[Wien] x lstart -sigma: key Print/No doesn't work

[Peter Blaha]

You have 2 options to generate case.sigma:

a)  x lstart -sigma
    In this case, the default cast.inst file will be taken (assuming it 
has a structure of ([noble gas],valence electrons)) and all N will be 
exchanged to P. So all states beyond the closed shell of the previous 
noble gas are valence electrons. The resulting file is called:
case.inst_sigma   and the x script will in fact generate a lstart.def 
file with case.inst_sigma. (and yes, case.inst itself is not modified).

b) You produce your own case.inst with P instead of N as you like (maybe 
expanding the "noble gases" explicitly, ...). Then you execute
x lstart  (without -sigma) and the corresponding states will be written 
to case.sigma.


Am 06.05.2020 um 16:08 schrieb Lyudmila Dobysheva:
> Dear all,
> 
> I am understanding something wrong with making a difference plot of 
> electron density. Manual says that some orbitals can be chosen using key 
> P or N (print or no) in case.inst, than program lstart copies it to 
> case.inst_sigma, and makes the file case.sigma that later will be 
> subtracted from the scf electron density by lapw5.
> But I see that x lstart replaces all N with P, and the file case.sigma 
> is always the same.
> Here are the lines from x_lapw:
> -------------------------
> if ($?sigma) then
> #  if(  -z $file.inst_sigma ) then
>      sed "s/ N/ P/" $file.inst >$file.inst_sigma
> #  endif
> -------------------------
> 
> man sed tells:
> -------------------------
> s/regexp/replacement/     Attempt  to  match  regexp  against the 
> pattern space.  If successful, replace that portion matched with 
> replacement.
> -------------------------
> 
> Why is here this replacing and simple copy?
> 
> Best wishes to all and good health.
> Lyudmila Dobysheva
> ------------------
> http://ftiudm.ru/content/view/25/103/lang,english/
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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