[CP2K:5586] Average of lagrange multipliers in CP2K

hut... at chem.uzh.ch hut... at chem.uzh.ch
Wed Aug 6 12:24:03 UTC 2014


Hi

BLYP and AM1 can give rather different energies/forces.
Have you tested this for your system? A factor of 2-3 in the
Lagrange multipliers seem to be not unreasonable.

regards

Jeurg Hutter 
--------------------------------------------------------------
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: bharat 
Sent by: cp... at googlegroups.com
Date: 08/05/2014 11:53PM
Subject: [CP2K:5586] Average of lagrange multipliers in CP2K

Hello Everyone, 

I am trying to calculate PMF of one dimensional proton transfer using Lagrange multiplier method using Semiempirical AM1 and BLYP method. BLYP <lamda> value is quite reasonable. I suppose the unit of <lamda> in case of DFT calculation is Hartree/bohr and distances are in Angstrom. 

However  I get very different multipliers in the case of SE calculation. Do SE and DFT calculation have different units for multipliers? Can anyone tell me the unit of <lamda> in case of SE?

                SE (AM1)    BLYP        1    -0.0333333    -0.00207364        1.1    -0.0696904    -0.03140499        1.2    -0.0598259    -0.02256504        1.3    -0.0454967    -0.01996602        1.4    -0.0146373    -0.01028837        1.5    -0.0174961    -0.00695148        1.6    -0.0172387    -0.00747051        1.7    -0.0134213    -0.00780511  
Thank you.

Sincerely,

Bharat   
  -- 
 You received this message because you are subscribed to the Google Groups "cp2k" group.
 To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns... at googlegroups.com.
 To post to this group, send email to cp... at googlegroups.com.
 Visit this group at http://groups.google.com/group/cp2k.
 For more options, visit https://groups.google.com/d/optout.




More information about the CP2K-user mailing list