EFIELD

[marco masia]

Hi,

I am trying to submit a calculation of a charged system (1 chloride
ion + 64 water mols)  in the presence of an electric field. Whenever I
submit the calculation, the wavefunction calculation gives NaN. I
tried to play with parameters and also to send it as ENERGY
calculation or MD, but I always get the same output. Could anyone help
me? Follow part of the input and of the output:

thanks a lot

marco


INPUT:

&GLOBAL
  PROJECT  WFN
  RUN_TYPE ENERGY
&END GLOBAL
&FORCE_EVAL
  METHOD QS
  &DFT
    BASIS_SET_FILE_NAME /sp6/userexternal/mmasia00/lib_cp2k/
BASIS_MOLOPT
    POTENTIAL_FILE_NAME /sp6/userexternal/mmasia00/lib_cp2k/
GTH_POTENTIALS
    &MGRID
      CUTOFF 320
      NGRIDS  5
    &END MGRID
    CHARGE  -1
    &EFIELD
      ENVELOP CONSTANT
      &CONSTANT_ENV
      &END CONSTANT_ENV
      INTENSITY 0.001
      POLARISATION  0 1 0
    &END EFIELD

    &POISSON
      PERIODIC XYZ
      POISSON_SOLVER PERIODIC
      &EWALD
        EWALD_TYPE EWALD
        ALPHA .36
        GMAX 25
      &END EWALD
    &END POISSON
    &QS
      EXTRAPOLATION ASPC
      EXTRAPOLATION_ORDER  4
      METHOD GPW
    &END QS
    &SCF
     EPS_SCF 1.E-6
     SCF_GUESS ATOMIC
      &OT ON
        MINIMIZER DIIS
        PRECONDITIONER FULL_KINETIC
        ALGORITHM STRICT
      &END OT
      &OUTER_SCF ON
        OPTIMIZER DIIS
        DIIS_BUFFER_LENGTH 5
        EXTRAPOLATION_ORDER 5
        EPS_SCF 1.0E-6
        MAX_SCF 10
      &END OUTER_SCF
    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
    &END XC
[....]


OUTPUT:

 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT
---------------------------------------

  Allowing for rotations:  F
  Optimizing orbital energies:  F
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                            using      : -   7 DIIS vectors
                                         - safer DIIS on
  Preconditioner : FULL_KINETIC        : cholesky inversion of T + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000
  energy_gap     :    0.20000000

  eps_taylor     :   0.10000E-15
  max_taylor     :             4

  mixed_precision    : F

  ----------------------------------- OT
---------------------------------------

  Step     Update method      Time    Convergence         Total
energy    Change
 
------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    3.6           NaNQ
NaNQ      NaNQ
     2 OT DIIS     0.15E+00    4.3           NaNQ
NaNQ      NaNQ
     3 OT DIIS     0.15E+00    4.3           NaNQ
NaNQ      NaNQ
     4 OT DIIS     0.15E+00    4.3           NaNQ
NaNQ      NaNQ
     5 OT DIIS     0.15E+00    4.3           NaNQ
NaNQ      NaNQ
     6 OT DIIS     0.15E+00    4.4           NaNQ
NaNQ      NaNQ
     7 OT DIIS     0.15E+00    4.3           NaNQ
NaNQ      NaNQ
     8 OT DIIS     0.15E+00    4.3           NaNQ
NaNQ      NaNQ
     9 OT DIIS     0.15E+00    4.3           NaNQ
NaNQ      NaNQ
    10 OT DIIS     0.15E+00    4.3           NaNQ
NaNQ      NaNQ
    11 OT DIIS     0.15E+00    4.3           NaNQ
NaNQ      NaNQ
    12 OT DIIS     0.15E+00    4.3           NaNQ
NaNQ      NaNQ
    13 OT DIIS     0.15E+00    4.3           NaNQ
NaNQ      NaNQ
    14 OT DIIS     0.15E+00    4.3           NaNQ
NaNQ      NaNQ