[CP2K-user] [CP2K:21336] Converting SOC pseudopotential from GTH to UPF format

[Yike Huang]

Dear  Prof. Hutter,

Thanks for your kindly reply!

Very best wishes,
Yike

在2025年4月7日星期一 UTC+8 15:37:50<Jürg Hutter> 写道：

> Hi
>
> this option (converting PP with SOC to UPF format) is not implemented in 
> CP2K.
>
> regards
> JH
>
> ________________________________________
> From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of Yike 
> Huang <ykhua... at gmail.com>
> Sent: Monday, April 7, 2025 5:12 AM
> To: cp2k
> Subject: [CP2K:21330] Converting SOC pseudopotential from GTH to UPF format
>
> Dear CP2K developers and users,
>
> I find there are pseudopotentials with SOC information in file 
> GTH_SOC_POTENTIALS. However, when I try to convert it to UPF format so as 
> to use it in Quantum ESPRESSO run, my CP2K run fails with following error 
> message:
>
> At line 2686 of file /root/soft/cp2k/src/atom_types.F
> Fortran runtime error: Bad integer for item 1 in list input
>
> Error termination. Backtrace:
> #0 0x7f6764537960 in ???
> #1 0x7f67645384d9 in ???
> #2 0x7f676453910f in ???
> #3 0x7f67647825eb in ???
> #4 0x7f67647855aa in ???
> #5 0x7f67647862aa in ???
> #6 0x55edaf6fdff8 in read_gth_potential
> at /root/soft/cp2k/src/atom_types.F:2686
> #7 0x55edaf70008a in __atom_types_MOD_init_atom_potential
> at /root/soft/cp2k/src/atom_types.F:2440
> #8 0x55edaf6b1ea8 in __atom_energy_MOD_atom_energy_opt
> at /root/soft/cp2k/src/atom_energy.F:150
> #9 0x55edaeacbece in __atom_MOD_atom_code
> at /root/soft/cp2k/src/atom.F:71
> #10 0x55edae1baf54 in cp2k_run
> at /root/soft/cp2k/src/start/cp2k_runs.F:271
> #11 0x55edae1bebf2 in __cp2k_runs_MOD_run_input
> at /root/soft/cp2k/src/start/cp2k_runs.F:968
> #12 0x55edae1b07f1 in cp2k
> at /root/soft/cp2k/src/start/cp2k.F:379
> #13 0x55edae15149e in main
> at /root/soft/cp2k/src/start/cp2k.F:44
>
> My input script is very simple, so I directly paste it below:
> &GLOBAL
> PROGRAM_NAME ATOM
> &END GLOBAL
> &ATOM
> ELEMENT Ce
> ELECTRON_CONFIGURATION CORE 5s2 5p6 4f1 5d1 6s2
> CORE [Kr] 4d10
> &METHOD
> METHOD_TYPE KOHN-SHAM
> &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
> 4 6 1 1
> 0.52480035 2 18.46313266 -0.35928475
> 4 SOC
> 0.52899318 2 -0.46945550 1.68519941
> -2.17558308
> 0.47758674 3 -0.85915259 1.49893178 0.00000000
> -1.77356000 0.00000000
> 0.00000000
> 0.53180154 -0.20234053 -0.09655667
> 0.07866042 0.22849478
> -0.16239245
> 0.65909303 1 0.10742047
> 0.01651587
> 0.30186583 1 -17.66735258
> 0.00785811
>
> &END
> &END POTENTIAL
> &PRINT
> &ANALYZE_BASIS
> OVERLAP_CONDITION_NUMBER T
> COMPLETENESS T
> &END ANALYZE_BASIS
> &UPF_FILE
> FILENAME Ce.UPF
> &END
> &END
> &END ATOM
>
> Is there any problem with my input?
> Thanks in advance!
>
> Very best wishes,
> Yike
>
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