[CP2K-user] CP2K AIMD program stuck

[wencai zhou]

Dear CP2K experts:
When I use CP2K to perform an AIMD calculation, I want to print the 
HOMO-LUMO GAP during MD calculation. However,the program tends to stuck 
when output hte EIGENVALUE, and I don't kown how th fix it ;


&GLOBAL
  PROJECT ${PROJECT_NAME}
  RUN_TYPE MD
  PRINT_LEVEL LOW 
&END GLOBAL

&MOTION
  &MD
    ENSEMBLE NVT
    STEPS 10000
    TIMESTEP 1   
    TEMPERATURE 300
    &THERMOSTAT
      REGION MASSIVE
      &NOSE 
        TIMECON 1000 
      &END NOSE
    &END
  &END MD
  &GEO_OPT
    OPTIMIZER BFGS 
    MAX_FORCE 2E-4
    MAX_ITER 500
  &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
  #STRESS_TENSOR  ANALYTICAL #CELL_OPT should be opened
&FORCE_EVAL  
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME ${data}/BASIS_MOLOPT
    POTENTIAL_FILE_NAME ${data}/GTH_POTENTIALS
    CHARGE 0
    MULTIPLICITY 1
    &MGRID
      CUTOFF 500
      NGRIDS 5
      REL_CUTOFF 50
    &END MGRID
    &QS
      EPS_DEFAULT 1.0E-6
      METHOD GPW
      EXTRAPOLATION ASPC
    &END QS
    &SCF
      MAX_SCF 30
      #SCF_GUESS RESTART
      SCF_GUESS ATOMIC
      EPS_SCF 1.0E-5
      CHOLESKY INVERSE_DBCSR ##
      &OUTER_SCF
        MAX_SCF 40
        EPS_SCF 1.0E-5
      &END
      &OT 
        MINIMIZER DIIS
        PRECONDITIONER  FULL_SINGLE_INVERSE
        STEPSIZE 0.01
      &END OT
      &PRINT
        &RESTART OFF
        &END RESTART
      &END PRINT
    &END SCF
    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
        &VDW_POTENTIAL
          POTENTIAL_TYPE PAIR_POTENTIAL
          &PAIR_POTENTIAL
            PARAMETER_FILE_NAME ${data}/dftd3.dat    
            TYPE DFTD3
            REFERENCE_FUNCTIONAL PBE
            R_CUTOFF [angstrom] 16   
          &END PAIR_POTENTIAL 
      &END VDW_POTENTIAL
    &END XC
    &PRINT
      &E_DENSITY_CUBE OFF
      &END E_DENSITY_CUBE
      &MO_CUBES
        NLUMO 2
        NHOMO 2
        WRITE_CUBE .FALSE.
        &EACH
          MD 10
        &END EACH
      &END MO_CUBES
    &END PRINT  
  &END DFT
  # &MM
  #  &FORCEFIELD
  #    &SPLINE
  #      EMAX_SPLINE 5E-0.01
  #    &END SPLINE
  #  &END FORCEFIELD
  #&END MM

  &SUBSYS
    &CELL
      ABC 17.37820 17.45740 50.00000 
      PERIODIC XYZ
    &END CELL

    &TOPOLOGY
      COORD_FILE_FORMAT XYZ
      COORD_FILE_NAME configure.xyz
    &END

   &KIND C 
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q4
   &END KIND

   &KIND N
     BASIS_SET DZVP-MOLOPT-SR-GTH
     POTENTIAL GTH-PBE-q5
   &END KIND 
     
   &KIND H
     BASIS_SET DZVP-MOLOPT-SR-GTH
     POTENTIAL GTH-PBE-q1
   &END KIND
     
   &KIND I      
     BASIS_SET DZVP-MOLOPT-SR-GTH
     POTENTIAL GTH-PBE-q7
   &END KIND

   &KIND Pb
     BASIS_SET DZVP-MOLOPT-SR-GTH
     POTENTIAL GTH-PBE-q4
   &END KIND
  &END SUBSYS
&END FORCE_EVAL

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