[CP2K-user] [CP2K:21630] Re: Running dftb with mio-1-1 and 3ob parameters

[Johann Pototschnig]

It seems to be using the wrong path. 

The path to the data directory can be set via the environment:
export CP2K_DATA_DIR=/...
Then you need to put your parameter file there. 
In general you want it to point to the cp2k/data directory of your CP2K 
build, where basis sets, parameter files, ... are stored. 

I don't know if the relative path for PARAM_FILE_PATH will work for you, 
try to use the full one. 

On Tuesday, July 8, 2025 at 1:07:07 PM UTC+2 bijaya pathak wrote:

> Dear all, I'm trying to run dftb with mio-1-1 and 3ob parameters. While I 
> have been able to run the simulations I have some doubts and need some 
> clarification.    
> &QS
>        METHOD DFTB
>          &DFTB
>          SELF_CONSISTENT T
>          DO_EWALD        T
>          DISPERSION      T
>          &PARAMETER
>          PARAM_FILE_PATH  ./DFTB/3ob
>       !  PARAM_FILE_NAME  scc_parameter
>          SK_FILE H  O     H-O.skf
>          SK_FILE H  H     H-H.skf
>          SK_FILE O  O     O-O.skf
>          SK_FILE O  H     O-H.skf
>          DISPERSION_TYPE D3
>          &END PARAMETER
>         &END DFTB
>         EPS_DEFAULT 1.0E-14
> with this input file I'm not being able to run the simulations. The 3ob 
> contains the SK files i have provided manually. It shows the following 
> error.
>  *** WARNING in common/cp_files.F:375 :: The file name <> has leading ***
>  *** blanks.                                                          ***
>
>
>
>  *******************************************************************************
>  *   ___                                                                   
>     *
>  *  /   \                                                                 
>      *
>  * [ABORT] The specified OLD file <> cannot be opened. It does not exist. 
> Data *
>  *  \___/                             directory path:                     
>      *
>  *    |     
> /home/apps/spack/opt/spack/linux-centos7-cascadelake/intel-2021.7. *
>  *  O/|           0/cp2k-9.1-o5ipcrousgizcftzihldmcqeqkrcncg6/share/data   
>     *
>  * /| |                                                                   
>      *
>  * / \                                                   
> common/cp_files.F:395 *
>
>  *******************************************************************************
> My question is, do I need to place my parameter folder to the one given in 
> error ? Another issue I have is, 
>  with the following input file, I'm being able to run the simulation. 
>
>     &QS
>        ! use the GPW method (i.e. pseudopotential based calculations with 
> the Gaussian and Plane Waves scheme).
>        METHOD DFTB
>        &DFTB
>          SELF_CONSISTENT T
>          DO_EWALD        T
>          DISPERSION      F
>          &PARAMETER
>          PARAM_FILE_PATH  ./DFTB/scc/
>          PARAM_FILE_NAME  scc_parameter
>          SK_FILE O  H     O-H.skf
>          SK_FILE H  H     H-H.skf
>          SK_FILE O  O     O-O.skf
>          SK_FILE H  O     H-O.skf
>          &END PARAMETER
>         &END DFTB
>         EPS_DEFAULT 1.0E-14
>
> But here the scc_parameter file is same as the default cp2k file and I 
> have kept the mio-1-1 .skf files along with the original .spl files.  So 
> can anyone tell me if i need the default scc folder with .spl files even 
> when I'm using mio-1-1 or 3ob parameters and if not, whats the issue with 
> my first imput file.
> Thanks in advance. Any suggestions are appreciated much.
>
>

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