[CP2K-user] [CP2K:20799] Converting GTH pseudopotentials with NLCC to UPF format

[Yike Huang]

Dear Prof. Hutter,

Thanks very much! Now I manage to convert pseudopotentials!

Very best wishes,
Yike HUANG

在2024年10月22日星期二 UTC+8 15:46:36<Jürg Hutter> 写道：

> Hi
>
> you have to specify
>
> ELEMENT C
> ELECTRON_CONFIGURATION CORE 2s2 2p2
> CORE [He]
>
> regards
> JH
>
> ________________________________________
> From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of Yike 
> Huang <ykhua... 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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