Question about the classical BMHFT potential

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abdullahb...@gmail.com

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Oct 18, 2021, 3:37:09 AMOct 18
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Dear CP2K users,

For the classical BMHFT potential, the C_6 (C parameter) and C_8 (D parameter) terms are multiplied by the Tang-Toennies damping functions, i.e. f_6 and f_8 (J. Phys. Chem. B, Vol. 112, No. 4, 2008). 

For this, an "ORDER" term (in CP2K) of 6 is needed for f_6 and 8 is needed for f_8. However, for defining this potential between two atoms, only a single "ORDER" term can be defined, for example, like this:

&BMHFTD
        atoms Cl Cl
        A 100.00000
        B 2.89128
        C 4.88053
        D 45.84421
        BD 3.21254
        RCUT 10.0
        ORDER 6
 &END BMHFTD

I am curious to know whether it is possible to set an ORDER for 6 for the f_6 term, which is then multiplied by the C_6 term; and an order of 8 for the f_8 term, which is then multiplied by the C_8 term. I tried the below input file format, but it does not work as CP2K (ver 5.1) stops reading the file and gives an error cause of the missing D parameter in the first part:

&BMHFTD
        atoms Cl Cl
        A 100.00000
        B 2.89128
        C 4.88053
        BD 3.21254
        RCUT 10.0
        ORDER 6
&END BMHFTD
&BMHFTD
        atoms Cl Cl
        D 45.84421
        BD 3.21254
        RCUT 10.0
        ORDER 8
&END BMHFTD

Error:
 *******************************************************************************
 *   ___                                                                       *
 *  /   \                                                                      *
 * [ABORT]                                                                     *
 *  \___/    Value requested, but no value set getting value from keyword D of *
 *    |                               section BMHFTD                           *
 *  O/|                                                                        *
 * /| |                                                                        *
 * / \                                        input/input_section_types.F:1303 *
 *******************************************************************************

Any suggestions would be greatly appreciated.

Thank you.

Best Regards,
Abdullah Bin Faheem








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