[CP2K:2141] Re: ERROR: "The pointer atomic_kind_set is not associated" when using hybrid functionals

[Peter Mamonov]

Thank you, Teo!

Peter

On Thu, Jun 25, 2009 at 9:18 PM, Teodoro Laino<teodor... at gmail.com> wrote:
>
> Hi Peter,
>
> the fix is in the CVS.  You need to update your cp2k src and recompile.
> Best Regards,
> Teo
>
> Peter wrote:
>> 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
>> >
>>
>
>
> >
>