[CP2K-user] [CP2K:18932] Multiple non-bonded forces for atom pairs in FIST

[Jürg Hutter]

Hi

I don't think it will work. You will get the following warning:

*** WARNING in force_fields_all.F:2988 :: Multiple NONBONDED declaration: ***
 *** O and O OVERWRITING!                                                                                     ***

But you can use the GENPOT functinality to define your own function. Have a look at the examples in
tests/Fist/regtest*
For example

&GENPOT
      ATOMS O O
      FUNCTION 4*epsilon*((sigma/(r+sigma))**12 - (sigma/(r+sigma))**6)
      PARAMETERS epsilon sigma
      VALUES 0.0304703934083 3.30898755256
      VARIABLES r
&END GENPOT

regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Rajorshi Chattopadhyay <rajorshichat at gmail.com>
Sent: Friday, June 16, 2023 10:20 AM
To: cp2k at googlegroups.com
Subject: [CP2K:18930] Multiple non-bonded forces for atom pairs in FIST

Hello all,

I am trying to run simulations with a new potential which is not available in Cp2k FIST. This potential is very similar to the BMHFT/BMHFTD potentials in FIST, except that this has 2 exponential repulsive walls instead of 1. Can this be done by creating two different &BMHFT code blocks for each atom pair where the first repulsive wall and dispersion terms are put in the first block and the second repulsive wall is put in the second block ? Will the second block override the first block ?

I thank you in advance for your help/suggestions.

--
With Regards,
Rajorshi Chattopadhyay,
PhD Researcher in Mineralogy/Crystallography,
Institut für Geologie und Mineralogie,
Universität zu Köln, Germany


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