[CP2K-user] [CP2K:21631] Re: Running dftb with mio-1-1 and 3ob parameters

[bijaya pathak]

Hi Johann, 
Thank you for your reply. I'm running these calculations on a cluster and 
the cp2k/data directory  do not allow me to make modifications. So is there 
any way to provide path to the working directory ? Also, why one set of 
calculations are running if relative path does not work ?
On Tuesday, July 8, 2025 at 5:32:53 PM UTC+5:30 Johann Pototschnig wrote:

> 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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