Using DTFD3(BJ) for molecular dynamics

Richard Edwards edwa... at gmail.com
Wed Aug 10 21:08:19 CEST 2016


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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