Hi I am trying to optimize ZIF molecule and encountered the "invalid active atom" error. I want to fix most of the atoms for the geometry optimization.
Here is my input:system crystal
lat_a 16.991
lat_b 16.991
lat_c 16.991
alpha 90.0
beta 90.0
gamma 90.0
end
C 0.400404 0.008389 0.661534
C 0.391335 0.954831 0.730082
H 0.401094 0.912098 0.768206
C 0.431253 0.090796 0.630685
H 0.487111 0.084743 0.609871
H 0.430934 0.130406 0.675817
H 0.395466 0.110335 0.586720
N 0.435108 1.028295 0.725070
Zn 0.530969 0.000000 0.796453
C 0.008389 0.661534 0.400404
C 0.661534 1.053548 0.661534
C 1.053548 0.400404 0.400404
...
...
end
basis
O library 6-31g
H library 6-31g
Zn library 6-31g
C library 6-31g
N library 6-31g
end
set geometry:actlist 3 5:7 80:90
dft
xc becke88 lyp
end
task dft optimize
I will appreciate if someone helps me.
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