Problem when adding LOCALIZE section
lml... at gmail.com
lml... at gmail.com
Wed Feb 13 15:17:47 UTC 2008
Dear All,
For the new LOCALIZATION part of cp2k (after Jan 11), how can I print
out the dipole moment per molecular for each MD step? For the previous
version, it will print out the dipole momnet in the
MOLECULAR_DIPOLES.data, but now there is no such file using the
following input for the new version.
&FORCE_EVAL
&DFT
&MGRID
CUTOFF 320
&END MGRID
&QS
EPS_DEFAULT 1.0E-12
&END QS
&PRINT
&LOCALIZATION
&LOCALIZE
&PRINT
&PROGRAM_RUN_INFO
COMMON_ITERATION_LEVELS 3
&EACH
&END EACH
&END PROGRAM_RUN_INFO
&WANNIER_CENTERS
&FORCE_EVAL
&DFT
&MGRID
CUTOFF 280
&END MGRID
&QS
EPS_DEFAULT 1.0E-10
&END QS
&PRINT
&LOCALIZATION
&LOCALIZE
&PRINT
&PROGRAM_RUN_INFO
COMMON_ITERATION_LEVELS 3
&EACH
&END EACH
&END PROGRAM_RUN_INFO
&WANNIER_CENTERS
IONS+CENTERS
FORMAT XMOL
&END WANNIER_CENTERS
&WANNIER_SPREADS
&END WANNIER_SPREADS
&END PRINT
EPS_LOCALIZATION 0.000001
METHOD JACOBI
&END LOCALIZE
&END LOCALIZATION
&END PRINT
&SCF
EPS_SCF 1.0E-5
MIXING 0.4
SCF_GUESS ATOMIC
&END SCF
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 10 10 10
UNIT ANGSTROM
&END CELL
&COORD
O -0.0000674297 0.1210533321 -0.0000000004
H 0.7657714104 -0.4769788249 0.0000000000
H -0.7657058810 -0.4772524616 0.0000000000
&END COORD
&KIND H
BASIS_SET DZVP-GTH
POTENTIAL GTH-PBE-q1
&END KIND
&KIND O
BASIS_SET DZVP-GTH
POTENTIAL GTH-PBE-q6
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROGRAM CP2K
RUN_TYPE MD
PRINT_LEVEL LOW
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVE
STEPS 2
TIMESTEP 1.0
TEMPERATURE 100.0
&END MD
&END MOTION
Thanks,
Limin
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