[CP2K:10515] Problems when using HCTH 407 type functional

[hut... at chem.uzh.ch]

Hi

you can for a limited number of functionals use a shortcut definition, like

&XC_FUNCTIONAL  HCTH120
&END XC_FUNCTIONAL

For all the others you need the full section like

&XC_FUNCTIONAL
   &HCTH 
      PARAMETER_SET 407
   &END HCTH
&END XC_FUNCTIONAL

For the second case you had two errors (HCTH in first line, SECTION_PARAMETERS).

For the D3 correction only parameters for certain functions exist, see list
in input description.

best regards

Juerg 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: "cp2k" <cp... at googlegroups.com>
From: "Lucas Lodeiro" 
Sent by: cp... at googlegroups.com
Date: 07/12/2018 08:40PM
Subject: [CP2K:10515] Problems when using HCTH 407 type functional

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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