[Pw_forum] occupations from input

Tue Sep 15 04:13:08 CEST 2009

>Hi Srekar,
Hello Sir Paulatto,

>which example are you talking about?

in example 11 , scf calculation of  isolated neutral Al is performed.
suppose i want to do similar calculation for isolated Al+ ion, i gave input
parameters as

nelec=2,
OCCUPATIONS
2.0 0.0 0.0 0.0 0.0 0.0

is this correct?
is it necessary to generate a new Al+ pseudopotential with occupations card
reading as
nl  l   occ
3S  0  2.00
3P  1  0.00
3D  2  0.00

sincerely,
Sreekar Guddeti
BTech+MTech
E.Physics
IIT Bombay
India
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