[CP2K:8053] Re: Using DTFD3(BJ) for molecular dynamics

Richard Edwards edwa... at gmail.com
Wed Aug 24 16:16:43 CEST 2016


Hello,

There was some problems regarding having cp2k version 3 working however now
I am having different problems running the dtfd3bj jobs. I have download
the files from
http://www.thch.uni-bonn.de/tc/downloads/DFT-D3/functionalsbj.html to use
these parameters however I am not sure what to put in the code as the
actual parameter_file_name as the download is a zip file containing many
coord files and a reference.dat that is a fortram program. When I attempted
to use the reference file as the parameter file an error that the file
could not be found.

Does anyone who's used bj damping know how this parameter file works or has
an alternate parameter file I could use with the PBE functional?

Thanks, Richard Edwards

On Thu, Aug 11, 2016 at 10:49 AM, Richard Edwards <edwa... at gmail.com>
wrote:

> 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/ed
>> wa3980/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%TDDFP
>> T%XC%VDW_POTENTIAL%PAIR_POTENTIAL for keyword TYPE
>>    enum DFTD3 in section %__ROOT__%FORCE_EVAL%DFT%TDDFP
>> T%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%PROPERTIE
>> S%LINRES%EPR%PRINT%G_TENSOR%XC%VDW_POTENTIAL%PAIR_POTENTIAL for keyword
>> TYPE
>>    enum DFTD3 in section %__ROOT__%FORCE_EVAL%PROPERTIE
>> S%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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