[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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