Using DTFD3(BJ) for molecular dynamics

Richard Edwards edwa... at gmail.com
Thu Aug 11 16:49:08 CEST 2016


Yes thank you. The server I was using had the default set to use version 
2.4 but 3.0 is available to use with some permissions. I will try to use 
this and post again if I have an issues.

Thanks again, Richard Edwards

On Wednesday, August 10, 2016 at 3:08:20 PM UTC-4, Richard Edwards 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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