Bulk modulus of silicon with CP2K
leila
leila... at gmail.com
Mon Aug 12 09:57:53 UTC 2013
Hi all,
I simulated the silicon with 64 atoms and calculated the energy-volume plot
and fitted with murnaghan.
I found the lattice parameter 5.48 A ( lattice parameter in experiment is
5.44 A), That is OK but the bulk modulus is 63 GPa that is very low. (B_exp
= 100 GPa)
I really don' t know why cp2k gets B so low???
I tried with DZVP basis set and PBE functional with 280 Ryd cut off for
density.
I also checked with TZVP, it is not changing so much. It is 66 GPa.
Can anybody help me with that?
You can find my inputfile in below.
&GLOBAL
PROJECT si64-10.88A
PRINT_LEVEL LOW
RUN_TYPE GEO_OPT
&END GLOBAL
&MOTION
&CELL_OPT
TYPE GEO_OPT
OPTIMIZER CG
MAX_ITER 20
EXTERNAL_PRESSURE [bar] 1.0
MAX_DR 0.02
RMS_DR 0.01
MAX_FORCE 0.0002
RMS_FORCE 0.0001
KEEP_ANGLES
&CG
&LINE_SEARCH
TYPE 2PNT
&2PNT
&END
&END
&END
&END
&GEO_OPT
MAX_ITER 200
MINIMIZER BFGS
&END
&PRINT
&STRESS
&END STRESS
&RESTART
&EACH
CELL_OPT 1
&END
&END
&END
&END
&FORCE_EVAL
METHOD QS
STRESS_TENSOR ANALYTICAL
&DFT
BASIS_SET_FILE_NAME ./BASIS_MOLOPT
POTENTIAL_FILE_NAME ./GTH_POTENTIALS
&MGRID
CUTOFF 280
&END MGRID
&QS
METHOD GPW
&END QS
&SCF
SCF_GUESS RESTART
MAX_SCF 20
EPS_SCF 1.0e-5
&OUTER_SCF
EPS_SCF 1.0E-5
&END
&OT ON
# MINIMIZER DIIS
ROTATION
&END OT
&PRINT
&RESTART
BACKUP_COPIES 0
&END RESTART
&END PRINT
&END SCF
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&vdW_POTENTIAL
DISPERSION_FUNCTIONAL PAIR_POTENTIAL
&PAIR_POTENTIAL
TYPE DFTD3
CALCULATE_C9_TERM .TRUE.
REFERENCE_C9_TERM .TRUE.
LONG_RANGE_CORRECTION .TRUE.
PARAMETER_FILE_NAME ./dftd3.dat
REFERENCE_FUNCTIONAL PBE
R_CUTOFF 8.
EPS_CN 0.01
&END PAIR_POTENTIAL
&END vdW_POTENTIAL
&END XC
&END DFT
&SUBSYS
&TOPOLOGY
COORD_FILE_NAME ./GEOMETRY.xyz
COORDINATE XYZ
# CONNECTIVITY OFF
&END TOPOLOGY
&KIND Si
BASIS_SET DZVP-MOLOPT-SR-GTH
# BASIS_SET SZV-MOLOPT-SR-GTH
# BASIS_SET TZVP-MOLOPT-GTH
POTENTIAL GTH-PBE-q4
&END
&CELL
ABC 10.88 10.88 10.88
&END
&END SUBSYS
&END
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