mirror of
https://github.com/cp2k/cp2k.git
synced 2026-07-29 06:35:28 -04:00
120 lines
2.4 KiB
Text
120 lines
2.4 KiB
Text
&GLOBAL
|
|
PRINT_LEVEL MEDIUM
|
|
PROJECT H2plus2_implicit_md
|
|
RUN_TYPE MD
|
|
! EXTENDED_FFT_LENGTHS ! enable for large systems and FFTW
|
|
&END GLOBAL
|
|
|
|
&MOTION
|
|
&MD
|
|
ENSEMBLE NVE
|
|
STEPS 5
|
|
TEMPERATURE 300
|
|
TIMESTEP [fs] 0.125
|
|
&END MD
|
|
&END MOTION
|
|
|
|
&FORCE_EVAL
|
|
METHOD Quickstep
|
|
&DFT
|
|
BASIS_SET_FILE_NAME BASIS_MOLOPT
|
|
CHARGE +2
|
|
POTENTIAL_FILE_NAME GTH_POTENTIALS
|
|
&LS_SCF
|
|
EPS_FILTER 1.0E-7
|
|
EPS_SCF 1.0E-7
|
|
MAX_SCF 30
|
|
MIXING_FRACTION 0.45
|
|
MU -0.20
|
|
PERFORM_MU_SCAN off
|
|
PURIFICATION_METHOD TRS4
|
|
REPORT_ALL_SPARSITIES off
|
|
S_PRECONDITIONER NONE
|
|
&END LS_SCF
|
|
&MGRID
|
|
CUTOFF 250
|
|
NGRIDS 4
|
|
&RS_GRID
|
|
DISTRIBUTION_TYPE DISTRIBUTED
|
|
&END RS_GRID
|
|
&END MGRID
|
|
&POISSON
|
|
POISSON_SOLVER IMPLICIT
|
|
&IMPLICIT
|
|
BOUNDARY_CONDITIONS PERIODIC
|
|
MAX_ITER 300
|
|
OR_PARAMETER 1.0E-00
|
|
TOL 1.0E-9
|
|
&DIELECTRIC
|
|
DERIVATIVE_METHOD cd7
|
|
DIELECTRIC_CONSTANT 2.0
|
|
DIELECTRIC_CORE_CORRECTION .TRUE.
|
|
RHO_MAX 2.0e-3
|
|
RHO_MIN 1.0e-4
|
|
&END DIELECTRIC
|
|
&END IMPLICIT
|
|
&END POISSON
|
|
&PRINT
|
|
&E_DENSITY_CUBE off
|
|
STRIDE 1 1 1
|
|
&END E_DENSITY_CUBE
|
|
&IMPLICIT_PSOLVER
|
|
&DIELECTRIC_CUBE off
|
|
STRIDE 1 1 1
|
|
&END DIELECTRIC_CUBE
|
|
&END IMPLICIT_PSOLVER
|
|
&TOT_DENSITY_CUBE off
|
|
STRIDE 1 1 1
|
|
&END TOT_DENSITY_CUBE
|
|
&V_HARTREE_CUBE off
|
|
STRIDE 1 1 1
|
|
&END V_HARTREE_CUBE
|
|
&END PRINT
|
|
&QS
|
|
EPS_DEFAULT 1.0E-10
|
|
LS_SCF off
|
|
&DISTRIBUTION
|
|
BASIC_OPTIMIZATION .FALSE.
|
|
BASIC_SPATIAL_OPTIMIZATION .TRUE.
|
|
&END DISTRIBUTION
|
|
&END QS
|
|
&SCF
|
|
EPS_SCF 1.0E-6
|
|
MAX_SCF 31
|
|
SCF_GUESS ATOMIC
|
|
&OT
|
|
MINIMIZER DIIS
|
|
PRECONDITIONER FULL_ALL
|
|
&END OT
|
|
&OUTER_SCF
|
|
EPS_SCF 1.0E-6
|
|
MAX_SCF 50
|
|
&END OUTER_SCF
|
|
&PRINT
|
|
&RESTART off
|
|
BACKUP_COPIES 0
|
|
&EACH
|
|
QS_SCF 10
|
|
&END EACH
|
|
&END RESTART
|
|
&END PRINT
|
|
&END SCF
|
|
&XC
|
|
&XC_FUNCTIONAL PBE
|
|
&END XC_FUNCTIONAL
|
|
&END XC
|
|
&END DFT
|
|
&SUBSYS
|
|
&CELL
|
|
ABC 8.0 8.0 8.0
|
|
&END CELL
|
|
&COORD
|
|
H 3.500 4.000 4.000
|
|
H 4.500 4.000 4.000
|
|
&END COORD
|
|
&KIND H
|
|
BASIS_SET DZVP-MOLOPT-SR-GTH
|
|
POTENTIAL GTH-PBE-q1
|
|
&END KIND
|
|
&END SUBSYS
|
|
&END FORCE_EVAL
|