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

[DMITRII Drugov]

Actually, my cell isn't 4*4*2. I don't know how manny units cell in my 
supercell here. I attached xyz file.

Dmitrii

On Sunday, December 27, 2020 at 3:08:32 PM UTC+11 DMITRII Drugov wrote:

> Hello guys, I try to optimize Au(111) 4*4*2 cell with following input but 
> I am getting the error "GEOMETRY wrong or EMAX_SPLINE too small!". Do you 
> know where I can get right abc parameters for my cell? I build my slab in 
> Avogadro and it gives me negative and positive coordinates in xyz. 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)?
>
> 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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