标题: 求助CP2K使用SCC-DFTB泛函色散参数设置问题 [打印本页] 作者Author: 黑色桃花 时间: 2022-5-17 17:57 标题: 求助CP2K使用SCC-DFTB泛函色散参数设置问题 各位老师，大家好！
学生想用CP2K对CHON元素材料体系进行热分解模拟，对着已有文献的参数进行重复，但是在学习过程中，使用SCC-DFTB泛函时，选择色散方法为D3时，对其所需要的三个参数不甚了解，inp文件如下
&FORCE_EVAL
&DFT
&QS
METHOD DFTB
&DFTB
SELF_CONSISTENT T
DO_EWALD T
DISPERSION T
&PARAMETER
PARAM_FILE_PATH DFTB/scc
PARAM_FILE_NAME scc_parameter
DISPERSION_TYPE D3
DISPERSION_RADIUS 9.3255
COORDINATION_CUTOFF 1.e-6
D3_SCALING 1.0 0.7461 3.209
DISPERSION_PARAMETER_FILE dftd3.dat
&END PARAMETER
&END DFTB
&END QS
&SCF
SCF_GUESS ATOMIC
&MIXING
METHOD DIRECT_P_MIXING
ALPHA 0.2
&END
MAX_SCF 128
&END SCF
&POISSON
&EWALD
EWALD_TYPE SPME
ALPHA 0.35
GMAX 25
O_SPLINE 6
&END EWALD
&END POISSON
&END DFT
&SUBSYS
&CELL
A 6.54000000 0.00000000 0.00000000
B 0.00000000 11.05000000 0.00000000
C -4.90267663 0.00000000 7.18705516
PERIODIC XYZ #Direction of applied PBC (geometry aspect)
&END CELL
&COORD
C 1.41527368 0.72488000 5.61812102
C 0.31137339 9.78588000 6.78961101
N -0.81961532 11.04337000 5.08915376
N 0.40438873 10.76270000 5.72808296
N 1.70067402 1.33815500 6.91682189
N 5.68398463 2.23320500 0.21848648
O -0.85669858 0.79449500 4.17424164
O -1.78610743 10.38037000 5.46000581
O -0.57967608 2.72272000 1.30516922
O -0.20743465 2.42768500 6.71989658
H 1.88273582 0.95582500 4.60438689
H -0.66714937 9.22851800 6.96727502
C -2.22928862 6.24988000 5.16246172
C -1.12538833 4.26088000 3.99097173
N 0.00560038 5.51837000 5.69142898
N -1.21840367 5.23770000 5.05249978
N -2.51468895 6.86315500 3.86376086
N -1.59532294 7.75820500 3.37504110
O 0.04268365 6.31949500 6.60634111
O 0.97209249 4.85537000 5.32057694
O 4.66833776 8.24772000 2.28835836
O -0.60658029 7.95268500 4.06068617
H -2.69675076 6.48082500 6.17619585
H -0.14686556 3.70351800 3.81330773
C 0.22204969 10.32512000 1.56893414
C 1.32594998 1.26412000 0.39744415
N 2.45693869 0.00663000 2.09790140
N 1.23293464 0.28730000 1.45897220
N -0.06335064 9.71184500 0.27023327
N -4.04666126 8.81679500 6.96856869
O 2.49402196 10.25550500 3.01281352
O 3.42343081 0.66963000 1.72704936
O 2.21699945 8.32728000 5.88188594
O 1.84475802 8.62231500 0.46715859
H -0.24541245 10.09417500 2.58266827
H 2.30447275 1.82148200 0.21978015
C 3.86661199 4.80012000 2.02459344
C 2.76271170 6.78912000 3.19608343
N 1.63172299 5.53163000 1.49562618
N 2.85572704 5.81230000 2.13455538
N 4.15201233 4.18684500 3.32329431
N 3.23264632 3.29179500 3.81201406
O 1.59463973 4.73050500 0.58071406
O 0.66523088 6.19463000 1.86647823
O -3.03101439 2.80228000 4.89869680
O 2.24390367 3.09731500 3.12636900
H 4.33407413 4.56917500 1.01085931
H 1.78418894 7.34648200 3.37374743
&END COORD
&END SUBSYS
STRESS_TENSOR ANALYTICAL
&END FORCE_EVAL
&GLOBAL
PROJECT nmn
PRINT_LEVEL LOW
RUN_TYPE CELL_OPT
&END GLOBAL
&MOTION
&CELL_OPT
MAX_ITER 250 #Maximum number of geometry optimization
EXTERNAL_PRESSURE 1.01325 #External pressure for cell optimization (bar)
CONSTRAINT NONE #Can be e.g. Z, XY to fix corresponding cell length
KEEP_ANGLES F #If T, then cell angles will be kepted
KEEP_SYMMETRY F #If T, crystal symmetry will be kepted, and symmetry should be specified in &CELL
TYPE DIRECT_CELL_OPT #Geometry and cell are optimized at the same time. Can also be GEO_OPT, MD
#The following thresholds of optimization convergence are the default ones
MAX_DR 3E-3 #Maximum geometry change
RMS_DR 1.5E-3 #RMS geometry change
MAX_FORCE 4.5E-4 #Maximum force
RMS_FORCE 3E-4 #RMS force
PRESSURE_TOLERANCE 100 #Pressure tolerance (w.r.t EXTERNAL_PRESSURE)
OPTIMIZER BFGS #Can also be CG (more robust for difficult cases) or LBFGS
&BFGS
TRUST_RADIUS 0.2 #Trust radius (maximum stepsize) in Angstrom
# RESTART_HESSIAN T #If read initial Hessian, uncomment this line and specify the file in the next line
# RESTART_FILE_NAME to_be_specified
&END BFGS
&END CELL_OPT
&PRINT
&RESTART
BACKUP_COPIES 0 #Maximum number of backing up restart file
&END RESTART
&RESTART_HISTORY
&EACH
CELL_OPT 0 #How often a history .restart file is generated, 0 means never
&END EACH
&END RESTART_HISTORY
&END PRINT
&END MOTION
其中
&DFTB
SELF_CONSISTENT T
DO_EWALD T
DISPERSION T
&PARAMETER
PARAM_FILE_PATH DFTB/scc
PARAM_FILE_NAME scc_parameter
这是参照官方给的例子，拿来用的；