ERROR: "The pointer atomic_kind_set is not associated" when using hybrid functionals

Peter pmam... at
Wed Jun 24 13:51:46 UTC 2009

Dear developers,

Addition of HF section to __ROOT__%FORCE_EVAL%DFT%XC causes
calculations fail during SCF optimization setup. The following error
message is printed out:
 *** ERROR in get_atomic_kind_set (MODULE atomic_kind_types)  ***

 *** The pointer atomic_kind_set is not associated  ***

 *** Program stopped at line number 1223 of MODULE atomic_kind_types

 ===== Routine Calling Stack =====

            4 hfx_create
            3 quickstep_create_force_env
            2 qmmm_create_force_env
            1 CP2K
 CP2K| Abnormal program termination, stopped by process number 0

Here is an archive with files, needed to reproduce the error:


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