[CP2K:4944] qs_dftb_parameters.F error . a bug?

[牛牛]

Hi，
    How to  provide parameters to C -Cl?  I just use SCC-DFTB.

when i take other molecular  (such C4H8N8N8) , it   works  OK.

And,  the problem hapen again if i take element F.

thanks.



2014/1/21 <hut... at chem.uzh.ch>

> Hi
>
> you did not provide parameters for the pair C-Cl.
>
> regards
>
> Juerg
>
> --------------------------------------------------------------
> Juerg Hutter                         Phone : ++41 44 635 4491
> Institut für Chemie                  FAX   : ++41 44 635 6838
> 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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