[CP2K:5411] Re: Pseudopotential for M06-L

[hut... at chem.uzh.ch]

Hi

these messages are related with a problem in the one-center
term for meta-functionals. As discussed here before, the current
code ignores a contribution to the kinetic energy density in GAPW
calculations. This causes a small error in energy and a small 
inconsistency in the electronic forces.

You can try to set LMAXN1 in
 CP2K_INPUT / FORCE_EVAL / DFT / QS
to a smaller value. I would use LMAXN1=4.

regards

Juerg
 
--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp... at googlegroups.com wrote: -----
To: cp... at googlegroups.com
From: August Melcher 
Sent by: cp... at googlegroups.com
Date: 06/16/2014 09:55PM
Subject: [CP2K:5411] Re: Pseudopotential for M06-L

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?

  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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