[CP2K:5460] Re: Error printing LUMO cube files

[carlo antonio pignedoli]

Thanks a lot Marcella and Matthias,
I will try without elpa.

Dear Matt' I'm not sure to get your question:
the system has
7800 electrons, spin polarized antiferromagnetic

from the smearing I get teh following occupations

ALPHA

      3939                     -0.029260                 0.000005
      3940                     -0.028634                 0.000002
      3941                     -0.026829                 0.000000
      3942                     -0.026570                 0.000000
      3943                     -0.026555                 0.000000

BETA

      3938                     -0.029451                 0.000006
      3939                     -0.028909                 0.000003
      3940                     -0.028395                 0.000001
      3941                     -0.026803                 0.000000
      3942                     -0.026572                 0.000000


thus

just a "few" states above the ideal 3900 are occupied

Kind regards

Carlo


On Thu, Jun 26, 2014 at 1:00 PM, Matt W <MattWa... at gmail.com> wrote:
> 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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