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本帖最后由 aipacino 于 2025-12-11 17:16 编辑
请教一下大家，因为水的计算很多文章用revPBE，我想用这个做一下水系电解液的模拟，希望精度尽量高，写了以下脚本，想请教各位老师检查一下我的脚本有没有不合理的地方，谢谢！
Li原子因为没有TZV2P基组所以用的DZVP
以上是坐标
# &VELOCITY #You can set initial atomic velocities in this section
# &END VELOCITY
&KIND Li
ELEMENT Li
BASIS_SET DZVP-MOLOPT-SR-GTH-q3
BASIS_SET AUX_FIT cFIT3
POTENTIAL GTH-PBE-q3
&END KIND
&KIND N
ELEMENT N
BASIS_SET TZV2P-MOLOPT-GTH-q5
BASIS_SET AUX_FIT cFIT3
POTENTIAL GTH-PBE-q5
&END KIND
&KIND S
ELEMENT S
BASIS_SET TZV2P-MOLOPT-GTH-q6
BASIS_SET AUX_FIT cFIT3
POTENTIAL GTH-PBE-q6
&END KIND
&KIND O
ELEMENT O
BASIS_SET TZV2P-MOLOPT-GTH-q6
BASIS_SET AUX_FIT cFIT3
POTENTIAL GTH-PBE-q6
&END KIND
&KIND C
ELEMENT C
BASIS_SET TZV2P-MOLOPT-GTH-q4
BASIS_SET AUX_FIT cFIT3
POTENTIAL GTH-PBE-q4
&END KIND
&KIND F
ELEMENT F
BASIS_SET TZV2P-MOLOPT-GTH-q7
BASIS_SET AUX_FIT cFIT3
POTENTIAL GTH-PBE-q7
&END KIND
&KIND H
ELEMENT H
BASIS_SET TZV2P-MOLOPT-GTH-q1
BASIS_SET AUX_FIT cFIT3
POTENTIAL GTH-PBE-q1
&END KIND
&END SUBSYS
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT
BASIS_SET_FILE_NAME BASIS_ADMM
POTENTIAL_FILE_NAME POTENTIAL
# WFN_RESTART_FILE_NAME aimd-RESTART.wfn
CHARGE 0 #Net charge
MULTIPLICITY 1 #Spin multiplicity
&QS
EPS_DEFAULT 1.0E-12 #Set all EPS_xxx to values such that the energy will be correct up to this value
EXTRAPOLATION ASPC #Extrapolation for wavefunction during e.g. MD. ASPC is default, PS can also be used
EXTRAPOLATION_ORDER 3 #Order for PS or ASPC extrapolation. 3 is default
&END QS
&POISSON
PERIODIC XYZ #Direction(s) of PBC for calculating electrostatics
PSOLVER PERIODIC #The way to solve Poisson equation
&END POISSON
&XC
&XC_FUNCTIONAL
&PBE
PARAMETRIZATION REVPBE
SCALE_X 0.75
SCALE_C 1.0
&END PBE
&END XC_FUNCTIONAL
&XC_GRID
XC_DERIV SPLINE2
&END XC_GRID
&HF
FRACTION 0.25
&SCREENING
EPS_SCHWARZ 1.0E-6
SCREEN_ON_INITIAL_P TRUE
&END SCREENING
&INTERACTION_POTENTIAL
POTENTIAL_TYPE TRUNCATED
CUTOFF_RADIUS 6.0
T_C_G_DATA ./t_c_g.dat
&END
&HF_INFO
&END HF_INFO
&END
&VDW_POTENTIAL
POTENTIAL_TYPE PAIR_POTENTIAL
&PAIR_POTENTIAL
PARAMETER_FILE_NAME dftd3.dat
TYPE DFTD3
REFERENCE_FUNCTIONAL revPBE
#CALCULATE_C9_TERM T #Calculate C9-related three-body term, more accurate for large system
&END PAIR_POTENTIAL
&END VDW_POTENTIAL
&END XC
&AUXILIARY_DENSITY_MATRIX_METHOD
METHOD BASIS_PROJECTION
ADMM_PURIFICATION_METHOD MO_DIAG
&END AUXILIARY_DENSITY_MATRIX_METHOD
&MGRID
CUTOFF 600
REL_CUTOFF 70
NGRIDS 5 #The number of multigrids to use. 5 is optimal for MOLOPT-GTH basis sets
&END MGRID
&SCF
MAX_SCF 55 #Maximum number of steps of inner SCF
EPS_SCF 3.0E-08 #Convergence threshold of density matrix of inner SCF
# SCF_GUESS RESTART #Use wavefunction from WFN_RESTART_FILE_NAME file as initial guess
# IGNORE_CONVERGENCE_FAILURE #Continue calculation even if SCF not converged, works for version >= 2024.1
&OT
PRECONDITIONER FULL_ALL #Usually best but expensive for large system. Cheaper: FULL_SINGLE_INVERSE and FULL_KINETIC
MINIMIZER DIIS #CG is worth to consider in difficult cases
LINESEARCH 2PNT #1D line search algorithm for CG. 2PNT is default. 3PNT is more expensive but may be better. GOLD is best but very expensive
ALGORITHM STRICT #Algorithm of OT. Can be STRICT (default) or IRAC
&END OT
&OUTER_SCF
MAX_SCF 50 #Maximum number of steps of outer SCF
EPS_SCF 3.0E-08 #Convergence threshold of outer SCF
&END OUTER_SCF
&PRINT
&RESTART OFF #Do not generate wfn file to suppress meaningless I/O cost
&END RESTART
&END PRINT
&END SCF
&END DFT
&END FORCE_EVAL
&MOTION
&MD
ENSEMBLE NVT
STEPS 1000 #Number of steps to run
TIMESTEP 0.5 #Step size in fs. Decrease it properly for high temperature simulation
TEMPERATURE 298.15 #Initial and maintained temperature (K)
# COMVEL_TOL 0 #Uncomment this can remove translation motion of center-of-mass every step
&THERMOSTAT
TYPE CSVR
&CSVR
TIMECON 100 #Time constant in fs. Smaller/larger results in stronger/weaker temperature coupling
&END CSVR
&END THERMOSTAT
&PRINT
&PROGRAM_RUN_INFO
&EACH
MD 1 #Output frequency of MD information, 0 means never
&END EACH
&END PROGRAM_RUN_INFO
&END PRINT
&END MD
&PRINT
&TRAJECTORY
&EACH
MD 1 #Output frequency of coordinates, 0 means never
&END EACH
FORMAT xyz
&END TRAJECTORY
&VELOCITIES
&EACH
MD 1 #Output frequency of velocities, 0 means never
&END EACH
&END VELOCITIES
&FORCES
&EACH
MD 1 #Output frequency of forces, 0 means never
&END EACH
&END FORCES
&RESTART
BACKUP_COPIES 0 #Maximum number of backing up restart file, 0 means never
&EACH
MD 1 #Frequency of updating last restart file, 0 means never
&END EACH
&END RESTART
&RESTART_HISTORY OFF
&END RESTART_HISTORY
&END PRINT
&END MOTION
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发表于 Post on 2025-12-11 16:48:52
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发表于 Post on 2025-12-11 17:47:37
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