[CP2K-user] [CP2K:21635] Re: Running dftb with mio-1-1 and 3ob parameters

[bijaya pathak]

It worked. I changed the path and could run the simulations. Thank you so 
much. 
" But in your error the filename is empty, so it probably has problems 
reading it from the input file. maybe due to additional empty spaces" what 
does this mean tho ? 
On Tuesday, July 8, 2025 at 6:07:43 PM UTC+5:30 Johann Pototschnig wrote:

> You can use any path for: export CP2K_DATA_DIR=/...
> but you have to make sure that the files from cp2k/data that are needed in 
> your computation are there. 
>
> But in your error the filename is empty, so it probably has problems 
> reading it from the input file. maybe due to additional empty spaces. 
>
> On Tuesday, July 8, 2025 at 2:16:37 PM UTC+2 bijaya pathak wrote:
>
>> 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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