[CP2K:9377] dftb-Hirschfeld charges not available

hut... at chem.uzh.ch hut... at chem.uzh.ch
Tue Sep 19 13:47:47 UTC 2017


If the global print level is LOW, the message should disappear.

BTW there is no SIC method in DFTB implemented. The &SIC section 
will be ignored.


Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                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: cp2k <cp... at googlegroups.com>
From: Kit Tang 
Sent by: cp... at googlegroups.com
Date: 09/08/2017 12:35PM
Subject: [CP2K:9377] dftb-Hirschfeld charges not available

Dear CP2K expert,
i am currently optimizing my molecule by using DFTB method.
i found there is an error as per below captured:
 *** 18:27:03 WARNING in qs_scf_post_dftb:scf_post_calculation_dftb :: *** *** UNIMPLEMENTED, Hirschfeld charges not available for DFTB method.  ***
although i will not stop my calculation, is there any way to disable this error in my output file?
i didnt request any print for Hirschfeld in  /FORCE_EVAL/ DFT/ PRINT / HIRSHFELD
below is my truncated input.
        &DFT                 MULTIPLICITY 2                CHARGE -1                LSD                &SIC                        ORBITAL_SET UNPAIRED                        SIC_METHOD MAURI_SPZ                        SIC_SCALING_A 0.3                        SIC_SCALING_B 0.2                &END SIC                &QS                              METHOD DFTB                                      &DFTB                                SELF_CONSISTENT    T                                DO_EWALD           F                                DIAGONAL_DFTB3     T                                DISPERSION         T                                &PARAMETER                                  PARAM_FILE_PATH                                    PARAM_FILE_NAME                                    UFF_FORCE_FIELD  uff_table                                &END PARAMETER                                      &END DFTB                &END QS
                &SCF                        EPS_SCF 5.0E-6                        SCF_GUESS ATOMIC                        MAX_SCF 50                              &OT                        MINIMIZER DIIS                        PRECONDITIONER FULL_SINGLE_INVERSE                        &END OT                              &OUTER_SCF                                       EPS_SCF 1.0E-6                                MAX_SCF 5                              &END                &END SCF                &POISSON                        PERIODIC NONE                        POISSON_SOLVER MT                &END POISSON        &END DFT


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