[CP2K-user] [CP2K:18480] How to do AIMD using SGCP method?
Moon Yue
yuegrit at gmail.com
Thu Feb 23 00:46:51 UTC 2023
Hello, thanks for this forum.
Recently, I was doing AIMD of Carbon system of high temperature using SGCP
method.
But I was not sure it is right using the parameters below, because there
were few reference materials.
I just write this script referring to the paper "Effificient and Accurate
Car-Parrinello-like Approach to Born-Oppenheimer Molecular Dynamics".
My SGCP script was write as below:
&GLOBAL
PROJECT aimd
RUN_TYPE MD
IOLEVEL LOW
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME GTH_POTENTIALS
CHARGE 0
LSD TRUE
#MULTIPLICITY 424
#RELAX_MULTIPLICITY 1E-5
#WFN_RESTART_FILE_NAME RESTART.wfn
&QS
EPS_DEFAULT 1.0E-10
METHOD GPW
EXTRAPOLATION ASPC
EXTRAPOLATION_ORDER 4
&END QS
&MGRID
NGRIDS 5
CUTOFF 400
REL_CUTOFF 60
&END MGRID
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&SCF
SCF_GUESS ATOMIC
EPS_SCF 1.0E-6
MAX_SCF 200
MAX_SCF_HIST 5
ADDED_MOS 30
CHOLESKY INVERSE
#&OT ON
# MINIMIZER DIIS
# LINESEARCH 2PNT
# PRECONDITIONER FULL_ALL
# #ENERGY_GAP 0.001
# #STEPSIZE 2.0E-02
#&END OT
&SMEAR ON
METHOD FERMI_DIRAC
ELECTRONIC_TEMPERATURE [K] 300
&END SMEAR
&DIAGONALIZATION
ALGORITHM STANDARD
&END DIAGONALIZATION
&MIXING
METHOD BROYDEN_MIXING
ALPHA 0.4
BETA 0.5
NBROYDEN 8
&END MIXING
# &OUTER_SCF
# EPS_SCF 1.0E-6
# MAX_SCF 5
# &END OUTER_SCF
&PRINT
&RESTART OFF
&EACH
MD 500
&END EACH
FILENAME=RESTART.wfn
&END RESTART
&END PRINT
&END SCF
&END DFT
&SUBSYS
&KIND C
ELEMENT C
BASIS_SET DZVP-MOLOPT-SR-GTH-q4
POTENTIAL GTH-PBE-q4
MAGNETIZATION 0
&END KIND
&CELL
ABC 13 13 13
PERIODIC XYZ
&END CELL
&TOPOLOGY
COORD_FILE_FORMAT XYZ
COORD_FILE_NAME structure
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
&MOTION
&MD
ENSEMBLE LANGEVIN
TEMPERATURE 5000
TIMESTEP 1
STEPS 2000
&LANGEVIN
GAMMA 0.003
NOISY_GAMMA 1E-4
&END LANGEVIN
&END MD
&PRINT
&TRAJECTORY
&EACH
MD 1
&END EACH
&END TRAJECTORY
&VELOCITIES OFF
&END VELOCITIES
&FORCES ON
&END FORCES
&RESTART_HISTORY
&EACH
MD 500
&END EACH
&END RESTART_HISTORY
&RESTART
BACKUP_COPIES 3
&EACH
MD 1
&END EACH
&END RESTART
&END PRINT
&END MOTION
I have also dong BOMD with fully self-consistent calculation using Langevin
dynamics, i.e disable the parameter MAX_SCF_HIST. But the curve of
potential energy can't coincide after several timesteps.
Is there someone can give me some suggestions ? Thank you.
[image: figure.png]
Best regards,
Yue Qiang
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