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

DMITRII Drugov dresear... at gmail.com
Sun Dec 27 04:08:32 UTC 2020


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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