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

[Henrique Junior]

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 <MattWa... at gmail.com>:

> 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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