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@SET BASISDIR /home/USER/cp2k/Potentials
&GLOBAL
PROJECT SiO2
PRINT_LEVEL LOW
RUN_TYPE LR
WALLTIME 23:55:00
&END GLOBAL
&FORCE_EVAL
METHOD QS
STRESS_TENSOR ANALYTICAL
&DFT
BASIS_SET_FILE_NAME ${BASISDIR}/GTH_BASIS_SETS
BASIS_SET_FILE_NAME ${BASISDIR}/BASIS_MOLOPT_UCL
POTENTIAL_FILE_NAME ${BASISDIR}/GTH_POTENTIALS
&MGRID
CUTOFF 1000
REL_CUTOFF 60
&END MGRID
&QS
EPS_DEFAULT 1.0E-15
WF_INTERPOLATION PS
EXTRAPOLATION_ORDER 3
METHOD GPW
&END QS
&SCF
&DIAGONALIZATION OFF
&END DIAGONALIZATION
&MIXING
ALPHA 0.3
METHOD BROYDEN_MIXING
NBROYDEN 8
&END MIXING
!CHOLESKY INVERSE
!SCF_GUESS ATOMIC
SCF_GUESS RESTART
EPS_SCF 1.0E-8
&OT ON
MINIMIZER CG
LINESEARCH 3PNT
PRECONDITIONER FULL_SINGLE_INVERSE
ENERGY_GAP 0.1
&END OT
MAX_SCF 50
&OUTER_SCF
MAX_SCF 50
EPS_SCF 1.0E-8
&END OUTER_SCF
&END SCF
&XC
&XC_FUNCTIONAL
&PBE
SCALE_X 1.0
SCALE_C 1.0
&END PBE
&END XC_FUNCTIONAL
&END XC
&PRINT
&MOMENTS ON
&END MOMENTS
&END PRINT
&END DFT
# to calcualte polarizability for all the system
&PROPERTIES
&LINRES
EPS 1.0E-8
MAX_ITER 100
PRECONDITIONER FULL_SINGLE_INVERSE
&POLAR on
# DO_RAMAN TRUE
&PRINT
&POLAR_MATRIX ON
&EACH
QS_SCF 1
&END EACH
&END POLAR_MATRIX
&END PRINT
&END POLAR
&END LINRES
&END PROPERTIES
&SUBSYS
&CELL
A 9.96180735 0.00000000 0.00000000
B -4.98090367 8.62717823 0.00000000
C 0.00000000 0.00000000 11.00867048
PERIODIC XYZ
&END CELL
&TOPOLOGY
COORD_FILE_FORMAT XYZ
COORD_FILE_NAME ./positions.xyz
&END TOPOLOGY
&PRINT
&ATOMIC_COORDINATES ON
&END
&END
&KIND Si
BASIS_SET TZV2P-GTH-q4
POTENTIAL GTH-PBE-q4
&END KIND
&KIND O
BASIS_SET TZVP-GTH-q6
POTENTIAL GTH-PBE-q6
&END
&END SUBSYS
&PRINT
&STRESS_TENSOR ON
FILENAME __STD_OUT__
&END STRESS_TENSOR
&END PRINT
&END FORCE_EVAL
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