<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: 0 0 0 0.8ex; border-left: 1px solid 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">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">https://groups.google.com/d/msgid/cp2k/8250a8ce-ca8d-4ee2-90cd-ad25e3100932n%40googlegroups.com</a>.<br />