&END XC_FUNCTIONAL &SUBSYS:&SUBSYS是CP2K输入文件中的一个关键字,用于定义系统的几何、电子结构和原子间相互作用等属性。 &CELL:设置晶胞的一些性质 ABC:晶胞的长宽高 PERIODIC:是否为周期性 &COORD:输入坐标 &KIND :后接元素,它用于为系统中每种不同类型的原子(例如氢、氧、碳等)指定基组和赝势。这些设置决...
&END MGRID &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC &SCF SCF_GUESS ATOMIC EPS_SCF 1.0E-6 MAX_SCF 20 &OT ON MINIMIZER DIIS PRECONDITIONER FULL_SINGLE_INVERSE &END OT &OUTER_SCF MAX_SCF 20 &END OUTER_SCF &PRINT &RESTART OFF &END RESTART &END PRINT &END SCF &END DFT &...
&XC_FUNCTIONAL PBE0 &END XC_FUNCTIONAL &END XC 显然对周期性体系绝对不能简单写成上面那样,至少也得自己去指定为使用库仑截断。结合前面的讲解,周期性体系PBE0计算的泛函定义部分一般写为下面这样。PBE0泛函由75%的PBE交换项+25%的HF交换项+100%的PBE相关项构成,所以需要恰当地定义&PBE里面的参数,并在&HF里用...
&XC_FUNCTIONAL PBE0 &END XC_FUNCTIONAL &END XC 显然对周期性体系绝对不能简单写成上面那样，至少也...
&XC &XC_FUNCTIONAL PBE &PBE PARAMETRIZATION REVPBE &END PBE &END XC_FUNCTIONAL &vdW_POTENTIAL DISPERSION_FUNCTIONAL PAIR_POTENTIAL &PAIR_POTENTIAL TYPE DFTD3 PARAMETER_FILE_NAME dftd3.dat REFERENCE_FUNCTIONAL PBE &END PAIR_POTENTIAL &END vdW_POTENTIAL ...
&XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC &MGRID CUTOFF 350 #Use 500 for high accuracy calculation REL_CUTOFF 50 #Use 60 for high accuracy calculation &END MGRID &SCF MAX_SCF 128 EPS_SCF 1E-5 #Target accuracy for SCF convergence ...
cp2k 使用指导说明书 RUNNING CP2K CALCULATIONS Iain Bethune ***.uk @iainbethune
&XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC &MGRID CUTOFF 400 REL_CUTOFF 55 &END MGRID ...
FFTW_PLAN_TYPE ESTIMATE &END GLOBAL # &EXT_RESTART # RESTART_FILE_NAME 40H2O-1.restart # &...
FFTW_PLAN_TYPE ESTIMATE &END GLOBAL # &EXT_RESTART # RESTART_FILE_NAME 40H2O-1.restart # &...