Dear authors of pwscf:
I want to generate Sb atom pseudo potential, so, I read the document and the
examples carefully. Here is the script of example As:
------------------------------------------------------------------------------------------------------------------------------------
&input
title='As',
zed=33.,
rel=2,
rlderiv=2.50,
eminld=-4.0,
emaxld=4.0,
deld=0.02,
nld=5,
iswitch=3,
config='[Ar] 3d10 4s2 4p3 4d-1'
dft='LDA',
/
&inputp
pseudotype=2,
lloc=2,
file_pseudopw='Asrel.RRKJ3',
/
5
4S 1 0 2.00 0.00 2.20 2.20 0.50
4P 2 1 2.00 0.00 2.20 2.20 0.50
4P 2 1 1.00 0.00 2.20 2.20 1.50
4D 3 2 0.00 0.05 2.30 2.30 1.50
4D 3 2 0.00 0.05 2.30 2.30 2.50
------------------------------------------------------------------------------------------------------------------------------------------------
But I can not understand why the script has two 4P rows and two 4D rows. Could
you explain them for me ? Thank you.
Jiming An
___________________________________________________________
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http://cn.mail.yahoo.com/
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