The GTH PP psp.par files created by the legacy stand-alone GTH PP generator code are converted to ABINIT, CP2K, and CPMD format using this code:
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As described in Hartwigsen et al., the GTH PP consists of a local and a non-local part. The GTH parameters were optimized based on relativistic atomic all-electron wave functions. The non-local part is composed of a weighted average potential and a difference potential which describes the spin-orbit coupling (see eqs. 16-19). The h(i,j) and k(i,j) parameters refer to the average and the difference non-local potential, respectively. CPMD and CP2K do not support spin-orbit coupling with GTH PPs, i.e. the difference potential is neglected and thus the k(i,j) parameters are dropped, which results in a scalar relativistic description. I do not know, if ABINIT supports spin-orbit coupling for GTH PPs. At least the ABINIT GTH PP parameter sets would allow for that. You may ignore the k(I,j) parameters, e.g. try to set them zero, if you are not interested in spin-orbit coupling effects anyway. It is not possible to back-engineer the k(i,j) parameters from a scalar relativistic GTH PP parameter set.
As far as I know, neither Orca nor NWChem support GTH pseudopotentials, i.e. have them implemented.
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