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
>H_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 <[email protected]>
Sent: Monday, October 21, 2024 11:23 PM
To: yike.huang <[email protected]>; Quantum ESPRESSO users Forum
<[email protected]>; Yu Jusong <[email protected]>; Pizzi
Giovanni <[email protected]>; Krack Matthias <[email protected]>
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
<[email protected]> 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
_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
