Did you read the error message? A simple check in the Builder (using Select>Close Neighbors) shows that all (or most at least) the Cu atoms are duplicated, so you have - as the message suggests - atoms on top of each other.
Your advising function is useful. Ineed, when using move-fuse function, one sometime forget to click fuse, then there would be two atoms superposing and resulting this error.
By the way, in this thread
http://quantumwise.com/forum/index.php?topic=1904.msg9335#msg9335, you suggest to increase the interaction max range,
So, I wonder if this error is not caused by two atoms too close but from the interaction max range, can you please tell the relationship between the interaction max range and the basis set oribtal range which we can see from the basis setting (the radial part).
If say, the max range value of basis set for all the atoms in the calcualtion is r1, we can safely set the interaction max range to be r2 > 2*r1 to eleminte this kind of error?
With best regards,
Guangping
With best regards,
Guangping
