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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