[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


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.


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.


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