"val_create_parsing no value was given and there is no default value"

Xijun Wang xi... at cermm.concordia.ca
Mon Mar 18 16:28:12 CET 2013


Hi,

I'm runing a MD simulation, trying to relax the atoms in a unit cell.
However, cp2k (version 2.3.15) kept giving me the following error:


****************************************************************************
 *** 11:10:33 ERRORL2 in input_parsing:val_create_parsing no value was    ***
 *** given and there is no default valuefile:'MD.inp' line:    36 col:    ***
 *** 1 chunk:'MD'                                                         ***
 ****************************************************************************


 Looking for words in the input similar to the unknown:
   'No info available yet, we will keep you informed.'


Can anybody help me to debug the following input file, since I
doublechecked and doublechecked, but have no idea what's wrong with my
input:

&GLOBAL
  PROJECT Zr7N9_PADE_MD
  PRINT_LEVEL MEDIUM
  RUN_TYPE MD
&END GLOBAL

&MOTION
  &MD
    ENSEMBLE NVT
    STEPS 1000
    TIMESTEP 0.5
    TEMPERATURE 20
    &THERMOSTAT
      REGION GLOBAL
      TYPE NOSE
      &NOSE
        TIMECON 10
      &END NOSE
    &END THERMOSTAT
  &END MD

  &PRINT
    &RESTART
      LOG_PRINT_KEY T
      &EACH
        MD 10
      &END EACH
      ADD_LAST NUMERIC
    &END RESTART

    &TRAJECTORY
      LOG_PRINT_KEY T
      FORMAT XYZ
      UNIT angstrom
      &EACH
        MD 10
      &END EACH
      ADD_LAST NUMERIC
    &END TRAJECTORY

    &VELOCITIES
      LOG_PRINT_KEY T
      FORMAT XYZ
      UNIT ANGSTROM
      &EACH
        MD 10
      &END EACH
      ADD_LAST NUMERIC
    &END VELOCITIES

  &END PRINT
&END MOTION

&FORCE_EVAL

  METHOD Quickstep

  &DFT
    BASIS_SET_FILE_NAME /home/apps/Logiciels/CP2K/cp2k//tests/QS/BASIS_MOLOPT
    POTENTIAL_FILE_NAME /home/apps/Logiciels/CP2K/cp2k//tests/QS/POTENTIAL
    @IF (  == TRUE )
      WFN_RESTART_FILE_NAME
    @ENDIF

    &XC
      &XC_FUNCTIONAL PADE
      &END XC_FUNCTIONAL
    &END XC

    &MGRID
      CUTOFF 400
      RELATIVE_CUTOFF 50
      NGRIDS 4
    &END MGRID

    &QS
      METHOD GPW
      EPS_DEFAULT 1.0E-10
      EXTRAPOLATION ASPC
      EXTRAPOLATION_ORDER 3
    &END QS

    &SCF
      EPS_SCF 1.0E-6
      MAX_SCF 100
      SCF_GUESS atomic
      ADDED_MOS 50
      &DIAGONALIZATION T
        ALGORITHM STANDARD
      &END
      &MIXING
        METHOD BROYDEN_MIXING
      &END MIXING
      &SMEAR
        METHOD FERMI_DIRAC
        ELECTRONIC_TEMPERATURE [K] 300
      &END SMEAR
      &PRINT
        &RESTART
          LOG_PRINT_KEY T
          &EACH
            QS_SCF 0
            MD
          &END EACH
        &END RESTART
      &END PRINT
    &END SCF

    &PRINT
      &PDOS
        &EACH
          QS_SCF 0
          MD 10
        &END EACH
      &END PDOS
      &MO
        OCCNUMS T
        &EACH
          QS_SCF 0
          MD 10
        &END EACH
      &END MO
    &END PRINT
  &END DFT
  &SUBSYS
    &CELL
      ABC  10.5628 3.1248 12.1550
      ALPHA_BETA_GAMMA 90.00 102.769 90.00
      MULTIPLE_UNIT_CELL 1 1 1
    &END CELL
    &TOPOLOGY
      COORD_FILE_NAME ../../Zr7N9.cif
      COORD_FILE_FORMAT CIF
      MULTIPLE_UNIT_CELL 1 1 1
    &END
    &KIND N
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PADE-q5
    &END KIND
    &KIND Zr
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PADE-q12
    &END KIND
    &PRINT
      &CELL HIGH
      &END
      &ATOMIC_COORDINATES HIGH
      &END
      &SYMMETRY HIGH
      &END
      &TOPOLOGY_INFO
         CIF_INFO
      &END
    &END
  &END SUBSYS
&END FORCE_EVAL



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