[CP2K-user] [CP2K:20796] Converting GTH pseudopotentials with NLCC to UPF format

[Jürg Hutter]

Hi

you have to specify

  ELEMENT C
  ELECTRON_CONFIGURATION  CORE 2s2 2p2
  CORE [He]

regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Yike Huang <ykhuangnku at gmail.com>
Sent: Tuesday, October 22, 2024 6:11 AM
To: cp2k
Subject: [CP2K:20796] Converting GTH pseudopotentials with NLCC to UPF format

Hi, CP2K users and developers,

I want to convert some pseudopotentials with NLCC (nonlinear core correction) to UPF format with ATOM module, but I find CP2K exits with errors like "l value too high". Is there any parameter that I gave wrong value?

&GLOBAL
  PROGRAM_NAME ATOM
&END GLOBAL
&ATOM
  ELEMENT C
  ELECTRON_CONFIGURATION  [He] 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    0
    0.32387795219724       2   -8.73819331462556    1.36795900163569
 NLCC     1
    0.34810477564070       1    5.99009979578183
       1
    0.30104244546747       1    9.77172008414211
    &END
  &END POTENTIAL

  &PRINT
    &ANALYZE_BASIS
         OVERLAP_CONDITION_NUMBER T
         COMPLETENESS T
    &END ANALYZE_BASIS
    &UPF_FILE
      FILENAME C_GTH_NLCC.UPF
    &END
  &END
&END ATOM

Very best wishes,
Yike HUANG

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