[CP2K:4904] qs_dftb_parameters.F error . a bug?

[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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[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]