[CP2K-user] [CP2K:21332] Converting SOC pseudopotential from GTH to UPF format

[Jürg Hutter]

Hi

this option (converting PP with SOC to UPF format) is not implemented in CP2K.

regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Yike Huang <ykhuangnku 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

--
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 cp2k+unsubscribe at googlegroups.com<mailto:cp2k+unsubscribe at googlegroups.com>.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/10f4228b-8b86-46cd-9525-9814235283f0n%40googlegroups.com<https://groups.google.com/d/msgid/cp2k/10f4228b-8b86-46cd-9525-9814235283f0n%40googlegroups.com?utm_medium=email&utm_source=footer>.

-- 
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 cp2k+unsubscribe at googlegroups.com.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/ZR0P278MB0759FF10AFDB24D1D7FBD1F29FAA2%40ZR0P278MB0759.CHEP278.PROD.OUTLOOK.COM.