[CP2K-user] [CP2K:14439] GEOMETRY wrong or EMAX_SPLINE too small!

[Thomas Kühne]

Dear Dmitrii, 

> Should I just take absolute sum of CELL_TOP| by Vector a, b, and c for correct abc cell parameters (see output with error and cell_top section below)?

no this is definitely not the way to go. How did you obtain the given lattice vectors in the first place? 
Since the cell has to be commensurate wrt to your periodic boundary conditions, they can not be 
simply obtained by "visual inspection“. 

Greetings, 
Thomas

> 
> Thank you,
> Dmitrii
> 
> ...
>  [a.u./Bohr**2] -> [1/cm]                                   5.14048714338585E+03
>  
> 
>  CELL_TOP| Volume [angstrom^3]:                                        21621.753
>  CELL_TOP| Vector a [angstrom    23.070     0.000     0.000    |a| =      23.070
>  CELL_TOP| Vector b [angstrom   -10.822    18.744     0.000    |b| =      21.644
>  CELL_TOP| Vector c [angstrom     0.000     0.000    50.000    |c| =      50.000
>  CELL_TOP| Angle (b,c), alpha [degree]:                                   90.000
>  CELL_TOP| Angle (a,c), beta  [degree]:                                   90.000
>  CELL_TOP| Angle (a,b), gamma [degree]:                                  120.000
>  CELL_TOP| Numerically orthorhombic:                                          NO
>  WARNING| Particles:     114     10 at distance [au]:     0.00000000 less than:      0.01889726; increase EMAX_SPLINE.
> 
>  *******************************************************************************
>  *   ___                                                                       *
>  *  /   \                                                                      *
>  * [ABORT]                                                                     *
>  *  \___/                GEOMETRY wrong or EMAX_SPLINE too small!              *
>  *    |                                                                        *
>  *  O/|                                                                        *
>  * /| |                                                                        *
>  * / \                                               fist_neighbor_lists.F:607 *
>  *******************************************************************************
> 
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> <Au111_geometry.inp>



==============================
Thomas D. Kühne
Dynamics of Condensed Matter
Chair of Theoretical Chemistry
University of Paderborn
Warburger Str. 100
D-33098 Paderborn
Germany
tdku... at mail.upb.de
+49/(0)5251/60-5726

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