<div dir="ltr">Hi Frederick,<div>Thanks for taking time to reply to my questions. Sorry about the typo. They are all GTH_POTENTIALS in the input file. I tried the two suggestions your have provided:</div><div><br></div><div>1.copy the file into working directory and change the POTENTIAL_FILE_NAME ./GTH_POTENTIALS</div><div>I got error like:</div><div><img src="cid:ii_mrge6tbj0" alt="Screenshot 2026-07-11 at 8.51.47 AM.png" width="531" height="151"><br></div><div><br></div><div>2.Pass the data directory by calling `export CP2K_DATA_DIR=/path/to/data/dir` and just drop the path in your input file</div><div>I still got error like:</div><div><img src="cid:ii_mrge81o41" alt="Screenshot 2026-07-11 at 8.58.10 AM.png" width="531" height="140"><br></div><div><br></div><div>I also tried to assign a different O potential like GTH-PB-q6 or GTH-BLYP-q6, and the error is similar to the O potential not found.</div><div><br></div><div>Since this exact input file worked for cp2k 7.1 in a different HPC cluster, I am going to compile the 7.1 version and see what happens, unless you have other suggestions.</div><div>Best,</div><div>qier</div></div><br><div class="gmail_quote gmail_quote_container"><div dir="ltr" class="gmail_attr">On Sat, Jul 11, 2026 at 4:21 AM Frederick Stein <<a href="mailto:f.stein@hzdr.de">f.stein@hzdr.de</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex"><div>Dear qier,</div><div>Did you double-check the spelling of the files. I am asking because you used at least four different spellings of the same file. Can you also try what happens if you copy the file into your working directory and change the POTENTIAL_FILE_NAME ./GTH_POTENTIALS? You may also pass the data directory by calling `export CP2K_DATA_DIR=/path/to/data/dir` and just drop the path in your input file.</div><div>Best,</div><div>Frederick</div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">qier schrieb am Samstag, 11. Juli 2026 um 00:12:02 UTC+2:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex">Hello all,<div><br></div><div>I am using cpk2k 2026.1 to test some old runs in cp2k 7.1 which worked before. However it keep showing error of:</div><div><p style="margin:0px;font-size:15px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(224,224,224);background-color:rgba(25,29,39,0.95)"><span style="font-variant-ligatures:no-common-ligatures">The requested atomic potential <GTH-PBE-q6> for element <O> was not *</span></p> <p style="margin:0px;font-size:15px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(224,224,224);background-color:rgba(25,29,39,0.95)"><span style="font-variant-ligatures:no-common-ligatures"> * \___/ found in the potential file</span></p><p style="margin:0px;font-size:15px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(224,224,224);background-color:rgba(25,29,39,0.95)"><br></p><br>I have checked the GTH-POTENTIAL file and O is there, and format is correct. I even removed O and it will show error for the next element not found. not sure why. I also copied the new GTH-POTENTAIL file from the data folder, but did not resolve this error. Any advise will be helpful! Here is more information on how that part is set up:</div><div><br></div><div><p style="margin:0px;font-size:15px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(224,224,224);background-color:rgba(25,29,39,0.95)"><br></p> <p style="margin:0px;font-size:15px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(224,224,224);background-color:rgba(25,29,39,0.95)"><span style="font-variant-ligatures:no-common-ligatures">POTENTIAL_FILE_NAME /home/cp2k-2026.1/data/GTH_POTENTIALS</span></p> <p style="margin:0px;font-size:15px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(224,224,224);background-color:rgba(25,29,39,0.95);min-height:18px"><span style="font-variant-ligatures:no-common-ligatures"></span><br></p> <br></div><div><p style="margin:0px;font-size:15px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(224,224,224);background-color:rgba(25,29,39,0.95)"><span style="font-variant-ligatures:no-common-ligatures"> &KIND O</span></p> <p style="margin:0px;font-size:15px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(224,224,224);background-color:rgba(25,29,39,0.95)"><span style="font-variant-ligatures:no-common-ligatures"> BASIS_SET DZVP-MOLOPT-SR-GTH</span></p> <p style="margin:0px;font-size:15px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(224,224,224);background-color:rgba(25,29,39,0.95)"><span style="font-variant-ligatures:no-common-ligatures"> POTENTIAL GTH-PBE-q6</span></p> <p style="margin:0px;font-size:15px;line-height:normal;font-family:Menlo;font-size-adjust:none;font-kerning:auto;font-variant-alternates:normal;font-variant-ligatures:normal;font-variant-numeric:normal;font-variant-east-asian:normal;font-feature-settings:normal;color:rgb(224,224,224);background-color:rgba(25,29,39,0.95)"><span style="font-variant-ligatures:no-common-ligatures"> &END KIND</span></p> <br></div></blockquote></div> <p></p> -- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com" target="_blank">cp2k+unsubscribe@googlegroups.com</a>.<br> To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/8250a8ce-ca8d-4ee2-90cd-ad25e3100932n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank">https://groups.google.com/d/msgid/cp2k/8250a8ce-ca8d-4ee2-90cd-ad25e3100932n%40googlegroups.com</a>.<br> </blockquote></div> <p></p> -- <br /> You received this message because you are subscribed to the Google Groups "cp2k" group.<br /> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br /> To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/CAL_y3k%3Di95rde6j6w2SxbE76wABY7kxCh1zE02%3DpXPqAQzNRow%40mail.gmail.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/CAL_y3k%3Di95rde6j6w2SxbE76wABY7kxCh1zE02%3DpXPqAQzNRow%40mail.gmail.com</a>.<br />