Error printing LUMO cube files

carlo antonio pignedoli c.pig... at gmail.com
Thu Jun 26 09:04:53 UTC 2014


Dear all, I am having  a problem on the cray machine at CSCS,
when printing MO_CUBES, after filled orbitals are printed the program
exit with the following error:

ERROR: Problem contains processor column with zero width

IS anybody familiar with this problem?

here is a cut from the input file (enclosed in the tar)

Kind regards

Carlo

    UKS
    MULTIPLICITY 1
    &PRINT
      &MO
       FILENAME EIG
       ADD_LAST NUMERIC
       &EACH
        QS_SCF 100
       &END
       EIGENVALUES
       OCCUPATION_NUMBERS
      &END
      &MO_CUBES
        NHOMO 200
        NLUMO 200
        STRIDE 2 2 2
        WRITE_CUBE TRUE
      &END
      &V_HARTREE_CUBE
        FILENAME ./V_HARTREE
        STRIDE 2 2 2
      &END
      &E_DENSITY_CUBE
       FILENAME RHO
       STRIDE 2 2 2
      &END
    &END
    &QS
      METHOD GPW
      EXTRAPOLATION ASPC
      EXTRAPOLATION_ORDER 3
      EPS_DEFAULT 1.0E-14
      MAP_CONSISTENT
    &END QS
    &MGRID
      CUTOFF 600
      NGRIDS 5
    &END
    &SCF
      MAX_SCF 500
      SCF_GUESS ATOMIC
      EPS_SCF 1.0E-7
     ADDED_MOS 500
     &SMEAR ON
          METHOD FERMI_DIRAC
          ELECTRONIC_TEMPERATURE [K] 200
     &END SMEAR
      &DIAGONALIZATION ON
          ALGORITHM STANDARD
      &END DIAGONALIZATION
      &MIXING ON
          METHOD BROYDEN_MIXING
          ALPHA   0.020
          BETA    0.5
          NBROYDEN  8
      &END MIXING
    &END SCF
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