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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