<div class="__aliyun_email_body_block"><div style="font-family:Tahoma,Arial,STHeitiSC-Light,SimSun;"><div style="clear:both;"><span style="font-family:Tahoma,Arial,STHeitiSC-Light,SimSun;">Hi, Nicola</span></div><div style="clear:both;"><span style="font-family:Tahoma,Arial,STHeitiSC-Light,SimSun;"><br ></span></div><div style="clear:both;"><span style="font-family:Tahoma,Arial,STHeitiSC-Light,SimSun;">Thanks for your help! After reading your words, I dive into repo of BigDFT and indeed find there are pseudopotential of several elements, but the script HGH2UPF distributed with QE also needs "<span >rhoatom</span>" file, so seems they are still not directly usable...</span></div><div style="clear:both;"><span style="font-family:Tahoma,Arial,STHeitiSC-Light,SimSun;">As for CP2K, yes, there are indeed pseudopotentials distributed along with its source code, but I met problem earlier when converting those distributed into UPF format, so I asked a more specific question in CP2K Google Group (<a href="https://groups.google.com/g/cp2k/c/WKk4HvqU7l0">Converting GTH pseudopotentials with NLCC to UPF format (google.com)</a>), but seems nobody replies yet.</span></div><div style="clear:both;"><br ></div><div style="clear:both;">Very best wishes,</div><div style="clear:both;">Yike HUANG</div><div style="clear:both;font-family:Tahoma,Arial,STHeitiSC-Light,SimSun;"><span ><br ></span></div><div style="clear:both;font-family:Tahoma,Arial,STHeitiSC-Light,SimSun;"><span ><br ></span></div><div style="clear:both;font-family:Tahoma,Arial,STHeitiSC-Light,SimSun;"><span ><br ></span></div><div style="clear:both;font-family:Tahoma,Arial,STHeitiSC-Light,SimSun;"><span ><br ></span></div><blockquote _quote="1" style="margin-right:.0px;margin-top:.0px;margin-bottom:.0px;font-family:Tahoma,Arial,STHeiti,SimSun;font-size:14.0px;color:#000000;"><div style="clear:both;">------------------------------------------------------------------</div><div style="clear:both;">From:Nicola Marzari <nicola.marzari@epfl.ch></div><div style="clear:both;">Send Time:2024年10月22日(星期二) 14:23</div><div style="clear:both;">To:"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></div><div style="clear:both;">Subject:Re: [QE-users] Where to get HGH-NLCC pseudopotential?</div><div style="clear:both;"><br ></div><div ><br ></div>
Not sure - some seem to be distributed with the code:
<div ><div class="apple-rich-link" style="display:inline-block;user-select:all;"><a class="lp-rich-link" href="https://l_sim.gitlab.io/bigdft-suite/school/CMDStart.html" target="_blank" style="border-radius:10.0px;display:block;width:300.0px;user-select:none;overflow:hidden;text-decoration:none;"><table border="0" cellpadding="0" cellspacing="0" class="lp-rich-link-emailBaseTable __aliyun_node_has_bgcolor" style="table-layout:fixed;border-collapse:collapse;width:300.0px;background-color:#e9e9eb;"><tbody ><tr ><td ><table bgcolor="#E9E9EB" cellpadding="0" cellspacing="0" class="lp-rich-link-captionBar" style="table-layout:fixed;background-color:#e9e9eb;width:300.0px;"><tbody ><tr ><td class="lp-rich-link-captionBar-textStackItem" style="padding:8.0px .0px;"><div class="lp-rich-link-captionBar-textStack" style="margin:.0px 16.0px;overflow:hidden;"><div class="lp-rich-link-captionBar-textStack-topCaption-leading" style="overflow-wrap:break-word;font-weight:400;font-size:12.0px;overflow:hidden;text-overflow:ellipsis;text-align:left;"><a href="https://l_sim.gitlab.io/bigdft-suite/school/CMDStart.html" target="_blank" style="text-decoration:none;"><span style="color:#000000;">Quick Start - Command Line — BigDFT-suite 1.9.2 documentation</span></a></div><div class="lp-rich-link-captionBar-textStack-bottomCaption-leading" style="overflow-wrap:break-word;font-weight:400;font-size:11.0px;overflow:hidden;text-overflow:ellipsis;text-align:left;"><a href="https://l_sim.gitlab.io/bigdft-suite/school/CMDStart.html" target="_blank" style="text-decoration:none;"><span style="color:rgba(60,60,67,0.6);">l_sim.gitlab.io</span></a></div></div></td><td class="lp-rich-link-captionBar-rightIconItem" width="36" style="padding:.0px 12.0px .0px .0px;"><a href="https://l_sim.gitlab.io/bigdft-suite/school/CMDStart.html" target="_blank"><img class="lp-rich-link-captionBar-rightIcon" height="36" src="cid:__aliyun172957937056238031" width="36" style="pointer-events:none;width:36.0px;height:36.0px;vertical-align:bottom;"></a></td></tr></tbody></table></td></tr></tbody></table></a></div><br ></div><div >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><div ><br ></div><div >Nicola</div><div ><br id="lineBreakAtBeginningOfSignature"><div >Sent from a tiny keyboard... Contact info:
<div ><a href="http://theossrv1.epfl.ch/Main/Contact" target="_blank">http://theossrv1.epfl.ch/Main/Contact</a></div></div><div ><br ><div style="margin:14.0px .0px;">On 22 Oct 2024, at 08:12, yike.huang via users <users@lists.quantum-espresso.org> wrote:<br ><br ></div></div><div style="margin:14.0px .0px;">
<div style="font-family:Tahoma,Arial,STHeitiSC-Light,SimSun;clear:both;"><div style="margin:.0px;padding:.0px;border:.0px;outline:.0px;font-variant-ligatures:normal;font-variant-caps:normal;letter-spacing:normal;text-align:start;text-indent:.0px;word-spacing:.0px;white-space:normal;text-decoration-thickness:initial;text-decoration-style:initial;text-decoration-color:initial;clear:both;"><span class=" __aliyun_node_has_color" style="font-size:14.0px;color:#000000;font-family:Tahoma,Arial,STHeitiSC-Light,SimSun;font-style:normal;font-weight:400;text-transform:none;">Dear QE users and developers,<br ></span></div><div style="margin:.0px;padding:.0px;border:.0px;outline:.0px;font-variant-ligatures:normal;font-variant-caps:normal;letter-spacing:normal;text-align:start;text-indent:.0px;word-spacing:.0px;white-space:normal;text-decoration-thickness:initial;text-decoration-style:initial;text-decoration-color:initial;clear:both;"><span class=" __aliyun_node_has_color" style="color:#000000;font-family:Tahoma,Arial,STHeitiSC-Light,SimSun;font-style:normal;font-weight:400;text-transform:none;font-size:14.0px;"><br ></span></div><div style="margin:.0px;padding:.0px;border:.0px;outline:.0px;font-variant-ligatures:normal;font-variant-caps:normal;letter-spacing:normal;text-align:start;text-indent:.0px;word-spacing:.0px;white-space:normal;text-decoration-thickness:initial;text-decoration-style:initial;text-decoration-color:initial;clear:both;"><span style="font-size:14.0px;"><span class=" __aliyun_node_has_color" style="font-size:14.0px;color:#000000;font-family:Tahoma,Arial,STHeitiSC-Light,SimSun;font-style:normal;font-weight:400;text-transform:none;">I am performing atomization energy tests with QE and I find HGH-NLCC pseudopotentials
are tested to be excellent (</span><span class=" __aliyun_node_has_color" style="font-size:14.0px;color:#000000;font-family:Tahoma,Arial,STHeitiSC-Light,SimSun;font-style:normal;font-weight:400;text-transform:none;margin:.0px;padding:.0px;border:.0px;outline:.0px;">10.1063/1.4793260</span><span class=" __aliyun_node_has_color" style="font-size:14.0px;color:#000000;font-family:Tahoma,Arial,STHeitiSC-Light,SimSun;font-style:normal;font-weight:400;text-transform:none;">).
I note that on SSSP (Standard Solid State Pseudopotential library, </span></span><a class=" __aliyun_node_has_color" href="https://www.materialscloud.org/discover/sssp/table/precision" target="_blank" style="color:#000000;font-family:Tahoma,Arial,STHeitiSC-Light,SimSun;font-style:normal;font-weight:400;text-transform:none;font-size:14.0px;text-decoration:underline;"><span style="font-size:14.0px;">SSSP
precision (materialscloud.org)</span></a><span class=" __aliyun_node_has_color" style="color:#000000;font-family:Tahoma,Arial,STHeitiSC-Light,SimSun;font-style:normal;font-weight:400;text-transform:none;font-size:14.0px;">) there are indeed test result of this pseudopotential family, but
seems the resource (</span><a class=" __aliyun_node_has_color __aliyun_node_has_bgcolor" href="http://bigdft.org/Wiki/index.php?title=New_Soft-Accurate_NLCC_pseudopotentials" target="_blank" style="box-sizing:border-box;color:#7499d1;font-weight:400;background-color:#ffffff;text-decoration:underline;font-family:Roboto,sans-serif;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;letter-spacing:normal;text-align:left;text-indent:.0px;text-transform:none;word-spacing:.0px;white-space:normal;font-size:14.0px;"><span style="font-size:14.0px;">http://bigdft.org/Wiki/index.php?title=New_Soft-Accurate_NLCC_pseudopotentials</span></a><span class=" __aliyun_node_has_color" style="color:#000000;font-family:Tahoma,Arial,STHeitiSC-Light,SimSun;font-style:normal;font-weight:400;text-transform:none;font-size:14.0px;">)
has been removed. Does anyone know where I can download this set of pseudopotentials? Thanks pretty much!</span></div><div style="margin:.0px;padding:.0px;border:.0px;outline:.0px;font-variant-ligatures:normal;font-variant-caps:normal;letter-spacing:normal;text-align:start;text-indent:.0px;word-spacing:.0px;white-space:normal;text-decoration-thickness:initial;text-decoration-style:initial;text-decoration-color:initial;clear:both;"><span class=" __aliyun_node_has_color" style="color:#000000;font-family:Tahoma,Arial,STHeitiSC-Light,SimSun;font-style:normal;font-weight:400;text-transform:none;font-size:14.0px;"><br ></span></div><div style="margin:.0px;padding:.0px;border:.0px;outline:.0px;font-variant-ligatures:normal;font-variant-caps:normal;letter-spacing:normal;text-align:start;text-indent:.0px;word-spacing:.0px;white-space:normal;text-decoration-thickness:initial;text-decoration-style:initial;text-decoration-color:initial;clear:both;"><span class=" __aliyun_node_has_color" style="color:#000000;font-family:Tahoma,Arial,STHeitiSC-Light,SimSun;font-style:normal;font-weight:400;text-transform:none;font-size:14.0px;">Very best wishes,</span></div><div style="margin:.0px;padding:.0px;border:.0px;outline:.0px;font-variant-ligatures:normal;font-variant-caps:normal;letter-spacing:normal;text-align:start;text-indent:.0px;word-spacing:.0px;white-space:normal;text-decoration-thickness:initial;text-decoration-style:initial;text-decoration-color:initial;clear:both;"><span class=" __aliyun_node_has_color" style="color:#000000;font-family:Tahoma,Arial,STHeitiSC-Light,SimSun;font-style:normal;font-weight:400;text-transform:none;font-size:14.0px;">Yike HUANG</span></div><span style="font-family:Tahoma,Arial,STHeitiSC-Light,SimSun;font-size:14.0px;"><br ></span></div><span >_______________________________________________</span><br ><span >The Quantum ESPRESSO community stands by the Ukrainian</span><br ><span >people and expresses its concerns about the devastating</span><br ><span >effects that the Russian military offensive has on their</span><br ><span >country and on the free and peaceful scientific, cultural,</span><br ><span >and economic cooperation amongst peoples</span><br ><span >_______________________________________________</span><br ><span >Quantum ESPRESSO is supported by MaX (www.max-centre.eu)</span><br ><span >users mailing list users@lists.quantum-espresso.org</span><br ><span ><a href="https://lists.quantum-espresso.org/mailman/listinfo/users" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></span></div></div></blockquote><div style="line-height:20.0px;clear:both;"><br ></div></div></div>