CP2K include centroid molecular dynamics?

lbb10... at gmail.com lbb10... at gmail.com
Tue Mar 6 15:01:06 UTC 2018


Hi All,
   
Recently, I want to run centroid molecular dynamics with CP2K. But there is 
no example. 
The following input is got with the manual programming by me. But it cannot 
achieve the goal.

&GLOBAL
  PROJECT rVV10
  RUN_TYPE PINT
  PRINT_LEVEL LOW
&END GLOBAL

&MOTION
  &PINT
    P                        16  #beads
    PROC_PER_REPLICA        12
    NUM_STEPS               10000
    TEMP                    5000.0
    DT                      0.1
    NRESPA                  8
    TRANSFORMATION          NORMAL
    PROPAGATOR              PIMD
    &NOSE
      NNOS 3
    &END NOSE
    &INIT       
      VELOCITY_SCALE        T
    &END INIT
  &END PINT
  &PRINT
    &VELOCITIES
    &END VELOCITIES
  &END PRINT
&END MOTION

&FORCE_EVAL
  METHOD Quickstep
  STRESS_TENSOR ANALYTICAL 
  &DFT
    MULTIPLICITY 1
    &MGRID
      CUTOFF 500
      NGRIDS 4
      REL_CUTOFF 50
    &END MGRID
    &QS
      EPS_DEFAULT 1.0E-12
      EPS_GVG 1.0E-6
      EPS_PGF_ORB 1.0E-6
    &END QS
    &SCF
      MAX_SCF 200
      SCF_GUESS ATOMIC
      EPS_SCF 1.0E-5
      ADDED_MOS 64
      CHOLESKY INVERSE
      &SMEAR ON
        METHOD FERMI_DIRAC
        ELECTRONIC_TEMPERATURE 5000
      &END SMEAR
      &DIAGONALIZATION
        ALGORITHM STANDARD
      &END DIAGONALIZATION
      &OT off
        MINIMIZER CG
        PRECONDITIONER FULL_ALL
      &END OT
      &MIXING
        METHOD BROYDEN_MIXING
        ALPHA 0.4
        BETA 0.5
        NBROYDEN 8
      &END MIXING
    &END SCF
    &XC
      &XC_FUNCTIONAL
        &LIBXC
          FUNCTIONAL XC_GGA_X_RPW86 XC_GGA_C_PBE
        &END LIBXC
      &END XC_FUNCTIONAL
      &VDW_POTENTIAL
       POTENTIAL_TYPE NON_LOCAL
        &NON_LOCAL
          TYPE RVV10
          CUTOFF   650
          PARAMETERS  6.3  0.0093
          KERNEL_FILE_NAME rVV10_kernel_table.dat
        &END NON_LOCAL
      &END VDW_POTENTIAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC  15.6 15.6 15.6
    &END CELL
    &COORD
    &END COORD
    &VELOCITY
    &END VELOCITY
    &KIND H                    
      BASIS_SET DZVP-GTH-PBE      
      POTENTIAL GTH-PBE-q1
    &END                                                                  
  &END SUBSYS                  
  &PRINT 
    &STRESS_TENSOR
    &END STRESS_TENSOR
  &END PRINT
&END FORCE_EVAL                 

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