Pseudopotential for M06-L
August Melcher
august... at gmail.com
Mon Jun 16 19:56:54 UTC 2014
Great, thanks! I've started doing some all-electron calculations with M06-L
to compare with the pseudopotential calculations and I'm running into
something weird. I ran a dozen calculations with the attached input file
for a water dimer (with differing coordinates), some of them converge
quickly (~30min), some of them don't converge after 2:30, but all of them
print hundreds to thousands of lines like those below in between each SCF
step. Is this necessary? Is there something wrong with my input file? Could
this be related to the fact that some of them aren't converging?
I'd upload the output file as well but its over 1GB from all the extra
lines.
PROBLEM ::::: 3 -3 3 -3
6 0
PROBLEM ::::: 3 -2 3 -2
6 0
PROBLEM ::::: 3 -1 3 -1
6 0
PROBLEM ::::: 3 1 3 1
6 0
PROBLEM ::::: 3 2 3 2
6 0
PROBLEM ::::: 3 3 3 3
6 0
PROBLEM ::::: 3 -3 3 -2
6 1
PROBLEM ::::: 3 -2 3 -3
6 1
PROBLEM ::::: 3 -2 3 -1
6 1
PROBLEM ::::: 3 -1 3 -2
6 1
PROBLEM ::::: 3 1 3 2
6 1
PROBLEM ::::: 3 2 3 1
6 1
PROBLEM ::::: 3 2 3 3
6 1
PROBLEM ::::: 3 3 3 2
6 1
Thanks,
August
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