Problems when using HCTH 407 type functional
Lucas Lodeiro
eluni... at gmail.com
Thu Jul 12 18:40:00 UTC 2018
Dear CP2K members.
I am simulating a liquid phase reaction, with PBE and BLYP functionals (and
dispersion correction), and the reaction free energy do not agree with the
experimental value. I ask colleagues about this, and they said me that the
functionals maybe are not the best for the reaction, they suggested HCTH
functional. I ran simulations with various types of HCTH (like as 120 and
407). I did not have problems with HCTH120, but with HCTH407 I have
problems, because the program does not recognize the functional like as I
put in the forces.inc. I used 5.1 CP2K version.
In the HCTH120 calculation, the XC_FUNCTIONAL section is:
&XC_FUNCTIONAL HCTH120
&END XC_FUNCTIONAL
&VDW_POTENTIAL
POTENTIAL_TYPE PAIR_POTENTIAL
&PAIR_POTENTIAL
TYPE DFTD3
CALCULATE_C9_TERM TRUE
PARAMETER_FILE_NAME ${dftd3}
REFERENCE_FUNCTIONAL HCTH120
&END PAIR_POTENTIAL
&END VDW_POTENTIAL
If I change the number 120 for 407, the program throws an error for the
functional (invalid value for enumeration:HCTH). I try to follow tha manual
(https://manual.cp2k.org/cp2k-2_3-branch/CP2K_INPUT/ATOM/METHOD/XC/XC_FUNCTIONAL/HCTH.html)
to use it, but the program throws an error too. The input is:
&XC_FUNCTIONAL HCTH
&HCTH
SECTION_PARAMETERS TRUE
PARAMETER_SET 407
&END HCTH
&END XC_FUNCTIONAL
&VDW_POTENTIAL
POTENTIAL_TYPE PAIR_POTENTIAL
&PAIR_POTENTIAL
TYPE DFTD3
CALCULATE_C9_TERM TRUE
PARAMETER_FILE_NAME ${dftd3}
REFERENCE_FUNCTIONAL HCTH
&END PAIR_POTENTIAL
In despair, I tried strange things like as: Change "&XC_FUNCTIONAL HCTH"
to "&XC_FUNCTIONAL HCTH120" ; Change "REFERENCE_FUNCTIONAL HCTH" to
"REFERENCE_FUNCTIONAL HCTH407"... And the mixtures of these changes, but
the error remains (found an unknown keyword SECTION_PARAMETERS in section
HCTH).
Could anyone give an advice on how to write the input force.inc to use the
HCTH407 type?
Thanks - Lucas Lodeiro
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