Actually, my cell isn't 4*4*2. I don't know how manny units cell in my supercell here. I attached xyz file.<div><br></div><div>Dmitrii<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Sunday, December 27, 2020 at 3:08:32 PM UTC+11 DMITRII Drugov wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">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)?<div><br></div><div>Thank you,</div><div>Dmitrii<br><div><br></div><div>...</div><div><div> [a.u./Bohr**2] -> [1/cm]                                   5.14048714338585E+03</div><div> </div><div><br></div><div> CELL_TOP| Volume [angstrom^3]:                                        21621.753</div><div> CELL_TOP| Vector a [angstrom    23.070     0.000     0.000    |a| =      23.070</div><div> CELL_TOP| Vector b [angstrom   -10.822    18.744     0.000    |b| =      21.644</div><div> CELL_TOP| Vector c [angstrom     0.000     0.000    50.000    |c| =      50.000</div><div> CELL_TOP| Angle (b,c), alpha [degree]:                                   90.000</div><div> CELL_TOP| Angle (a,c), beta  [degree]:                                   90.000</div><div> CELL_TOP| Angle (a,b), gamma [degree]:                                  120.000</div><div> CELL_TOP| Numerically orthorhombic:                                          NO</div><div> WARNING| Particles:     114     10 at distance [au]:     0.00000000 less than:      0.01889726; increase EMAX_SPLINE.</div><div><br></div><div> *******************************************************************************</div><div> *   ___                                                                       *</div><div> *  /   \                                                                      *</div><div> * [ABORT]                                                                     *</div><div> *  \___/                GEOMETRY wrong or EMAX_SPLINE too small!              *</div><div> *    |                                                                        *</div><div> *  O/|                                                                        *</div><div> * /| |                                                                        *</div><div> * / \                                               fist_neighbor_lists.F:607 *</div><div> *******************************************************************************</div></div></div></blockquote></div>