[CP2K-user] [EXTERNAL] Re: [CP2K:21679] qs_dftb_parameters.F error . a bug?

['Irikura, Karl K. Dr. (Fed)' via cp2k]

Sorry, there is indeed a Cl atom.

-Karl

From: 'Karl Irikura' via cp2k <cp2k at googlegroups.com>
Sent: Tuesday, July 22, 2025 11:23 AM
To: cp2k <cp2k at 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
On Tuesday, January 21, 2014 at 5:57:26 AM UTC-5 hut... at chem.uzh.ch<mailto: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<tel:+41%2044%20635%2044%2091>
Institut für Chemie FAX : ++41 44 635 6838<tel:+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

--
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<http://opt_temp.in/>" removed by Jürg Hutter/at/UZH]
--
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+unsubscribe at googlegroups.com<mailto:cp2k+unsubscribe at googlegroups.com>.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/3eb9651c-410f-498a-b34b-abb36af64bb5n%40googlegroups.com<https://groups.google.com/d/msgid/cp2k/3eb9651c-410f-498a-b34b-abb36af64bb5n%40googlegroups.com?utm_medium=email&utm_source=footer>.

-- 
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+unsubscribe at googlegroups.com.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/SA1PR09MB8688F8073DC6B61B3E46CFBCEF5CA%40SA1PR09MB8688.namprd09.prod.outlook.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20250722/09d31366/attachment-0001.htm>