EPS_SCF 1.0E-05&END OUTER_SCF&PRINT&RESTART LOG_PRINT_KEY&END&END&END SCF&XC&XC_FUNCTIONAL REVPBE&END XC_FUNCTIONAL&vdW_POTENTIAL DISPERSION_FUNCTIONAL PAIR_POTENTIAL&PAIR_POTENTIAL TYPE DFTD2 SCALING 1.0 R_CUTOFF [angstrom] 16&END PAIR_POTENTIAL&END vdW_POTENTIAL&END XC&END DFT @ENDIF @...
&VDW_POTENTIAL POTENTIAL_TYPE PAIR_POTENTIAL &PAIR_POTENTIAL PARAMETER_FILE_NAME dftd3.dat TYPE ...
&vdW_POTENTIAL DISPERSION_FUNCTIONAL PAIR_POTENTIAL &PAIR_POTENTIAL TYPE DFTD3 REFERENCE_FUNCTIONAL ...
adding Grimme's D3 correction (by default without C9 terms) &VDW_POTENTIAL POTENTIAL_TYPE PAIR_POTENTIAL &PAIR_POTENTIAL PARAMETER_FILE_NAME dftd3.dat TYPE DFTD3 REFERENCE_FUNCTIONAL PBE R_CUTOFF [angstrom] 16 &END &END VDW_POTENTIAL &END XC &END DFT ! description of the system &SUBSYS ...
POTENTIAL_FILE_NAME /public/home/users/hebtu001/cp2k-7.1.0/data/GTH_POTENTIALS UKS T &SCF MA...
&END vdW_POTENTIAL &END XC &END DFT &SUBSYS &TOPOLOGY COORDINATE XYZ COORD_FILE_NAME xxxx.xyz &END TOPOLOGY &CELL ABC a b c ALPHA_BETA_GAMMA 90.0 90.0 120.0 PERIODIC XYZ &END CELL &KIND H BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q1 ...
&VDW_POTENTIAL POTENTIAL_TYPE PAIR_POTENTIAL &PAIR_POTENTIAL TYPE DFTD3 R_CUTOFF 15 LONG_RANGE_CORRECTION TRUE REFERENCE_FUNCTIONAL revPBE0 PARAMETER_FILE_NAME dftd3.dat &END &END &XC_GRID XC_DERIV SPLINE2 &END &END XC &AUXILIARY_DENSITY_MATRIX_METHOD METHOD BASIS_PROJECTION ADMM_PURIFICATION...
--with-libvdwxc=no \ # 不安装 libvdwxc 库,用于 van der Waals 相互作用 --with-spglib=no \ # 不安装 spglib 库,用于晶体对称性操作 --with-hdf5=no \ # 不安装 HDF5 库,用于高性能数据存储 --with-spfft=no \ # 不安装 SpFFT 库,用于稀疏快速傅里叶变换 ...
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coulomb-modifier = Potential-shift-Verlet rcoulomb-switch = 1.0 rcoulomb = 1.2 vdwtype = Cut-off vdw-modifier = Force-switch rvdw-switch = 1.0 rvdw = 1.2 cutoff-scheme = Verlet nstlist = 1 ; Freq, to update neighbour list pbc = xyz ; With periodic boundary conditions ...