CP2K include centroid molecular dynamics?
lbb10... at gmail.com
lbb10... at gmail.com
Tue Mar 6 15:01:06 UTC 2018
Hi All,
Recently, I want to run centroid molecular dynamics with CP2K. But there is
no example.
The following input is got with the manual programming by me. But it cannot
achieve the goal.
&GLOBAL
PROJECT rVV10
RUN_TYPE PINT
PRINT_LEVEL LOW
&END GLOBAL
&MOTION
&PINT
P 16 #beads
PROC_PER_REPLICA 12
NUM_STEPS 10000
TEMP 5000.0
DT 0.1
NRESPA 8
TRANSFORMATION NORMAL
PROPAGATOR PIMD
&NOSE
NNOS 3
&END NOSE
&INIT
VELOCITY_SCALE T
&END INIT
&END PINT
&PRINT
&VELOCITIES
&END VELOCITIES
&END PRINT
&END MOTION
&FORCE_EVAL
METHOD Quickstep
STRESS_TENSOR ANALYTICAL
&DFT
MULTIPLICITY 1
&MGRID
CUTOFF 500
NGRIDS 4
REL_CUTOFF 50
&END MGRID
&QS
EPS_DEFAULT 1.0E-12
EPS_GVG 1.0E-6
EPS_PGF_ORB 1.0E-6
&END QS
&SCF
MAX_SCF 200
SCF_GUESS ATOMIC
EPS_SCF 1.0E-5
ADDED_MOS 64
CHOLESKY INVERSE
&SMEAR ON
METHOD FERMI_DIRAC
ELECTRONIC_TEMPERATURE 5000
&END SMEAR
&DIAGONALIZATION
ALGORITHM STANDARD
&END DIAGONALIZATION
&OT off
MINIMIZER CG
PRECONDITIONER FULL_ALL
&END OT
&MIXING
METHOD BROYDEN_MIXING
ALPHA 0.4
BETA 0.5
NBROYDEN 8
&END MIXING
&END SCF
&XC
&XC_FUNCTIONAL
&LIBXC
FUNCTIONAL XC_GGA_X_RPW86 XC_GGA_C_PBE
&END LIBXC
&END XC_FUNCTIONAL
&VDW_POTENTIAL
POTENTIAL_TYPE NON_LOCAL
&NON_LOCAL
TYPE RVV10
CUTOFF 650
PARAMETERS 6.3 0.0093
KERNEL_FILE_NAME rVV10_kernel_table.dat
&END NON_LOCAL
&END VDW_POTENTIAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 15.6 15.6 15.6
&END CELL
&COORD
&END COORD
&VELOCITY
&END VELOCITY
&KIND H
BASIS_SET DZVP-GTH-PBE
POTENTIAL GTH-PBE-q1
&END
&END SUBSYS
&PRINT
&STRESS_TENSOR
&END STRESS_TENSOR
&END PRINT
&END FORCE_EVAL
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