[CP2K:4912] qs_dftb_parameters.F error . a bug?

[Ralph Koitz]

Hi,

The drawback of DFTB is, that you need parameter sets for each *pair* of
atoms in your system. I.e. C-Cl, C-H, C-C, C-F, Cl-H, Cl-F, Cl-Cl, F-H,
F-F, H-H in your case.
The standard cp2k release only contains a small number of parametrized
pairs - in particular halogens are not available. You can try to look
online for other sets that include all your desired chemical elements (
www.dftb.org) and use them instead of the default in cp2k.

Otherwise you are pretty much out of luck, unless you are willing to
generate your own parameters.

Best,
Ralph


On Tue, Jan 21, 2014 at 12:14 PM, 牛牛 <lxj... at gmail.com> wrote:

> 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
>>
>>   --
>>  You received this message because you are subscribed to the Google
>> Groups "cp2k" group.
>>  To unsubscribe from this group and stop receiving emails from it, send
>> an email to cp2k+uns... at googlegroups.com.
>>  To post to this group, send email to cp... at googlegroups.com.
>>  Visit this group at http://groups.google.com/group/cp2k.
>>  For more options, visit https://groups.google.com/groups/opt_out.
>>
>>
>> [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]
>>
>> --
>> You received this message because you are subscribed to a topic in the
>> Google Groups "cp2k" group.
>> To unsubscribe from this topic, visit
>> https://groups.google.com/d/topic/cp2k/m0Pzjx5mv4w/unsubscribe.
>> To unsubscribe from this group and all its topics, send an email to
>> cp2k+uns... at googlegroups.com.
>>
>> To post to this group, send email to cp... at googlegroups.com.
>> Visit this group at http://groups.google.com/group/cp2k.
>> For more options, visit https://groups.google.com/groups/opt_out.
>>
>
>  --
> You received this message because you are subscribed to the Google Groups
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an
> email to cp2k+uns... at googlegroups.com.
> To post to this group, send email to cp... at googlegroups.com.
> Visit this group at http://groups.google.com/group/cp2k.
> For more options, visit https://groups.google.com/groups/opt_out.
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20140121/2953ae8c/attachment.htm>