<div>You can use any path for: export CP2K_DATA_DIR=/...</div><div>but you have to make sure that the files from cp2k/data that are needed in your computation are there. </div><div><br /></div><div>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. </div><br /><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, July 8, 2025 at 2:16:37 PM UTC+2 bijaya pathak wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div>Hi Johann, <br></div><div>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 ?</div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, July 8, 2025 at 5:32:53 PM UTC+5:30 Johann Pototschnig wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div>It seems to be using the wrong path. </div><div><br></div><div>The path to the data directory can be set via the environment:</div><div>export CP2K_DATA_DIR=/...</div><div>Then you need to put your parameter file there. </div><div>In general you want it to point to the cp2k/data directory of your CP2K build, where basis sets, parameter files, ... are stored. </div><div><br></div><div>I don't know if the relative path for PARAM_FILE_PATH will work for you, try to use the full one. </div><div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, July 8, 2025 at 1:07:07 PM UTC+2 bijaya pathak wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div>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. </div><div>&QS</div> METHOD DFTB<br> &DFTB<br> SELF_CONSISTENT T<br> DO_EWALD T<br> DISPERSION T<br> &PARAMETER<br> PARAM_FILE_PATH ./DFTB/3ob<br> ! PARAM_FILE_NAME scc_parameter<br> SK_FILE H O H-O.skf<br> SK_FILE H H H-H.skf<br> SK_FILE O O O-O.skf<br> SK_FILE O H O-H.skf<br> DISPERSION_TYPE D3<br> &END PARAMETER<br> &END DFTB<br><div> EPS_DEFAULT 1.0E-14</div><div>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.</div><div> *** WARNING in common/cp_files.F:375 :: The file name <> has leading ***<br> *** blanks. ***<br><br><br> *******************************************************************************<br> * ___ *<br> * / \ *<br> * [ABORT] The specified OLD file <> cannot be opened. It does not exist. Data *<br> * \___/ directory path: *<br> * | /home/apps/spack/opt/spack/linux-centos7-cascadelake/intel-2021.7. *<br> * O/| 0/cp2k-9.1-o5ipcrousgizcftzihldmcqeqkrcncg6/share/data *<br> * /| | *<br> * / \ common/cp_files.F:395 *<br> *******************************************************************************<br>My question is, do I need to place my parameter folder to the one given in error ? Another issue I have is, <br></div><div> with the following input file, I'm being able to run the simulation. <br></div><div><br></div><div> &QS<br> ! use the GPW method (i.e. pseudopotential based calculations with the Gaussian and Plane Waves scheme).<br> METHOD DFTB<br> &DFTB<br> SELF_CONSISTENT T<br> DO_EWALD T<br> DISPERSION F<br> &PARAMETER<br> PARAM_FILE_PATH ./DFTB/scc/<br> PARAM_FILE_NAME scc_parameter<br> SK_FILE O H O-H.skf<br> SK_FILE H H H-H.skf<br> SK_FILE O O O-O.skf<br> SK_FILE H O H-O.skf<br> &END PARAMETER<br> &END DFTB<br> EPS_DEFAULT 1.0E-14<br><br></div><div>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.</div><div>Thanks in advance. Any suggestions are appreciated much.</div><div><br></div></blockquote></div></blockquote></div></blockquote></div>
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