[CP2K:8096] Re: Using DTFD3(BJ) for molecular dynamics

Richard Edwards edwa... at gmail.com
Tue Aug 30 19:45:28 CEST 2016


Hello,

Sorry I just noticed I did not reply. It is working perfefctly now. Thank
you very much for your help.

Richard Edwards

On Wed, Aug 24, 2016 at 10:38 AM, <hut... at chem.uzh.ch> wrote:

> Hi
>
> you can used the same data file for both types of damping,
> original and BJ. The file is provided with the CP2K distribution
> in the data directoty.
>
>       &vdW_POTENTIAL
>          DISPERSION_FUNCTIONAL PAIR_POTENTIAL
>          &PAIR_POTENTIAL
>             TYPE DFTD3(BJ)
>             CALCULATE_C9_TERM .TRUE.
>             REFERENCE_C9_TERM .TRUE.
>             LONG_RANGE_CORRECTION .TRUE.
>             PARAMETER_FILE_NAME dftd3.dat
>             REFERENCE_FUNCTIONAL PBE
>             R_CUTOFF 15.
>          &END PAIR_POTENTIAL
>       &END vdW_POTENTIAL
>
> regards
>
> Juerg
>
> --------------------------------------------------------------
> 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
> Winterthurerstrasse 190
> CH-8057 Zürich, Switzerland
> ---------------------------------------------------------------
>
> -----cp... at googlegroups.com wrote: -----To: cp... at googlegroups.com
> From: Richard Edwards
> Sent by: cp... at googlegroups.com
> Date: 08/24/2016 04:16PM
> Subject: Re: [CP2K:8094] Re: Using DTFD3(BJ) for molecular dynamics
>
> 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/
> edwa3980/DFTD3BJ_Parameters/reference.dat             R_CUTOFF 15
>   &END       &ENDI 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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