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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