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

[shixun sun]

Dear CP2K users,

I'm trying to run cutoff test however I run into the following error:

 WARNING| Particles:     114     82 at distance [au]:     0.00000120 less than:      0.01889726; increase EMAX_SPLINE.

 *******************************************************************************

 *   ___                                                                       *

 *  /   \                                                                      *

 * [ABORT]                                                                     *

 *  \___/                GEOMETRY wrong or EMAX_SPLINE too small!              *

 *    |                                                                        *

 *  O/|                                                                        *

 * /| |                                                                        *

 * / \                                               fist_neighbor_lists.F:607 *

 *******************************************************************************

 ===== Routine Calling Stack ===== 

            7 build_neighbor_lists

            6 build_fist_neighbor_lists

            5 topology_generate_bond_3

            4 topology_generate_bond

            3 connectivity_control

            2 topology_control

            1 CP2K

I went to Google group to check, but the solution is still not clear. I tried this again with graphite composites in MS and the result was the same. I just took it out and figured it out, and the error is still this one. I really have no idea. I'd like to consult you

I've attached the input files that I've used and the output file produced.

Any help would be greatly appreciated, thank you.

[Thomas Kühne]

Dear Shixun, 

the error is pretty clear, your particles are way too close, so there must 

be s.th. wrong with either your geometry and/or cell. However, the output 

was created by a completely different input "Si_bulk8.inp“. So maybe in 

addition also an error in your job submission script?!?

Greetings, 

Thomas

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<template.inp><layer.out><GT8_S0X[W_`O)PD6X5KB81V.png>

==============================

Thomas D. Kühne

Dynamics of Condensed Matter

Chair of Theoretical Chemistry

University of Paderborn

Warburger Str. 100

D-33098 Paderborn

Germany

tdku...@mail.upb.de

+49/(0)5251/60-5726

[Fabian Ducry]

Dear Shixun,

Thomas is right, your geometry and/or cell is wrong. These two atoms, for instance, are very close to each other:

 C   12.982580    0.681446    6.979503

 C     1.180181    0.681446    6.979503

Because of the periodic boundaries the distance between them is 0.0000006353 angstrom

If you want periodicity in the system, you have to fix the cell size or the coordinates.

Best,

Fabian