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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