw2 -so -nlvdw -qtl -p -band                -nlvdw not necessary
> >   * Insertion of Fermi
> >   * x spaghetti -so -nlvdw -p -band                 -nlvdw and -band not
> necessary
> >
> > *_For DOS_*
> >
> >   * x kgen (for denser k-mesh)
> >   * x nlvdw -p                                      step not necessary
> >   * x lapw1 -p
> >   * x lapwso -p
> >   * x qtl -so -nlvdw -p                             -nlvdw not necessary
> >   * x lapw2 -qtl -so -nlvdw -p                      -nlvdw not necessary
>                                        x qtl   or  x lapw2 -qtl    are
> overwriting each other and only one of them should be used. In your
> workflow the x qtl .. will be overwritten.
> >
> > After configuring
> >
> >   * x tetra -so -nlvdw -p                           -so -nlvdw -p  not
> necessary
> >
> > I want to know that the steps I am doing for calculating band structure
> > and DOS are okay or, I should have to add the -lmbj flag in all steps
> > just like I have added when running the lmbj scf.
> >
>
> No,   -lmbj  should only be applied in run_lapw, not in   x ...
>
> --
> -----------------------------------------------------------------------
> Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-158801165300
> Email: peter.blaha at tuwien.ac.at
> WWW:   http://www.imc.tuwien.ac.at      WIEN2k: http://www.wien2k.at
> -------------------------------------------------------------------------
>
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