Error printing LUMO cube files

[Marcella Iannuzzi]

Yes, as Mtthias observed, this is an error message due to the  ELPA 
diagonalizer.
it can happen with ELPA, if you have too many processors for a too small 
matrix.
you can also try to reduce the number of nodes

ciao
Marcella


On Thursday, June 26, 2014 11:04:56 AM UTC+2, c.pignedoli wrote:
>
> 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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