Geometry Optimization fails without proper messages

Teodoro Laino teodor... at gmail.com
Mon Oct 15 21:42:11 CEST 2007


>  *************************************
>  *** ERROR in build_neighbor_lists ***
>  *************************************
>
>  *** GEOMETRY wrong or EMAX_SPLINE too small! ***
>
>
>  ===== Routine Calling Stack =====
>
>             8 build_neighbor_lists
>             7 build_fist_neighbor_lists
>             6 topology_generate_bond_3
>             5 topology_generate_bond
>             4 connectivity_control
>             3 topology_control
>             2 quickstep_create_force_env
>             1 CP2K
>
> The key word EMAX_SPLINE is applicable only to the MM system as far as
> I could see in the document.
>
> Do you have any suggestions?


the message says:

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

Since you're not doing an MM the geometry must be wrong.. and  
indeed.. let's have a look together
at particles 64 and 76:

O      5.485      1.359      -2.189
O      3.653      1.690      -3.321
                                         O      5.110      6.158       
-1.802 <=================
O      3.817      7.944      -2.189
[..]
O      3.653      1.690      3.319
                                        O      5.110      6.158       
4.838   <=================
O      3.817      7.944      4.452

You are using a cell of : 9.3027   9.3027   6.6403 angstrom..
if you apply PBC particle 64 and 76 are simply the same particle. Are  
you sure about the cell size???

The reason why you get this message is because by default cp2k  tries  
to generate a topology and
to do that we use the neighbor lists of the classical module.
In this case you've been lucky because this just showed your error in  
setting up the coordinates..

Cheers
Teo

p.s.: I posted the message on the group because in this way we keep  
track of them and hopefully we
won't repeat things N times ;-)

On 15 Oct 2007, at 21:25, Rad wrote:
> Teo,
>
> I tried with SCALED key word for the fractional coordinates as well as
> ANGSTROM for the orthogonal (not scaled) coordinates from Mercury.
> The error I am getting is
> CELL_REF| Grid size for subcell
> generation                                2.000
>  WARNING| Particles:      76     64 at distance [au]:     0.00056692
> less than:      0.01889726; increase EMAX_SPLINE.
>
>
>  *************************************
>  *** ERROR in build_neighbor_lists ***
>  *************************************
>
>  *** GEOMETRY wrong or EMAX_SPLINE too small! ***
>
>
>  ===== Routine Calling Stack =====
>
>             8 build_neighbor_lists
>             7 build_fist_neighbor_lists
>             6 topology_generate_bond_3
>             5 topology_generate_bond
>             4 connectivity_control
>             3 topology_control
>             2 quickstep_create_force_env
>             1 CP2K
> [...]
>
> The key word EMAX_SPLINE is applicable only to the MM system as far as
> I could see in the document.
>
> Do you have any suggestions?
>
> Thanks
> Rad






More information about the CP2K-user mailing list