Problems of IR and dipole calculation
Ross, Sun
sunshou... at yahoo.com.cn
Wed Oct 20 02:04:59 UTC 2010
Hi everybody,
I calculated MOMENTS and TOTAL_DIPOLE of a small molecularwith berry
phase. However, the results are different from that of calculated with
CPMD, in fact, the Dipoles (~1.0E+02) calculated with cp2k is much
bigger than the dipoles (~1.0E-05) calculated with CPMD. Does anyone
know why? And the calculated IR spectrum is also different from the
results from CPMD. Does anyone know the resons?
Here is part of my setting:
&POISSON
PERIODIC NONE
POISSON_SOLVER MT
&END POISSON
&MGRID
CUTOFF 400
NGRIDS 4
REL_CUTOFF 40
&END MGRID
&QS
EPS_DEFAULT 1.0E-13
EPS_GVG 1.0E-7
EPS_PGF_ORB 1.0E-7
EXTRAPOLATION PS
EXTRAPOLATION_ORDER 4
&END QS
&SCF
EPS_SCF 1.0E-7
MAX_SCF 100
EPS_SCF_HIST 1.0E-7
SCF_GUESS history_restart
&OT T
MINIMIZER DIIS
N_DIIS 4
PRECONDITIONER FULL_ALL
ENERGY_GAP 0.001
EPS_IRAC 1.0E-7
STEPSIZE 0.1
&END OT
&OUTER_SCF ON
EPS_SCF 1.0E-7
MAX_SCF 100
STEP_SIZE 0.1
EXTRAPOLATION_ORDER 4
OPTIMIZER DIIS
&END OUTER_SCF
&PRINT
&RESTART_HISTORY
FILENAME =Dipole_RESTART_HISTORY.wfn
ADD_LAST NUMERIC
BACKUP_COPIES 7
&EACH
__ROOT__ 1
MD 1
QS_SCF 0
&END EACH
&END RESTART_HISTORY
&END PRINT
&END SCF
&LOCALIZE T
EPS_LOCALIZATION 1.0E-4
EPS_OCCUPATION 1.E-6
OPERATOR BERRY
METHOD CRAZY
MAX_ITER 2000
MAX_CRAZY_ANGLE 0.05
&END LOCALIZE
&PRINT
&MOMENTS ON
COMMON_ITERATION_LEVELS 20000
FILENAME ./MOMENTS
ADD_LAST NUMERIC
PERIODIC FALSE
REFERENCE COAC
&EACH 1
&END
&END MOMENTS
&LOCALIZATION ON
&TOTAL_DIPOLE
COMMON_ITERATION_LEVELS 20000
FILENAME ./TOTAL_DIPOLE.dat
ADD_LAST NUMERIC
PERIODIC FALSE
REFERENCE COAC
&EACH 1
&END
&END TOTAL_DIPOLE
&MOLECULAR_DIPOLES
COMMON_ITERATION_LEVELS 20000
FILENAME ./MOLECULAR_DIPOLES.dat
ADD_LAST NUMERIC
PERIODIC FALSE
REFERENCE COAC
&EACH 1
&END
&END MOLECULAR_DIPOLES
&END LOCALIZATION
&END PRINT
Is there are something wrong of my input file?
Thanks in advance.
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