Scribd Logo
Upload

Welcome to Scribd!

  • 13 views

    A 4

    Uploaded by

    yunjian li
    This document defines the parameters for a Quickstep density functional theory (DFT) molecular dynamics (MD) simulation. It specifies using the BLYP functional with D3 dispersion corrections, a double-zeta valence polarized basis set, and MD simulation details like 60000 time steps of 0.5 fs each in the NVT ensemble at 300 K with a Nosé-Hoover thermostat. Initial coordinates and cell parameters are read from external files.

    Copyright:

    © All Rights Reserved
    Download as TXT, PDF, TXT or read online from Scribd

    A 4

    Uploaded by

    yunjian li
    13 views3 pages
    This document defines the parameters for a Quickstep density functional theory (DFT) molecular dynamics (MD) simulation. It specifies using the BLYP functional with D3 dispersion corrections, a double-zeta valence polarized basis set, and MD simulation details like 60000 time steps of 0.5 fs each in the NVT ensemble at 300 K with a Nosé-Hoover thermostat. Initial coordinates and cell parameters are read from external files.

    Original Description:

    s

    Original Title

    a4

    Copyright

    © © All Rights Reserved

    Available Formats

    TXT, PDF, TXT or read online from Scribd

    Did you find this document useful?

    Is this content inappropriate?

    This document defines the parameters for a Quickstep density functional theory (DFT) molecular dynamics (MD) simulation. It specifies using the BLYP functional with D3 dispersion corrections, a double-zeta valence polarized basis set, and MD simulation details like 60000 time steps of 0.5 fs each in the NVT ensemble at 300 K with a Nosé-Hoover thermostat. Initial coordinates and cell parameters are read from external files.

    Copyright:

    © All Rights Reserved
    Download as TXT, PDF, TXT or read online from Scribd
    Download as txt, pdf, or txt
    13 views3 pages

    A 4

    Uploaded by

    yunjian li
    This document defines the parameters for a Quickstep density functional theory (DFT) molecular dynamics (MD) simulation. It specifies using the BLYP functional with D3 dispersion corrections, a double-zeta valence polarized basis set, and MD simulation details like 60000 time steps of 0.5 fs each in the NVT ensemble at 300 K with a Nosé-Hoover thermostat. Initial coordinates and cell parameters are read from external files.

    Copyright:

    © All Rights Reserved
    Download as TXT, PDF, TXT or read online from Scribd
    Download as txt, pdf, or txt
    You are on page 1of 3

    &FORCE_EVAL

    METHOD Quickstep
    &DFT
    BASIS_SET_FILE_NAME BASIS_MOLOPT
    POTENTIAL_FILE_NAME POTENTIAL

    &MGRID
    CUTOFF 350
    NGRIDS 4
    REL_CUTOFF 40
    &END MGRID

    &QS
    EPS_DEFAULT 1.0E-12
    &END QS
    &SCF
    SCF_GUESS RESTART
    MAX_SCF 15
    &OT
    PRECONDITIONER FULL_KINETIC
    MINIMIZER DIIS
    &END
    EPS_SCF 1.0E-6
    &OUTER_SCF
    MAX_SCF 20
    EPS_SCF 1.0E-6
    &END
    &PRINT
    &RESTART
    &EACH
    MD 0
    &END EACH
    &END
    &END
    &END SCF

    &XC
    &XC_FUNCTIONAL BLYP
    &END XC_FUNCTIONAL
    &XC_GRID
    XC_DERIV NN10_SMOOTH
    XC_SMOOTH_RHO NN10
    &END XC_GRID
    &vdW_POTENTIAL
    DISPERSION_FUNCTIONAL PAIR_POTENTIAL
    &PAIR_POTENTIAL
    TYPE DFTD3
    PARAMETER_FILE_NAME dftd3.dat
    REFERENCE_FUNCTIONAL BLYP
    &END PAIR_POTENTIAL
    &END vdW_POTENTIAL
    &END XC
    &END DFT

    &SUBSYS
    &CELL
    ABC 15.5835 15.5835 15.5835 # Adapt this
    &END CELL
    &COORD
    @INCLUDE a1.txt # Adapt this
    &END COORD

    &KIND C
    BASIS_SET DZVP-MOLOPT-SR-GTH
    POTENTIAL GTH-BLYP-q4
    &END KIND

    &KIND H
    BASIS_SET DZVP-MOLOPT-SR-GTH
    POTENTIAL GTH-BLYP-q1
    &END KIND

    &KIND O
    BASIS_SET DZVP-MOLOPT-SR-GTH
    POTENTIAL GTH-BLYP-q6
    &END KIND

    &END SUBSYS
    &END FORCE_EVAL

    &GLOBAL
    PROJECT PropOx
    RUN_TYPE MD
    PRINT_LEVEL LOW
    FFTW_PLAN_TYPE EXHAUSTIVE
    &END GLOBAL

    &MOTION
    &MD
    ENSEMBLE NVT
    STEPS 60000
    TIMESTEP 0.5
    &THERMOSTAT
    TYPE NOSE
    &NOSE
    TIMECON 100.00
    &END NOSE
    &END THERMOSTAT
    TEMPERATURE 300
    &END MD
    &PRINT
    &RESTART
    BACKUP_COPIES 0 #默认 3
    &EACH
    MD 1
    &END EACH
    &END RESTART
    &RESTART_HISTORY #不输出历史重启文件
    &EACH
    MD 0 #默认为 500，0 就是更改为不写
    &END EACH
    &END RESTART_HISTORY
    &END PRINT
    &END MOTION

    &EXT_RESTART
    EXTERNAL_FILE PropOx-1.restart # Needs to match project name above
    &END

    You might also like