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

[Lucas Lodeiro]

Thanks Hutter, with your advice I can run the dinamics without problems :)

El viernes, 13 de julio de 2018, 3:28:55 (UTC-4), jgh escribió:
>
> 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 
> <javascript:> 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
>
> -----cp... at googlegroups.com <javascript:> wrote: ----- 
> To: "cp2k" <cp... at googlegroups.com <javascript:>> 
> From: "Lucas Lodeiro" 
> Sent by: cp... at googlegroups.com <javascript:> 
> 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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