[CP2K-user] [CP2K:21531] Converting GTH pseudopotentials to UPF format

[Nemo Chen]

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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