Grimme Dispersion with SCC DFTB
Jan-Niclas Luy
luyjan... at gmail.com
Mon May 7 11:06:59 UTC 2018
*Hello,I have a question regarding dispersion corrections for the SCC DFTB
method implemented in CP2K.I tell the program to use Dispersion correction,
but the line in the output shows only zeroes like:*
Core Hamiltonian energy:
-4.17194433927250
Repulsive potential energy:
0.07921577780740
Electronic energy:
0.02107155371499
Dispersion energy:
0.00000000000000
Total energy:
-4.07165700775011
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):
-4.071657007750285
*My input for a simple water molecule looks like:*
&GLOBAL
PROJECT H2O
RUN_TYPE GEO_OPT
PRINT_LEVEL LOW
&END GLOBAL
&FORCE_EVAL
METHOD QS
&DFT
&MGRID
CUTOFF 500
&END MGRID
&QS
METHOD DFTB
&DFTB
SELF_CONSISTENT T
DO_EWALD T
DISPERSION
&PARAMETER
PARAM_FILE_PATH /home/Luyj/test/cp2k510/data/DFTB/scc/
PARAM_FILE_NAME scc_parameter
DISPERSION_PARAMETER_FILE /home/Luyj/test/cp2k510/data/dftd3.dat
DISPERSION_TYPE D3
#UFF_FORCE_FIELD uff_table
&END PARAMETER
&END DFTB
&END QS
&SCF
MAX_SCF 30
EPS_SCF 1.0E-6
SCF_GUESS ATOMIC
&OT
MINIMIZER DIIS
PRECONDITIONER FULL_SINGLE_INVERSE
&END
&END SCF
&END DFT
&SUBSYS
&CELL
ABC 12.4138 12.4138 12.4138
&END CELL
&COORD
O 12.235322 1.376642 10.869880
H 12.415139 2.233125 11.257611
H 11.922476 1.573799 9.986994
&END COORD
&END SUBSYS
&END FORCE_EVAL
&MOTION
&GEO_OPT
TYPE MINIMIZATION
MAX_DR 1.0E-03
MAX_FORCE 1.0E-03
RMS_DR 1.0E-03
RMS_FORCE 1.0E-03
MAX_ITER 200
OPTIMIZER CG
&CG
MAX_STEEP_STEPS 0
RESTART_LIMIT 9.0E-01
&END CG
&END GEO_OPT
&CONSTRAINT
&FIXED_ATOMS
COMPONENTS_TO_FIX XYZ
LIST 1
&END FIXED_ATOMS
&END CONSTRAINT
&END MOTION
*Is something wrong with my input or is parameter set not supported?*
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