GEOMETRY wrong or EMAX_SPLINE too small

[Getachew Gizaw]

Dear cp2k experts,
I am trying to run MD with cp2k/fist. Unfortunately, I got the error
message shown below. I increase the Emax_spline value  to the very big
value, but the error is still there. I have double checked the
position of atoms in the supercell, noting is wrong. I have uploaded
my input-file. Please help me out, I am get stacked. Thank you for
your suggestions in advance.
 Kind regards,
/Getachew
******************************************************************
 *** ERROR in build_neighbor_lists (MODULE fist_neighbor_lists) ***
 ******************************************************************

 *** GEOMETRY wrong or EMAX_SPLINE too small! ***

 *** Program stopped at line number 623 of MODULE fist_neighbor_lists ***

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

            7 build_neighbor_lists
            6 build_fist_neighbor_lists
            5 list_control
            4 fist_force_control
            3 velocity_verlet
            2 qs_mol_dyn_low
            1 CP2K
 CP2K| Abnormal program termination, stopped by process number 43



On 10/2/14, Getachew Gizaw <getac... at gmail.com> wrote:
> Hi Matt,
> Thanks a lot!
>
> On 10/1/14, Matt W <MattWa... at gmail.com> wrote:
>> Exponential / r^-6 potential is called Williams in CP2K might do what you
>> want.
>>
>> CP2K_INPUT <http://manual.cp2k.org/trunk/CP2K_INPUT.html> / FORCE_EVAL
>> <http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL.html> / MM
>> <http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/MM.html> / FORCEFIELD
>> <http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/MM/FORCEFIELD.html> /
>> NONBONDED
>> <http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/MM/FORCEFIELD/NONBONDED.html>
>>  / WILLIAMS
>> <http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/MM/FORCEFIELD/NONBONDED/WILLIAMS.html>
>>
>> What is the history with the Williams (shows ignorance)??
>>
>> Matt
>>
>> On Wednesday, October 1, 2014 10:38:27 AM UTC+1, Getachew Gizaw wrote:
>>>
>>>
>>>  Hi all,
>>> I am quit beginner for cp2k and Classical MD world. Does
>>> Born-Meyer-Buckingham (BMB) potential implemented in cp2k? I can't find
>>> the
>>> key word for BMB potential in the manual.
>>>
>>> Any help? Thanks a lot for your help!
>>>
>>>
>>> /Getachew
>>>
>>
>> --
>> You received this message because you are subscribed to a topic in the
>> Google Groups "cp2k" group.
>> To unsubscribe from this topic, visit
>> https://groups.google.com/d/topic/cp2k/Zo4Jyo_nsiE/unsubscribe.
>> To unsubscribe from this group and all its topics, send an email to
>> cp2k+uns... at googlegroups.com.
>> To post to this group, send email to cp... at googlegroups.com.
>> Visit this group at http://groups.google.com/group/cp2k.
>> For more options, visit https://groups.google.com/d/optout.
>>
>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: inputfile.inp
Type: application/octet-stream
Size: 23474 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20141002/8809f43e/attachment.obj>