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

[Henrique C. S. Junior]

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.d... at gmail.com
To: cp... at googlegroups.com
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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