[Wien] 2) x lstart -sigma: key Print/No doesn't work

[Lyudmila Dobysheva]

If I copy case.inst to case.inst_sigma and make:
lstart -sigma lstart.def
the file case.inst_sigma is kept, the atomic density is another, I hope 
which I want.
A mistake was:
 > Why is here this replacing and simple copy?
Why is here this replacement and not simple copy?


06.05.2020 18:08, Lyudmila Dobysheva wrote:
> 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/
> Physics-Techn.Institute,
> Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci.
> 426000 Izhevsk Kirov str. 132
> Russia
> ---
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-- 
Lyudmila Dobysheva
------------------
http://ftiudm.ru/content/view/25/103/lang,english/
Physics-Techn.Institute,
Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci.
426000 Izhevsk Kirov str. 132
Russia
---
Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home)
Skype: lyuka18 (office), lyuka17 (home)
E-mail: lyuka17 at mail.ru (office), lyuka17 at gmail.com (home)