1. 范德华校正 &VDW_POTENTIAL 中的 R_CUTOFF 值如何选取?手册上的默认值为1.05835442E+001,但是看到有的人选9,有的选16,有的选18,因此很疑惑如何选取适合自己体系的值。
2. &PAIR_POTENTIAL 中的长程校正 LONG_RANGE_CORRECTION 何时需要TRUE?默认的是FALSE。手册上说仅适用于 isotropic dense systems,由于自己的体系是硅酸盐熔体,也不知自己的体系需不需要T?如果打开了对体系计算的平衡结构会产生什么影响?
3. &MIXING 和 &OT 二者能否同时打开,就像下面写的这样?我看手册上写的The mixing procedures activated by this section are only active for diagonalization methods and linear scaling SCF, i.e. not with minimization methods based on OT. 但是有看到有发表工作中把 &MIXING 和 &OT二者同时给打开了,就像下面这样,二者同时打开对计算体系的准确度会产生影响吗?
谢谢大家了!
&DFT
BASIS_SET_FILE_NAME BASIS_SET
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME POTENTIAL
&SCF
MAX_SCF 200
EPS_SCF 3.0e-7
SCF_GUESS ATOMIC
&MIXING T
METHOD PULAY_MIXING
ALPHA 0.5
NBUFFER 5
&END MIXING
&PRINT
&RESTART OFF
&END RESTART
&END PRINT
&OT ON
PRECONDITIONER FULL_SINGLE_INVERSE
MINIMIZER DIIS
&END OT
&END SCF
&QS
EPS_DEFAULT 1e-10
&END QS
&MGRID
NGRIDS 4
CUTOFF 600 #The cutoff of the finest grid level
REL_CUTOFF 40
&END MGRID
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
DENSITY_CUTOFF 1e-10 #The cutoff on the density used by the xc calculation
GRADIENT_CUTOFF 1e-10 #The cutoff on the gradient density of density used by xc calculation
TAU_CUTOFF 1e-10 #The cutoff on tau used by the xc calculation
&VDW_POTENTIAL
POTENTIAL_TYPE PAIR_POTENTIAL
&PAIR_POTENTIAL
R_CUTOFF 9 #Range of potential. The cutoff will be 2 times of this value
TYPE DFTD3
PARAMETER_FILE_NAME dftd3.dat
REFERENCE_FUNCTIONAL PBE
LONG_RANGE_CORRECTION T
&END PAIR_POTENTIAL
&END VDW_POTENTIAL
&END XC
&END DFT