[QE-users] Where to get HGH-NLCC pseudopotential?

[yike.huang]

Hi, Nicola
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 "rhoatom" file, so seems they are still not directly usable...
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 (Converting GTH pseudopotentials with NLCC to UPF format (google.com) <https://groups.google.com/g/cp2k/c/WKk4HvqU7l0 >), but seems nobody replies yet.
Very best wishes,
Yike HUANG
------------------------------------------------------------------
From:Nicola Marzari <nicola.marzari at epfl.ch>
Send Time:2024年10月22日(星期二) 14:23
To:"yike.huang"<yike.huang at aliyun.com>; Quantum ESPRESSO users Forum<users at lists.quantum-espresso.org>; Yu Jusong<jusong.yu at psi.ch>; Pizzi Giovanni<giovanni.pizzi at psi.ch>; Krack Matthias<matthias.krack at psi.ch>
Subject:Re: [QE-users] Where to get HGH-NLCC pseudopotential?
 Not sure - some seem to be distributed with the code: 
Quick Start - Command Line — BigDFT-suite 1.9.2 documentation <https://l_sim.gitlab.io/bigdft-suite/school/CMDStart.html >
l_sim.gitlab.io <https://l_sim.gitlab.io/bigdft-suite/school/CMDStart.html >
 <https://l_sim.gitlab.io/bigdft-suite/school/CMDStart.html > <https://l_sim.gitlab.io/bigdft-suite/school/CMDStart.html >
I also ask Matthias Krack, here in cc - I think they are also distributed with CP2K, so we can also update the SSSP pointer.
Nicola
Sent from a tiny keyboard... Contact info: 
http://theossrv1.epfl.ch/Main/Contact <http://theossrv1.epfl.ch/Main/Contact >
On 22 Oct 2024, at 08:12, yike.huang via users <users at lists.quantum-espresso.org> wrote:
 
Dear QE users and developers,
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, SSSP precision (materialscloud.org) <https://www.materialscloud.org/discover/sssp/table/precision >) there are indeed test result of this pseudopotential family, but seems the resource (http://bigdft.org/Wiki/index.php?title=New_Soft-Accurate_NLCC_pseudopotentials <http://bigdft.org/Wiki/index.php?title=New_Soft-Accurate_NLCC_pseudopotentials >) has been removed. Does anyone know where I can download this set of pseudopotentials? Thanks pretty much!
Very best wishes,
Yike HUANG
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