occup structure

Clicked A Few Times

4:20:13 AM PDT - Sat, Jul 28th 2018

dear all,

about this kind of calculation:

for example for h20:
occup # core-hole in beta

6 6

1.0 0.0

1.0 1.0

1.0 1.0

1.0 1.0

1.0 1.0

0.0 0.0

end

what can we do about large system ?

is below format true?
OCCUP

72 72

1.0 1.0 #Orbital 1

1.0 1.0

1.0 1.0

1.0 1.0

1.0 1.0 #Orbital 5

[...]

1.0 1.0 #Orbital 60

1.0 1.0

1.0 1.0

0.070086937 1.0

1.0 1.0

1.0 1.0 # 65

1.0 1.0

1.0 1.0

0.940028887 1.0

1.0 1.0

1.0 1.0 #Orbital 70

0.929913062 0.0

0.062511272 0.0

end

Clicked A Few Times

5:24:04 AM PDT - Sun, Jul 29th 2018
dear all, how about the system's charge in this case?

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