CP2K输入文件模板

1. 单点能计算+性质计算
```
&GLOBAL
  PROJECT ch3nh3pbi3
  RUN_TYPE ENERGY_FORCE
  PRINT_LEVEL Low
&END GLOBAL
&FORCE_EVAL
  METHOD Quickstep
  &SUBSYS
    &KIND C
      ELEMENT C
      BASIS_SET DZVP-MOLOPT-GTH-q4
      POTENTIAL GTH-SCAN-q4
    &END KIND
    &KIND H
      ELEMENT H
      BASIS_SET DZVP-MOLOPT-GTH-q1
      POTENTIAL GTH-SCAN-q1
    &END KIND
	&KIND N
      ELEMENT N
      BASIS_SET DZVP-MOLOPT-GTH-q5
      POTENTIAL GTH-SCAN-q5
    &END KIND
	&KIND Pb
      ELEMENT Pb
      BASIS_SET DZVP-MOLOPT-SR-GTH-q4
      POTENTIAL GTH-SCAN-q4
    &END KIND
	&KIND I
      ELEMENT I
      BASIS_SET DZVP-MOLOPT-SR-GTH-q7
      POTENTIAL GTH-SCAN-q7
    &END KIND
    &CELL
        CELL_FILE_FORMAT    CIF  
        CELL_FILE_NAME      cell.cif
    &END CELL
    &TOPOLOGY
        COORD_FILE_FORMAT   CIF
        COORD_FILE_NAME     cell.cif
    &END TOPOLOGY
  &END SUBSYS
  &DFT
    UKS T
    BASIS_SET_FILE_NAME BASIS_MOLOPT
    POTENTIAL_FILE_NAME GTH-SCAN-POTENTIAL
    CHARGE 0
    &QS
      EPS_DEFAULT 1.0E-10
    &END QS
    &MGRID
      NGRIDS 4
      CUTOFF 300
      REL_CUTOFF 60
    &END MGRID
    &XC
		&XC_FUNCTIONAL
			&LIBXC
				FUNCTIONAL XC_MGGA_X_SCAN
			&END LIBXC
			&LIBXC
				FUNCTIONAL XC_MGGA_C_SCAN
			&END LIBXC
		&END XC_FUNCTIONAL
		&vdW_POTENTIAL
			DISPERSION_FUNCTIONAL NON_LOCAL
			&NON_LOCAL
				TYPE RVV10
				PARAMETERS 6.3 0.0093
				KERNEL_FILE_NAME rVV10_kernel_table.dat
				CUTOFF 150
			&END NON_LOCAL
		&END vdW_POTENTIAL
	&END XC
    &SCF
      SCF_GUESS ATOMIC
      EPS_SCF 1.0E-6
      MAX_SCF 300
      &OT ON
        MINIMIZER DIIS
        PRECONDITIONER FULL_SINGLE_INVERSE
      &END OT
    &END SCF
    &PRINT
		&E_DENSITY_CUBE
			FILENAME cube
			STRIDE 1 1 1
		&END E_DENSITY_CUBE
    &END PRINT
  &END DFT
&END FORCE_EVAL   
&MOTION                     
  &MD                     
    ENSEMBLE    NVT     
    TEMPERATURE 300
    TIMESTEP    1       
    STEPS       3000    
    &THERMOSTAT         
      TYPE NOSE       
      &NOSE           
        TIMECON 50  
      &END NOSE       
    &END THERMOSTAT     
  &END MD                 
  &PRINT                  
    &TRAJECTORY         
      &EACH           
        MD 1        
      &END EACH       
    &END TRAJECTORY     
    &VELOCITIES OFF     
    &END VELOCITIES     
    &FORCES OFF         
    &END FORCES         
    &RESTART_HISTORY    
      &EACH           
        MD 500      
      &END EACH       
    &END RESTART_HISTORY
    &RESTART            
      BACKUP_COPIES 3 
      &EACH           
        MD 1        
      &END EACH       
    &END RESTART        
  &END PRINT              
&END MOTION                 
```
2. 结构优化
```
&GLOBAL
  PROJECT CP2K
  RUN_TYPE GEO_OPT
  PRINT_LEVEL Low
&END GLOBAL
&FORCE_EVAL
  METHOD Quickstep
  &SUBSYS
    &KIND C
      ELEMENT C
      BASIS_SET DZVP-MOLOPT-GTH-q4
      POTENTIAL GTH-SCAN-q4
    &END KIND
    &KIND H
      ELEMENT H
      BASIS_SET DZVP-MOLOPT-GTH-q1
      POTENTIAL GTH-SCAN-q1
    &END KIND
	&KIND N
      ELEMENT N
      BASIS_SET DZVP-MOLOPT-GTH-q5
      POTENTIAL GTH-SCAN-q5
    &END KIND
	&KIND Pb
      ELEMENT Pb
      BASIS_SET DZVP-MOLOPT-SR-GTH-q4
      POTENTIAL GTH-SCAN-q4
    &END KIND
	&KIND I
      ELEMENT I
      BASIS_SET DZVP-MOLOPT-SR-GTH-q7
      POTENTIAL GTH-SCAN-q7
    &END KIND
    &CELL
        CELL_FILE_FORMAT    CIF  
        CELL_FILE_NAME      cell.cif
    &END CELL
    &TOPOLOGY
        COORD_FILE_FORMAT   CIF
        COORD_FILE_NAME     cell.cif
    &END TOPOLOGY
  &END SUBSYS
  &DFT
    UKS T
    BASIS_SET_FILE_NAME BASIS_MOLOPT
    POTENTIAL_FILE_NAME GTH-SCAN-POTENTIAL
    CHARGE 0
    &QS
      EPS_DEFAULT 1.0E-10
    &END QS
    &MGRID
      NGRIDS 4
      CUTOFF 300
      REL_CUTOFF 60
    &END MGRID
    &XC
		&XC_FUNCTIONAL
			&LIBXC
				FUNCTIONAL XC_MGGA_X_SCAN
			&END LIBXC
			&LIBXC
				FUNCTIONAL XC_MGGA_C_SCAN
			&END LIBXC
		&END XC_FUNCTIONAL
		&vdW_POTENTIAL
			DISPERSION_FUNCTIONAL NON_LOCAL
			&NON_LOCAL
				TYPE RVV10
				PARAMETERS 6.3 0.0093
				KERNEL_FILE_NAME rVV10_kernel_table.dat
				CUTOFF 150
			&END NON_LOCAL
		&END vdW_POTENTIAL
	&END XC
    &SCF
      SCF_GUESS ATOMIC
      EPS_SCF 1.0E-6
      MAX_SCF 300
      &OT ON
        MINIMIZER DIIS
        PRECONDITIONER FULL_SINGLE_INVERSE
      &END OT
    &END SCF
    &PRINT
		&E_DENSITY_CUBE
			FILENAME cube
			STRIDE 1 1 1
		&END E_DENSITY_CUBE
    &END PRINT
  &END DFT
&END FORCE_EVAL   
&MOTION                     
  &MD                     
    ENSEMBLE    NVT     
    TEMPERATURE 300
    TIMESTEP    1       
    STEPS       3000    
    &THERMOSTAT         
      TYPE NOSE       
      &NOSE           
        TIMECON 50  
      &END NOSE       
    &END THERMOSTAT     
  &END MD  
  &GEO_OPT
	MAX_ITER 400
	OPTIMIZER BFGS
	MAX_FORCE 6.0E-4
  &END GEO_OPT  
  &PRINT                  
    &TRAJECTORY         
      &EACH           
        MD 1        
      &END EACH       
    &END TRAJECTORY     
    &VELOCITIES OFF     
    &END VELOCITIES     
    &FORCES OFF         
    &END FORCES         
    &RESTART_HISTORY    
      &EACH           
        MD 500      
      &END EACH       
    &END RESTART_HISTORY
    &RESTART            
      BACKUP_COPIES 3 
      &EACH           
        MD 1        
      &END EACH       
    &END RESTART        
  &END PRINT              
&END MOTION                 
```
3. 分子动力学
```
&GLOBAL
  PROJECT BaZrS_aimd
  RUN_TYPE MD
  PRINT_LEVEL Low
&END GLOBAL
&FORCE_EVAL
  METHOD Quickstep
  &SUBSYS
    &KIND Ba
      ELEMENT Ba
      BASIS_SET DZVP-MOLOPT-SR-GTH-q10
	  BASIS_SET AUX_FIT cFIT9
      POTENTIAL GTH-PBE-q10
    &END KIND
    &KIND S
      ELEMENT S
      BASIS_SET DZVP-MOLOPT-SR-GTH-q6
	  BASIS_SET AUX_FIT cFIT3
      POTENTIAL GTH-PBE-q6
    &END KIND
	&KIND Zr
      ELEMENT Zr
      BASIS_SET DZVP-MOLOPT-SR-GTH-q12
	  BASIS_SET AUX_FIT cFIT10
      POTENTIAL GTH-PBE-q12
    &END KIND
    &CELL
        CELL_FILE_FORMAT    CIF  
        CELL_FILE_NAME      cell.cif
    &END CELL
    &TOPOLOGY
        COORD_FILE_FORMAT   CIF
        COORD_FILE_NAME     cell.cif
    &END TOPOLOGY
  &END SUBSYS
  &DFT
    UKS T
    BASIS_SET_FILE_NAME BASIS_MOLOPT
	BASIS_SET_FILE_NAME BASIS_ADMM
	BASIS_SET_FILE_NAME BASIS_ADMM_MOLOPT
    POTENTIAL_FILE_NAME GTH_POTENTIALS
    CHARGE -1
    &QS
      EPS_DEFAULT 1.0E-10
    &END QS
    &MGRID
      NGRIDS 4
      CUTOFF 300
      REL_CUTOFF 60
    &END MGRID
    &XC
		&XC_FUNCTIONAL
			&PBE
				SCALE_X 0.75
				SCALE_C 1.0
			&END PBE
			&PBE_HOLE_T_C_LR
				CUTOFF_RADIUS 2.0
				SCALE_X 0.25
			&END PBE_HOLE_T_C_LR
		&END XC_FUNCTIONAL
		&vdW_POTENTIAL
			DISPERSION_FUNCTIONAL NON_LOCAL
			&NON_LOCAL
				TYPE RVV10
				PARAMETERS 6.3 0.0093
				KERNEL_FILE_NAME rVV10_kernel_table.dat
				CUTOFF 150
			&END NON_LOCAL
		&END vdW_POTENTIAL
		&HF
			FRACTION 0.25
			&SCREENING
				EPS_SCHWARZ 1.0E-6
				SCREEN_ON_INITIAL_P FALSE
			&END SCREENING
			&INTERACTION_POTENTIAL
				POTENTIAL_TYPE TRUNCATED
				CUTOFF_RADIUS 2.0
				T_C_G_DATA ./t_c_g.dat
			&END INTERACTION_POTENTIAL
		&END HF
	&END XC
    &SCF
      SCF_GUESS ATOMIC
      EPS_SCF 1.0E-6
      MAX_SCF 300
      &OT ON
        MINIMIZER DIIS
        PRECONDITIONER FULL_SINGLE_INVERSE
      &END OT
    &END SCF
	&AUXILIARY_DENSITY_MATRIX_METHOD
		METHOD BASIS_PROJECTION
		ADMM_PURIFICATION_METHOD MO_DIAG
	&END AUXILIARY_DENSITY_MATRIX_METHOD
    &PRINT
		&E_DENSITY_CUBE
			FILENAME cube
			STRIDE 1 1 1
		&END E_DENSITY_CUBE
    &END PRINT
  &END DFT
&END FORCE_EVAL   
&MOTION                     
  &MD                     
    ENSEMBLE    NVT     
    TEMPERATURE 300
    TIMESTEP    1       
    STEPS       3000    
    &THERMOSTAT         
      TYPE NOSE       
      &NOSE           
        TIMECON 50  
      &END NOSE       
    &END THERMOSTAT     
  &END MD                 
  &PRINT                  
    &TRAJECTORY         
      &EACH           
        MD 1        
      &END EACH       
    &END TRAJECTORY     
    &VELOCITIES OFF     
    &END VELOCITIES     
    &FORCES OFF         
    &END FORCES         
    &RESTART_HISTORY    
      &EACH           
        MD 500      
      &END EACH       
    &END RESTART_HISTORY
    &RESTART            
      BACKUP_COPIES 3 
      &EACH           
        MD 1        
      &END EACH       
    &END RESTART        
  &END PRINT              
&END MOTION                 
```

CP2K输入文件模板

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CP2K输入文件模板

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注册码获取邮箱 work@liuyaoze.com

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