[CP2K-user] [CP2K:21680] qs_dftb_parameters.F error . a bug?

['Karl Irikura' via cp2k]

Hi all,
I just got the same error for the <O> <CL> pair, but there are no Cl atoms 
in my system. 

Thanks,
Karl

On Tuesday, January 21, 2014 at 5:57:26 AM UTC-5 hut... at chem.uzh.ch wrote:

> Hi
>
> you did not provide parameters for the pair C-Cl.
>
> regards
>
> Juerg 
>
> --------------------------------------------------------------
> Juerg Hutter Phone : ++41 44 635 4491 <+41%2044%20635%2044%2091>
> Institut für Chemie FAX : ++41 44 635 6838 <+41%2044%20635%2068%2038>
> Universität Zürich E-mail: hut... at chem.uzh.ch
> Winterthurerstrasse 190
> CH-8057 Zürich, Switzerland
> ---------------------------------------------------------------
>
> -----cp... at googlegroups.com wrote: -----
> To: cp... at googlegroups.com
> From: Jj Ll 
> Sent by: cp... at googlegroups.com
> Date: 01/17/2014 06:27AM
> Subject: [CP2K:4904] qs_dftb_parameters.F error . a bug?
>
> hi guys,
>
> i use  SCC-DFTB to do  some optimize.
>
> but  it is  a error  here.
>
>
>
>
>  *****************************************************************************
>
>  *****************************************************************************
>  CP2K| Failure in assigning KINDS <C> and <CL> to a DFTB interaction 
> pair!qs_dftb_parameters.F line 206
>  CP2K| Abnormal program termination, stopped by process number 3
>  CP2K| Failure in assigning KINDS <C> and <CL> to a DFTB interaction 
> pair!qs_dftb_parameters.F line 206
>  CP2K| Abnormal program termination, stopped by process number 1
>  CP2K| Failure in assigning KINDS <C> and <CL> to a DFTB interaction 
> pair!qs_dftb_parameters.F line 206
>  CP2K| Abnormal program termination, stopped by process number 2
>  *** 13:23:44 ERRORL3 in qs_dftb_parameters:qs_dftb_param_init processor 0 
> ***
>  ***  :: err=-300 Failure in assigning KINDS <C> and <CL> to a DFTB        
> ***
>  *** interaction pair!qs_dftb_parameters.F line 206                        
> ***
>
>  *****************************************************************************
>
>
>  ===== Routine Calling Stack ===== 
>
>             3 qs_init_subsys
>             2 quickstep_create_force_env
>             1 CP2K
>  CP2K| Failure in assigning KINDS <C> and <CL> to a DFTB interaction 
> pair!qs_dftb_parameters.F line 206
>  CP2K| Abnormal program termination, stopped by process number 0
>
>
> it  seem   something wrong  with  element F.  
>
>
>
>
> thank.
>
>
>
> xianjin
>
> unviersity of  nanjing  science and technology
>
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>
> [attachment "f2311.cif" removed by Jürg Hutter/at/UZH]
> [attachment "opt.out" removed by Jürg Hutter/at/UZH]
> [attachment "opt_temp.in" removed by Jürg Hutter/at/UZH]
>

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