[CP2K:7048] tddfpt xc section missing

hut... at chem.uzh.ch hut... at chem.uzh.ch
Wed Oct 14 09:50:54 CEST 2015


Hi

you also need an XC section in the DFT section.

DFT/XC defines the XC functional for the ground state DFT calculation.
The TDDTPT/XC section defines the functional for the kernel.
Have a look for sample inputs in

cp2k/tests/QS/regtest-tddfpt

regards

Juerg
--------------------------------------------------------------
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: 10/14/2015 08:36AM
Subject: [CP2K:7048] tddfpt xc section missing

Dear Cp2k user,
im running a tddfpt calculation in cp2k but encountered an error  *********************************************************** *** ERROR in read_dft_control (MODULE cp_control_utils) *** ***********************************************************
 *** XC section missing. ***
&GLOBAL  PROJECT tddfpt  RUN_TYPE SPECTRA  PRINT_LEVEL MEDIUM&END GLOBAL&FORCE_EVAL        METHOD Quickstep        &SUBSYS.......................                &END COORD        &END SUBSYS        &DFT                EXCITATIONS TDDFPT                &TDDFPT                        CONVERGENCE 1.0E-005                        DIAG_METHOD DAVIDSON                        NEV 100                &XC                        &XC_FUNCTIONAL PBE                        &END XC_FUNCTIONAL                        &VDW_POTENTIAL                          DISPERSION_FUNCTIONAL PAIR_POTENTIAL                          &PAIR_POTENTIAL                            TYPE DFTD3(BJ)                            PARAMETER_FILE_NAME /share/apps/cp2k/cp2k-2.6.1/data/dftd3.dat                            REFERENCE_FUNCTIONAL PBE                            CALCULATE_C9_TERM ON                          &END PAIR_POTENTIAL                        &END VDW_POTENTIAL                &END XC                &END TDDFPT                BASIS_SET_FILE_NAME  /share/apps/cp2k/cp2k-2.6.1/data/BASIS_MOLOPT                POTENTIAL_FILE_NAME  /share/apps/cp2k/cp2k-2.6.1/data/GTH_POTENTIALS                MULTIPLICITY 2                CHARGE -1                ROKS ON                &QS                        EPS_DEFAULT 1.0E-10                &END QS                &MGRID                        NGRIDS 5                        CUTOFF 280                        REL_CUTOFF 40                &END MGRID                &SCF                        SCF_GUESS ATOMIC                        EPS_SCF 1.0E-5                        MAX_SCF 100                        &OT ON                                MINIMIZER DIIS                                ROTATION ON                        &END OT                        &MIXING T                                METHOD BROYDEN_MIXING                                ALPHA 0.4                                NBROYDEN 8                        &END MIXING                &END SCF                &POISSON                        PERIODIC NONE                        POISSON_SOLVER MT                &END POISSON        &END DFT&END FORCE_EVAL

I have tried many dfifferent setting but still cp2k cant locate the XC functional under TDDFPT section.
RgdsAlfred



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