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
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