ERROR: "The pointer atomic_kind_set is not associated" when using hybrid functionals
Peter
pmam... at gmail.com
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:
http://cp2k.googlegroups.com/web/error-get_atomic_kind_set.tar.bz2?gda=fdkI-VMAAACpntuAXoTVrJjJeGu128ft-pc6kk2Z4HLTvV-MR2XAUfdt4l8HOruov9Rh-k1-pbgOwP1b_UUyv4b9edkuakgLMrYifh3RmGHD4v9PaZfDexVi73jmlo822J6Z5KZsXFo
Regards,
Peter
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