Dear all,<div> </div><div>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 <a href="https://groups.google.com/g/cp2k/c/WKk4HvqU7l0">this one</a>), 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 (<a href="https://pseudopotentials.quantum-espresso.org/upf_files/C.pz-hgh.UPF">https://pseudopotentials.quantum-espresso.org/upf_files/C.pz-hgh.UPF</a>) 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,</div><div>Nemo</div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/926e7a90-ff5b-4e2c-a82d-8337b0e88826n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/926e7a90-ff5b-4e2c-a82d-8337b0e88826n%40googlegroups.com</a>.