Error printing LUMO cube files

[Matt W]

Just a quick check - do you have any states that the code thinks are 
technically LUMOs? With smearing and 500 extra MOs, for a smaller systems 
it might not always be the case.

Matt 

On Thursday, June 26, 2014 11:33:06 AM UTC+2, Marcella Iannuzzi wrote:
>
>
> 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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