qs_dftb_parameters.F error . a bug?

[Jj Ll]

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





thank.



xianjin

unviersity of  nanjing  science and technology

[hut...@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...@chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp...@googlegroups.com wrote: -----
To: cp...@googlegroups.com
From: Jj Ll
Sent by: cp...@googlegroups.com
Date: 01/17/2014 06:27AM
Subject: [CP2K:4904] qs_dftb_parameters.F error . a bug?

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]
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[attachment "opt_temp.in" removed by Jürg Hutter/at/UZH]

[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...@chem.uzh.ch>

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[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

[Irikura, Karl K. Dr. (Fed)]

Sorry, there is indeed a Cl atom.

 

-Karl

 

From: 'Karl Irikura' via cp2k <cp...@googlegroups.com>
Sent: Tuesday, July 22, 2025 11:23 AM
To: cp2k <cp...@googlegroups.com>
Subject: [EXTERNAL] Re: [CP2K:21680] qs_dftb_parameters.F error . a bug?

 

Hi all,

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

 

Thanks,

Karl

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