[CP2K:6794] Re: GEOMETRY wrong or EMAX_SPLINE too small!

[Matt W]

Hi, 

maybe you've got your lattice parameters incorrect then? Two atoms are on 
top of each other with.

Matt

On Saturday, July 18, 2015 at 1:07:30 PM UTC+1, Henrique Junior wrote:
>
> Thanks, Rolf,
> In this case, the structure was determined using X-Ray diffraction and 
> hydrogens are optimized via DFT, so, the structure is probably correct. Is 
> there a way to fix this problem wothout changing my structure?
> By the way, I've used Avogadro2 to generate my input (so I don't have to 
> write it from scratch).
>
>
> ----------
> *Henrique C. S. Junior*
> Químico Industrial - UFRRJ
> Mestrando em Química Inorgânica - UFRRJ
> Centro de Processamento de Dados - PMP
>
>
> ------------------------------
> Date: Sat, 18 Jul 2015 01:46:08 -0700
> From: rolf... at gmail.com <javascript:>
> To: cp... at googlegroups.com <javascript:>
> Subject: [CP2K:6794] Re: GEOMETRY wrong or EMAX_SPLINE too small!
>
> Hi,
>
> Too atoms are too close ?
>
> WARNING| Particles:      96     25 at distance [au]:     0.00075400 less 
> than:      0.01889726; increase EMAX_SPLINE.
>
> When i encounter this error, i'll change the geometry of the involved 
> atoms and it goes smoothly after.
>
> On Friday, July 17, 2015 at 10:01:18 PM UTC+2, Henrique Junior wrote:
>
> Doing my first steps with cp2k I've bumped in this error: GEOMETRY wrong 
> or EMAX_SPLINE too small! (files attached).
> My intention is to use cp2k to calculate the magnetic coupling in solid 
> state between two coppers (by evaluating different possible distances of 
> Cu-Cu interactions).
> (I'm not trying broken symmetry yet, this is just my first attempt).
>
> Thanks in advance
>
>
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