# cp2k关键词思维导图

```



```

```
&GLOBAL
  PROJECT CP2K
  RUN_TYPE  MD/GEO_OPT/CELL_OPT/ENERGY_FORCE/ENERGY/BAND(过渡态)/VIBRATIONAL_ANALYSIS
  PRINT_LEVEL

&MOTION
  &CELL_OPT  
    EXTERNAL_PRESSURE
    KEEP_ANGLES
    KEEP_SYMMETRY
    MAX_ITER
    MAX_DR
    MAX_FORCE
    RMS_DR
    RMS_FORCE
    TYPE
    OPTIMIZER
    CG
  &GEO_OPT #几何结构优化
    MAX_ITER
    OPTIMIZER
    TYPE
  &GEO_OPT #DIMER过渡态
    MAX_ITER
    OPTIMIZER
    TYPE
    TRANSITION_STATE
      METHOD
      DIMER
        DR
        ANGLE_TOLERANCE
        INTERPOLATE_GRADIENT
        DIMER_VECTOR
        ROT_OPT
          OPTIMIZER
          MAX_ITER
          MAX_DR
          MAX_FORCE
          CG
  &BAND #NEB过渡态
    NPROC_REP
    NUMBER_OF_REPLICA
    BAND_TYPE
    ALIGN_FRAMES
    ROTATE_FRAMES
    K_SPRING
  &MD #分子动力学模拟
    ENSEMBLE #系综
    STEPS #总步数
    TIMESTEP #时间步长
    TEMPERATURE #温度
    ANNEALING #退火温度系数
    &THERMOSTAT #
      TYPE #热浴类型
      REGION
      &NOSE #热浴参数
        LENGTH
        YOSHIDA
        MTS
        TIMECON
  &PRINT #轨迹/速度/重启文件的保存频率
    TRAJECTORY
    VELOCITIES
    RESTART_HISTORY
  &CONSTRAINT #固定原子
  &FREE ENERGY #自由能势面

&VIBRATIONAL_ANALYSIS #频率计算
  DX #有限位移距离
  INTENSITIES #计算IR强度
  NPROC_REP #每个结构使用核数
  FULLY_PERIODIC #是否周期性

&FORCE_EVAL
  METHOD #QS计算方法
  STRESS_TENSOR #晶胞变化打开
  &SUBSYS
    &CELL #晶胞参数
    &COOED #坐标
    &TOPOLOGY #坐标文件
    &KIND #
      ELEMENT #元素
      BASIS_SET #基组
      POTENTIAL #赝势
      &DFT_PLUS_U #DFT+U参数
      &BS #设置磁性初猜
      &MAGNETIZATION #设置磁性初猜
      
  &DFT
    BASIS_SET_FILE_NAME #基组文件
    POTENTIAL_FILE_NAME #赝势文件
    LSD/UKS #开壳层计算
    WFN_RESTART_FILE_NAME #读取波函数
    MULTIPLICITY #自旋多重度
    RELAX_MULTIPLICITY #自动优化自旋多重度
    CHARGE #整体电荷
    PLUS_U_METHOD #开启DFT+U
    SURFACE_DIPOLE_CORRECTION
    SURF_DIP_DIR
    EXCITATIONS #激发态
    &KPOINTS
      SCHEME #自动K点设定
      SYMMETRY
      VERBOSE
      FULL_GRID
    &QS
      EPS_DEFAULT #控制所有EPS整体精度
      EXTRAPOLATION #波函数外推
      EXTRAPOLATION_ORDER #波函数外推
    &MGRID #网格套数与截断能
      NGRIDS
      CUTOFF
      REL_CUTOFF
    &POISSON
    &SCF #对角化方法
      SCF_GUESS #读取波函数
      EPS_SCF #收敛精度
      MAX_SCF #最大步数
      ADDED_MOS #额外计算的分子轨道数量
      CHOLESKY #密度矩阵求逆方法
      &SMEAR #电子smearing
        METHOD
        ELECTRONIC_TEMPERATURE
      &DIAGONALIZATION #对角化算法
        ALGORITHM
        EPS_ADAPT
      &MIXING #电子密度混合
        METHOD
        ALPHA
        BETA
        NBROYDEN
      &PRINT #输出波函数
    &SCF(OT方法)
      SCF_GUESS #读取波函数，或ATOMIC初猜
      EPS_SCF #收敛精度
      MAX_SCF #最大步数
      &OT #OT算法
        MINIMIZER #
        LINESEARCH #
        PRECONDITIONER #
        ENERGY_GAP
    &OUTER_SCF #若不收敛，进行圈外SCF
      EPS_SCF
      MAX_SCF
    &XC
      &XC_FUNCTIONAL
        PBE #泛函
        &LIBXC #自定义泛函
      &vdW_POTENTIAL #范德华校正
        DISPERSION_FUNCTIONAL
        &PAIR_POTENTIAL
        &NON_LOCAL
    &PRINT
      &DOS #态密度
      &PDOS #态密度
        NLUMO
        COMPONENTS
        &LDOS
          COMPONENTS
          LIST
      &LOWDIN #原子电荷
      &HIRSHFELD #原子电荷
      &MULLIKEN #原子电荷
      &E_DENSITY_CUBE #电荷/自旋密度
        FILENAME
        STRIDE
      &ELF_CUBE #
        FILENAME
        STRIDE
      &MO_CUBES #分子轨道
        FILENAME
        STRIDE
      &V_HARTREE_CUBE #静电势
        FILENAME
        STRIDE
      &MOMENTS #偶极矩
  &PRINT FORCES #输出原子受力  
```


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