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

[Peter Blaha]

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 ...

-- 
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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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