[CP2K-user] [CP2K:21629] Running dftb with mio-1-1 and 3ob parameters

[bijaya pathak]

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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