[CP2K:339] Re: Geometry Optimization fails without proper messages

[Teodoro Laino]

Rad,

that part of the input sounds ok.. but as Fawzi said the problem can  
be 2:

1) bad-condition number for the S-matrix:
      see message from Matthias Krack to know how to discovery if  
this is the problem:
http://groups.google.com/group/cp2k/browse_thread/thread/ 
c60bb1b02b90b195/5de37a61f81ee86d?lnk=gst&q=matthias+krack 
+cholesky#5de37a61f81ee86d

(the address is on 1 single line in case your e-mail client should  
break it in 2 lines)

2) bad geometries/units (in this case I need to see the full input).

Cheers
Teo

On 15 Oct 2007, at 14:59, Fawzi Mohamed wrote:

>
>> ********************************************************************* 
>> *
>> *******
>>  *** 08:40:49 ERRORL2 in cp_fm_cholesky:cp_fm_cholesky_decompose
>> processor ***
>>  ***      0  err=-300  condition FAILED at line
>> 116                        ***
>>
>> ********************************************************************* 
>> *
>> *******
>>
>>  ===== Routine Calling Stack =====
>>
>>             9 cp_fm_cholesky_decompose
>>             8 init_scf_run
>>             7 qs_energies
>>             6 qs_forces
>>             5 cp_eval_at
>>             4 cp_cg_main
>>             3 geoopt_cg
>>             2 qs_geo_opt
>>             1 CP2K
>>
>
> mmmhh,
> cholesky decompose...
> did it ever do a geometry optimization step?
>   Normally this problem (non positive defined S matrix) comes up with
> very unphysical geometries or very diffuse functions in condensed  
> phase.
> Are you sure that your geometry and cell are sensible?
>
> Fawzi
>
> >