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
------------------
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Physics-Techn.Institute,
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426000 Izhevsk Kirov str. 132
Russia
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