<div dir="ltr">Dear Hamid,<div><br></div><div>I am sorry that there is not yet a tutorial on how to use GFN1-xTB in CP2K.</div><div><br></div><div>The standard input to run a GFN1-xTB calculation is to choose as method "XTB" in the &QS section (differing from the DFTB input):</div><div><p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:Courier;color:rgb(59,35,34)"><span style="font-variant-ligatures:no-common-ligatures;background-color:rgb(255,255,255)"><span class="gmail-Apple-converted-space"> </span>&QS</span></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:Courier;color:rgb(59,35,34)"><span style="font-variant-ligatures:no-common-ligatures;background-color:rgb(255,255,255)"><span class="gmail-Apple-converted-space"> </span>METHOD XTB</span></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:Courier;color:rgb(59,35,34)"><span style="font-variant-ligatures:no-common-ligatures;background-color:rgb(255,255,255)"><span class="gmail-Apple-converted-space"> </span>&XTB</span></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:Courier;color:rgb(59,35,34)"><span style="font-variant-ligatures:no-common-ligatures;background-color:rgb(255,255,255)"><span class="gmail-Apple-converted-space"> </span>CHECK_ATOMIC_CHARGES F</span></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:Courier;color:rgb(59,35,34)"><span style="font-variant-ligatures:no-common-ligatures;background-color:rgb(255,255,255)"><span class="gmail-Apple-converted-space"> </span>COULOMB_INTERACTION<span class="gmail-Apple-converted-space"> </span>T</span></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:Courier;color:rgb(59,35,34)"><span style="font-variant-ligatures:no-common-ligatures;background-color:rgb(255,255,255)"><span class="gmail-Apple-converted-space"> </span>DO_EWALD<span class="gmail-Apple-converted-space"> </span>T</span></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:Courier;color:rgb(59,35,34)"><span style="font-variant-ligatures:no-common-ligatures;background-color:rgb(255,255,255)"><span class="gmail-Apple-converted-space"> </span>HYDROGEN_STO_NG<span class="gmail-Apple-converted-space"> </span>4</span></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:Courier;color:rgb(59,35,34)"><span style="font-variant-ligatures:no-common-ligatures;background-color:rgb(255,255,255)"><span class="gmail-Apple-converted-space"> </span>STO_NG<span class="gmail-Apple-converted-space"> </span>6</span></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:Courier;color:rgb(59,35,34)"><span style="font-variant-ligatures:no-common-ligatures;background-color:rgb(255,255,255)"><span class="gmail-Apple-converted-space"> </span>TB3_INTERACTION T</span></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:Courier;color:rgb(59,35,34)"><span style="font-variant-ligatures:no-common-ligatures;background-color:rgb(255,255,255)"><span class="gmail-Apple-converted-space"> </span>USE_HALOGEN_CORRECTION T</span></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:Courier;color:rgb(59,35,34)"><span style="font-variant-ligatures:no-common-ligatures;background-color:rgb(255,255,255)"><span class="gmail-Apple-converted-space"> </span>DO_NONBONDED F</span></p>
<p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:Courier;color:rgb(59,35,34)"><span style="font-variant-ligatures:no-common-ligatures;background-color:rgb(255,255,255)"><span class="gmail-Apple-converted-space"> </span>&END XTB</span></p><p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:Courier;color:rgb(59,35,34)"> &END QS</p><p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:Courier;color:rgb(59,35,34)"><br></p><p style="margin:0px;font-stretch:normal;line-height:normal">You can also find test inputs in the regtests directory of CP2K. CP2K 7.1 or newer should be fine. Does this help for a start? </p><p style="margin:0px;font-stretch:normal;line-height:normal">Please feel free to get back to me with further questions!</p><p style="margin:0px;font-stretch:normal;line-height:normal"><br></p><p style="margin:0px;font-stretch:normal;line-height:normal">Best wishes,</p><p style="margin:0px;font-stretch:normal;line-height:normal"><br></p><p style="margin:0px;font-stretch:normal;line-height:normal">Anna</p><p style="margin:0px;font-stretch:normal;font-size:12px;line-height:normal;font-family:Courier;color:rgb(59,35,34)"><br></p></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Am Fr., 20. Mai 2022 um 04:30 Uhr schrieb Hamid Z <<a href="mailto:languagehamid@gmail.com">languagehamid@gmail.com</a>>:<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">
Dear all,<div>I'm searching for a tutorial/exercise/example on the use of CP2K with the XTB methods.</div><div>I'm not able to find it on the website.<br><br>in RUN_TYPE MD and in PARAM_FILE_NAME,
"xTB_parameters" with which file_extension, should be placed in the directory folder?<br>
<span>and Cp2k version 7.1, is enough to implement
XTB
methods or an update is necessary.</span>
</div><div><br></div><div>Any suggestion?</div><div><br></div><div>Thanks a lot in advance and best regards,</div><div></div><div>Hamid Zabihi Heshajin.</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 on the web visit <a href="https://groups.google.com/d/msgid/cp2k/c8f43781-1d1e-4521-9162-10d54c44d391n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank">https://groups.google.com/d/msgid/cp2k/c8f43781-1d1e-4521-9162-10d54c44d391n%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 on the web visit <a href="https://groups.google.com/d/msgid/cp2k/CACM8JBmbkKyNM-kW%2BJCwa9intA2VdVXGG1aKzQ5rx_cS2SOcrA%40mail.gmail.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/CACM8JBmbkKyNM-kW%2BJCwa9intA2VdVXGG1aKzQ5rx_cS2SOcrA%40mail.gmail.com</a>.<br />