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Hi, Nicola!</div>
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After correcting the parameters in input script of CP2K ATOM code (J. Hutter kindly pointed out a mistake), now I can convert those pseudopotentials in cp2k/data/NLCC_POTENTIALS to UPF format. I think my problem has been solved. </div>
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I also post one of my working examples here, for those who are interested:</div>
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&GLOBAL</div>
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PROGRAM_NAME ATOM</div>
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&ATOM</div>
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ELEMENT C</div>
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ELECTRON_CONFIGURATION CORE 2s2 2p2</div>
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CORE [He]</div>
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&METHOD</div>
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METHOD_TYPE KOHN-SHAM</div>
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!RELATIVISTIC DKH(3)</div>
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&XC</div>
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&XC_FUNCTIONAL PBE</div>
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&END XC_FUNCTIONAL</div>
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&END XC</div>
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&END METHOD</div>
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&PP_BASIS</div>
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BASIS_TYPE GEOMETRICAL_GTO</div>
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&END PP_BASIS</div>
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&POTENTIAL</div>
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PSEUDO_TYPE GTH</div>
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>H_POTENTIAL</div>
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2 2</div>
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0.31478662 2 -6.92377020 0.96359690</div>
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NLCC 1</div>
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0.274399357915869 1 58.7058349842360</div>
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2</div>
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0.30228391 1 9.57595383</div>
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0.36878252 1 -0.00996437</div>
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&END</div>
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&END POTENTIAL</div>
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&PRINT</div>
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&ANALYZE_BASIS</div>
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OVERLAP_CONDITION_NUMBER T</div>
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COMPLETENESS T</div>
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&UPF_FILE</div>
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FILENAME C_HGH_NLCC.UPF</div>
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&END</div>
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&END ATOM</div>
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Thanks pretty much ;)</div>
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Very best wishes,</div>
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Yike HUANG</div>
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<div id="divRplyFwdMsg" dir="ltr"><span style="font-family: Calibri, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);"><b>From:</b> Nicola Marzari <nicola.marzari@epfl.ch><br>
<b>Sent:</b> Monday, October 21, 2024 11:23 PM<br>
<b>To:</b> yike.huang <yike.huang@aliyun.com>; Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org>; Yu Jusong <jusong.yu@psi.ch>; Pizzi Giovanni <giovanni.pizzi@psi.ch>; Krack Matthias <matthias.krack@psi.ch><br>
<b>Subject:</b> Re: [QE-users] Where to get HGH-NLCC pseudopotential?</span>
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<div style="direction: ltr;">Not sure - some seem to be distributed with the code:</div>
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<a href="https://l_sim.gitlab.io/bigdft-suite/school/CMDStart.html" data-auth="NotApplicable" style="text-decoration:none" id="OWAb00a4c65-0c0b-72cb-9ba0-853734aabbe1" class="OWAAutoLink"><font color="#000000" style="color:rgba(0,0,0,1)">Quick Start - Command
Line — BigDFT-suite 1.9.2 documentation</font></a></div>
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<a href="https://l_sim.gitlab.io/bigdft-suite/school/CMDStart.html" data-auth="NotApplicable" style="text-decoration:none" id="OWA0e769ccd-6e00-373b-05c6-c92138470b37" class="OWAAutoLink"><font color="#A2A2A9" style="color:rgba(60,60,67,0.6)">l_sim.gitlab.io</font></a></div>
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<a href="https://l_sim.gitlab.io/bigdft-suite/school/CMDStart.html" data-auth="NotApplicable" id="OWA85417319-9362-dce5-77d1-f2e50026830e" class="OWAAutoLink"><img class="x_lp-rich-link-captionBar-rightIcon" width="36" height="36" data-unique-identifier="" style="display:inline-block; width:36px; height:36px" data-outlook-trace="F:1|T:1" src="cid:384e56e6-f164-4a75-8f80-1612ffb147aa"></a></td>
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<div style="direction: ltr;">I also ask Matthias Krack, here in cc - I think they are also distributed with CP2K, so we can also update the SSSP pointer.</div>
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<div style="direction: ltr;">Nicola</div>
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<div style="direction: ltr;">Sent from a tiny keyboard... Contact info:</div>
<div style="direction: ltr;">http://theossrv1.epfl.ch/Main/Contact</div>
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<div style="direction: ltr;">On 22 Oct 2024, at 08:12, yike.huang via users <users@lists.quantum-espresso.org> wrote:<br>
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Dear QE users and developers,</div>
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<span style="font-family: Tahoma, Arial, STHeitiSC-Light, SimSun; color: rgb(0, 0, 0);">I am performing atomization energy tests with QE and I find HGH-NLCC pseudopotentials are tested to be excellent (10.1063/1.4793260). I note that on SSSP (Standard Solid
State Pseudopotential library, <u><a href="https://www.materialscloud.org/discover/sssp/table/precision" id="OWAed6f111a-e10b-6fcc-fe6e-65327d676826" class="OWAAutoLink" data-auth="NotApplicable" style="color: rgb(0, 0, 0);">SSSP precision (materialscloud.org)</a></u>)
there are indeed test result of this pseudopotential family, but seems the resource (</span><span style="font-family: Roboto, sans-serif; color: rgb(116, 153, 209); background-color: rgb(255, 255, 255);"><u><a href="http://bigdft.org/Wiki/index.php?title=New_Soft-Accurate_NLCC_pseudopotentials" id="OWA5d7bc10a-a005-991a-78d4-8e692ca68479" class="x___aliyun_node_has_color x___aliyun_node_has_bgcolor OWAAutoLink" data-auth="NotApplicable" style="color: rgb(116, 153, 209); background-color: rgb(255, 255, 255); text-align: left;">http://bigdft.org/Wiki/index.php?title=New_Soft-Accurate_NLCC_pseudopotentials</a></u></span><span style="font-family: Tahoma, Arial, STHeitiSC-Light, SimSun; color: rgb(0, 0, 0);">)
has been removed. Does anyone know where I can download this set of pseudopotentials? Thanks pretty much!</span></div>
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Very best wishes,</div>
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Yike HUANG</div>
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