[CP2K-user] [CP2K:21546] Converting GTH pseudopotentials to UPF format

[Jürg Hutter]

Hi

the input looks good to me. Maybe the problem is the version of the UPF file expected in QE?
You can run Sirius within CP2K using the generated UPF file to cross check.

regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Nemo Chen <cmes9710 at gmail.com>
Sent: Wednesday, June 11, 2025 10:23 PM
To: cp2k
Subject: [CP2K:21531] Converting GTH pseudopotentials to UPF format

Dear all,

I am trying to convert GTH pseudopotentials to the UPF format using the ATOM code in CP2K. Following previous posts found on this forum (for example this one<https://groups.google.com/g/cp2k/c/WKk4HvqU7l0>), I used a script as follows:

&GLOBAL
PROJECT C
PROGRAM_NAME ATOM
&END GLOBAL
&ATOM
ELEMENT C
ELECTRON_CONFIGURATION CORE 2s2 2p2
CORE [He]
&METHOD
    METHOD_TYPE  KOHN-SHAM
    &XC
    &XC_FUNCTIONAL LDA
    &END XC_FUNCTIONAL
    &END XC
&END METHOD
&PP_BASIS
    BASIS_TYPE GEOMETRICAL_GTO
&END PP_BASIS
&POTENTIAL
    PSEUDO_TYPE GTH
    &GTH_POTENTIAL
        2    2
     0.34883045    2    -8.51377110     1.22843203
    2
     0.30455321    1     9.52284179
     0.23267730    0
&END
&END POTENTIAL
&PRINT
    &ANALYZE_BASIS
        OVERLAP_CONDITION_NUMBER T
        COMPLETENESS T
    &END ANALYZE_BASIS
    &UPF_FILE
    FILENAME ./C-GTH-LDA
    &END
&END
&END ATOM

and got the .UPF file. However, when using this UPF file to run a simple calculation (diamond single point energy) in Quantum Espresso, we are getting completely different energies than using the UPF from QE library that should correspond to the same GTH pseudopotential (https://pseudopotentials.quantum-espresso.org/upf_files/C.pz-hgh.UPF)

Converted: total energy              =     -44.85859895 Ry
>From QE website: total energy              =     -21.77590004 Ry

Any advice on how to solve this problem would be greatly appreciated!

Best,
Nemo

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