print MO_CUBES gave NaN

[姚懿]

Hi all,

When I use the example regtest-gapw-1/c8_broy_gapw_all.inp to print out the 
MO_CUBES. It works fine. But if I change the basis set from 6-31Gxx to 
6-311Gxx it gave me the cube files with NaNs in it. Have you ever seen this 
problem or do you have an idea of where is the problem?

Yi

I use cp2k 3.0

the modified input
====
&GLOBAL
  PROJECT  c8_broy_gapw_all
  PRINT_LEVEL MEDIUM
  RUN_TYPE ENERGY
  FLUSH_SHOULD_FLUSH
&END GLOBAL

&FORCE_EVAL
  METHOD QS
  &PRINT
    &FORCES ON
    &END
  &END
  &DFT
    BASIS_SET_FILE_NAME EMSL_BASIS_SETS
    POTENTIAL_FILE_NAME POTENTIAL
    LSD
    &MGRID
      NGRIDS 4
      CUTOFF 100
    &END MGRID
    &QS
      METHOD GAPW
      MAP_CONSISTENT
      EXTRAPOLATION PS
      EXTRAPOLATION_ORDER 2
    &END QS
    &SCF
      SCF_GUESS ATOMIC
      MAX_SCF   50
      EPS_SCF 5.0e-3
      &SMEAR
        METHOD FERMI_DIRAC
        ELECTRONIC_TEMPERATURE   500.
        FIXED_MAGNETIC_MOMENT  0.0
      &END
      &MIXING
          METHOD BROYDEN_MIXING
          ALPHA   0.1
          BETA  1.0
          NBUFFER 8
      &END
      ADDED_MOS   20
    &END SCF
    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
    &END XC
    &PRINT
      #&MO
      #  &EACH
      #    QS_SCF 100
      #  &END
      #  ADD_LAST NUMERIC
      #  EIGENVALUES
      #  OCCUPATION_NUMBERS
      #&END
      &MO_CUBES
        NHOMO  64
        NLUMO 20
        WRITE_CUBE T
      &END
    &END
  &END DFT

  &SUBSYS
    &CELL
       ABC   5.42858871335 5.42858871335 5.42858871335
    &END CELL

    &KIND  C
      BASIS_SET  6-311Gxx
      POTENTIAL  ALL
    &END

    &TOPOLOGY
      COORD_FILE_NAME ../sample_xyz/C_8.xyz
      COORDINATE XYZ
      CONNECTIVITY OFF
    &END TOPOLOGY

  &END SUBSYS
&END FORCE_EVAL
====
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