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

[yike.huang at aliyun.com]

Hi, Nicola!

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.
I also post one of my working examples here, for those who are interested:

&GLOBAL
  PROGRAM_NAME ATOM
&END GLOBAL
&ATOM
  ELEMENT C
  ELECTRON_CONFIGURATION CORE 2s2 2p2
  CORE [He]

  &METHOD
     METHOD_TYPE  KOHN-SHAM
     !RELATIVISTIC DKH(3)
     &XC
       &XC_FUNCTIONAL PBE
       &END XC_FUNCTIONAL
     &END XC
  &END METHOD
  &PP_BASIS
    BASIS_TYPE GEOMETRICAL_GTO
  &END PP_BASIS
  &POTENTIAL
    PSEUDO_TYPE GTH
    &GTH_POTENTIAL
    2  2
        0.31478662  2     -6.92377020      0.96359690
    NLCC  1
        0.274399357915869 1 58.7058349842360
   2
        0.30228391  1      9.57595383
        0.36878252  1     -0.00996437
    &END
  &END POTENTIAL
  &PRINT
    &ANALYZE_BASIS
       OVERLAP_CONDITION_NUMBER T
       COMPLETENESS T
    &END ANALYZE_BASIS
    &UPF_FILE
      FILENAME C_HGH_NLCC.UPF
    &END
  &END
&END ATOM

Thanks pretty much ;)

Very best wishes,
Yike HUANG

________________________________
From: Nicola Marzari <nicola.marzari at epfl.ch>
Sent: Monday, October 21, 2024 11:23 PM
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>
[cid:384e56e6-f164-4a75-8f80-1612ffb147aa]<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

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) 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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