Error printing LUMO cube files

[Matthias Krack]

Dear Carlo,

I am not familiar with this problem, but I can tell you that this error 
message traces back to the ELPA library. Possibly, you could drop ELPA for 
this calculation and use just the default routines from ScaLAPACK.

HTH,

Matthias

On Thursday, 26 June 2014 11:04:56 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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