[CP2K:6800] Re: GEOMETRY wrong or EMAX_SPLINE too small!

Matt W MattWa... at gmail.com
Sun Jul 19 09:02:06 CEST 2015


Hi,

I think the lattice parameters are off - you give a set on nonorthogonal 
lattice vectors and then you specify the angles - I have no idea what this 
does.

Try with just the lattice vectors or giving ABC and alpha_beta_gamma

Matt

On Sunday, July 19, 2015 at 4:11:55 AM UTC+1, Henrique Junior wrote:
>
> Thank you for all your patience answering my questions, friends, but here 
> I go again:
>
> I'm testing with another structure (attached, determined by X-Ray 
> diffraction too). Looking at the manual I've tried this (with arbitrary 
> values like 9.0, 99.0, 999.0 etc for EMAX_SPLINE just for a try):
>
>
>  &FORCE_EVAL
>
>  &MM
>
>    &FORCEFIELD
>
>     &SPLINE
>
>      EMAX_SPLINE 99.0
>
>     &END SPLINE
>
>    &END FORCEFIELD
>
>  &END MM
>
> ...
>
>
>  The error persists:
>
>
>  WARNING| Particles: 30 17 at distance [au]: 0.00113006 less than: 
> 0.01889726; increase EMAX_SPLINE.
>
>  ******************************************************************
>
> *** ERROR in build_neighbor_lists (MODULE fist_neighbor_lists) ***
>
> ******************************************************************
>
>  *** GEOMETRY wrong or EMAX_SPLINE too small! ***
>
>  *** Program stopped at line number 654 of MODULE fist_neighbor_lists ***
>
>  The distance that CP2K is complaining about (0.00113006 au) is equal to 
> 5.98001996e-04 A (very, very small) but as far as I can see, my coordinates 
> havent changed in my input (compared to my .cif file) and everything is OK.
>
> I have deleted some units from my unitary cell because I'm using FPBU to 
> test specific Cu—Cu distances.
>
>
>  
>  
> 2015-07-18 17:53 GMT-03:00 Matt W <Matt... at gmail.com <javascript:>>:
>
>> 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
>>> 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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>
>
>
> -- 
> *Henrique C. S. Junior*
> Químico Industrial - UFRRJ
> Mestrando em Química Inorgânica - UFRRJ
> Centro de Processamento de Dados - PMP
>  
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