[CP2K-user] How do I create a linear e-field ?
Evelyn Navarro
easa... at gmail.com
Wed May 19 14:33:56 UTC 2021
Hello,All
I'm trying to make a linear e-field,but there's an error here that
says efield_filed.I don't know what that means.
&FORCE_EVAL
METHOD Quickstep
&DFT
&REAL_TIME_PROPAGATION
MAX_ITER 50
MAT_EXP TAYLOR
EPS_ITER 1.0E-9
INITIAL_WFN RT_RESTART
&END
&EFIELD
INTENSITY 2.6E12
POLARISATION 0 1 0
WAVELENGTH 210
ENVELOP RAMP
&RAMP_ENV
START_STEP_IN 10000
END_STEP_IN 20000
START_STEP_OUT 30000
END_STEP_OUT 40000
&END
&END
&POISSON
PERIODIC X
POISSON_SOLVER MT
&MT
ALPHA 7.0
REL_CUTOFF 1
&END MT
&END POISSON
&QS
EPS_DEFAULT 1.0E-12
EPS_PGF_ORB 1.0E-12
METHOD xTB
&xTB
CHECK_ATOMIC_CHARGES F
&PARAMETER
DISPERSION_PARAMETER_FILE dftd3.dat
&END PARAMETER
&END
&END QS
&SCF
SCF_GUESS MOPAC
EPS_SCF 1.e-4
&OT
PRECONDITIONER FULL_SINGLE_INVERSE
MINIMIZER DIIS
&END
&OUTER_SCF
MAX_SCF 30
EPS_SCF 1.e-4
&END
MAX_SCF 100
&END SCF
&END DFT
&SUBSYS
&CELL
ABC 13.042 24 0.2
PERIODIC X
&END CELL
&TOPOLOGY
COORD_FILE_FORMAT PDB
COORD_FILE_NAME hbn108nve.pdb
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT hbn108nve
RUN_TYPE MD
PRINT_LEVEL LOW
&END GLOBAL
&MOTION
&CONSTRAINT
&FIXED_ATOMS
LIST 2 3 9 10 20 21
COMPONENTS_TO_FIX XYZ
&END FIXED_ATOMS
&FIXED_ATOMS
COMPONENTS_TO_FIX Z
LIST 1..108
&END FIXED_ATOMS
&END CONSTRAINT
&PRINT
&TRAJECTORY
&EACH
MD 1
&END
&END
&END
&MD
ENSEMBLE NVE
STEPS 50000
TIMESTEP 1
TEMPERATURE 300.0
&END MD
&END MOTION
Best wishes,
Evelyn
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