[CP2K-user] strange curve of the binding energy of Na-Cl
mejdeddine mokhtar
mejdit... at gmail.com
Mon Jul 6 12:56:44 UTC 2020
Dear CP2K developers and users,
I've tried to compute the binding energy of Na _ Cl (singlet state so the
Multiplicity should be 1)but I got a strange curve at large distances. I
don't have a lot o experience in using cp2k so I attached the script that
I've used to calculate the potential energy at varying distance. Could
someone check if I did something wrong? any help would be appreciated.
&GLOBAL
PROJECT NaCl
RUN_TYPE ENERGY
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME GTH_POTENTIALS
CHARGE 0
MULTIPLICITY 1
&MGRID
CUTOFF [Ry] 400
&END
&QS
METHOD GPW
EPS_DEFAULT 1.0E-6
&END
&POISSON # POISSON solver for non-periodic
calculation
PERIODIC NONE
PSOLVER WAVELET
&END
&SCF
SCF_GUESS ATOMIC ! can be used to RESTART an interrupted calculation
MAX_SCF 300
EPS_SCF 1.0E-6 ! accuracy of the SCF procedure typically 1.0E-6 -
1.0E-7
&OT
PRECONDITIONER FULL_SINGLE_INVERSE
MINIMIZER DIIS
&END OT
&MIXING
METHOD BROYDEN_MIXING
ALPHA 0.4
BETA 1.5
NBROYDEN 8
&END MIXING
&OUTER_SCF ! repeat the inner SCF cycle 10 times
MAX_SCF 100
EPS_SCF 1.0E-5 ! must match the above
OPTIMIZER DIIS
&END
&END SCF
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC [angstrom] 10.00 10.00 10.00
&END CELL
&COORD
Na 0.0 0.0 0.0
Cl 0.0 0.0 MYDIST
&END COORD
&TOPOLOGY
CONNECTIVITY GENERATE
&GENERATE
BONDLENGTH_MAX 9
&END
&END
&KIND Na
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
&END KIND
&KIND Cl
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE
&END KIND
&END SUBSYS
&END FORCE_EVAL
The bash script used to get the calculation running is the following:
rm -f ener_profile
#for dist in `seq 2.3 0.1 6.0`
for dist in 4.0 5.0 6.0 7.0 8.0 10.0; do
#
# compute energy
#
echo "Computing potential energy for distance $dist"
sed "s/MYDIST/${dist}/g" mode1.inp > inp
cp2k.popt inp > out
ener=`grep ' ENERGY| Total FORCE_EVAL' out | awk '{print $NF}'`
echo $dist $ener >> ener_profile
done
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