[CP2K:8049] Using DTFD3(BJ) for molecular dynamics

Iain Bethune ibet... at epcc.ed.ac.uk
Thu Aug 11 07:41:10 CEST 2016


The DFTD3(BJ) option was added in CP2K 2.6 - which version are you using?

- Iain

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Iain Bethune
Project Manager, EPCC

Email: ibet... at epcc.ed.ac.uk
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> On 10 Aug 2016, at 20:08, Richard Edwards <edwa... at gmail.com> wrote:
> 
> Hello,
> 
> I have been working with small (20-40 atom) quantum dots and am trying to see at what temperature the conformation is stable. Without including dispersion forces the structures were stable above 300K but with DFTD3 the structure began to break at much lower temperatures ~125K. To get a more accurate idea of the working temperature I attempted to use DFTD3(BJ) however when I used the parameters retrieved from the cp2k manual site and the following input code section:
> 
>      &XC_FUNCTIONAL PBE
>       &END XC_FUNCTIONAL
>        &VDW_POTENTIAL
>           POTENTIAL_TYPE PAIR_POTENTIAL
>           &PAIR_POTENTIAL
>              TYPE DFTD3(BJ)
>              REFERENCE_FUNCTIONAL PBE
>              PARAMETER_FILE_NAME /bg01/homescinet/i/ihamilto/edwa3980/DFTD3BJ_Parameters/reference.dat
>              R_CUTOFF 15
>           &END
>        &END
> I got the following output file:
> 
> 
>  *****************************************************************************
>  *** 14:56:52 ERRORL2 in input_enumeration_types:enum_c2i :: invalid value ***
>  *** for enumeration:DFTD3(BJ)                                             ***
>  *****************************************************************************
> 
> 
>  *****************************************************************************
>  *** 14:56:52 ERRORL2 in input_enumeration_types:enum_c2i :: invalid value ***
>  *** for enumeration2:DFTD3(BJ)                                            ***
>  *****************************************************************************
> 
>  
>  Looking for words in the input similar to the unknown: 
>    'DFTD3(BJ)'
>  
>    enum DFTD2 in section %__ROOT__%FORCE_EVAL%DFT%TDDFPT%XC%VDW_POTENTIAL%PAIR_POTENTIAL for keyword TYPE
>    enum DFTD3 in section %__ROOT__%FORCE_EVAL%DFT%TDDFPT%XC%VDW_POTENTIAL%PAIR_POTENTIAL for keyword TYPE
>    enum DFTD2 in section %__ROOT__%FORCE_EVAL%DFT%XC%VDW_POTENTIAL%PAIR_POTENTIAL for keyword TYPE
>    enum DFTD3 in section %__ROOT__%FORCE_EVAL%DFT%XC%VDW_POTENTIAL%PAIR_POTENTIAL for keyword TYPE
>    enum DFTD2 in section %__ROOT__%FORCE_EVAL%PROPERTIES%LINRES%EPR%PRINT%G_TENSOR%XC%VDW_POTENTIAL%PAIR_POTENTIAL for keyword TYPE
>    enum DFTD3 in section %__ROOT__%FORCE_EVAL%PROPERTIES%LINRES%EPR%PRINT%G_TENSOR%XC%VDW_POTENTIAL%PAIR_POTENTIAL for keyword TYPE
>    enum DFTD2 in section %__ROOT__%ATOM%METHOD%XC%VDW_POTENTIAL%PAIR_POTENTIAL for keyword TYPE
>    enum DFTD3 in section %__ROOT__%ATOM%METHOD%XC%VDW_POTENTIAL%PAIR_POTENTIAL for keyword TYPE
>    subsection DFT in section %__ROOT__%FORCE_EVAL
>    enum DFTB in section %__ROOT__%FORCE_EVAL%DFT%QS for keyword METHOD
>    subsection DFTB in section %__ROOT__%FORCE_EVAL%DFT%QS
>               
>               CP2K failed to parse the input file.
>               A full description of the input for this CP2K version
>               can be generated using:
>               
>               cp2k.sopt --html-manual
>               
>               The manual for the latest version of CP2K is online available:
>               
>               http://manual.cp2k.org/trunk
>               
>               If this input was an input of a previous version
>               of CP2K, you can try to convert it with --permissive-echo.
>               However, this will just ignore the unknown keywords ...
>               
>  CP2K| Abnormal program termination, stopped by process number 0
> 
> Does anyone know why it does not seem to recognize the DFTD3BJ type command? Or has anyone set up these calculations that can provide any insight to help me run these.
> 
> Thanks, Richard Edwards
> 
> 
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