[Smeagol-discuss] Ni lead calculation diagonalization problems.

[Ivan Rungger]

Dear Kamaram,

 the problem is caused by the "NeglNonOverlapInt T" option. If you set
it to false it works. This option allows you to use a smaller cell if
set to true, but sometimes it does not work. By the way, for transport
you will have to double the cell along z, because as it is now the
program will tell you it is too short.

Cheers,

 Ivan


Kamaram Munira wrote:
> Here is the fdf file:
> SystemName         bulk fcc Ni
> SystemLabel        Ni
> NumberOfAtoms     2
> NumberOfSpecies    1
>
> %block ChemicalSpeciesLabel
>  1  28   Ni                     # Species index, atomic number,
> species label
> %endblock ChemicalSpeciesLabel
>
> LatticeConstant    3.52 Ang
>
>
> BulkTransport true
> BulkLeads LR
>
> MaxSCFIterations 250
> DM.MixingWeight  0.30
> DM.NumberPulay   3
> DM.Tolerance         0.1000000000E-04
> DM.UseSaveDM  .true.
> ElectronicTemperature 300.0 K
> SpinPolarized false
> LongOutput        .true.
> WriteCoorXmol              .true.
> AtomCoorFormatOut  Ang
> saveHS  .true.
>
> XC.functional  LDA
> XC.authors CA
>
> PAO.BasisType split
> PAO.BasisSize DZP
>
>
>
>
> %block ProjectedDensityOfStates
>    -16.00  5.00  0.2500  1500  eV
> %endblock ProjectedDensityOfStates
>
>
>
>
> %block LatticeVectors
>   0.500   0.500   0.000
>   0.500  -0.500   0.000
>   0.000   0.000   1.000
> %endblock LatticeVectors
>
>
> AtomicCoordinatesFormat      ScaledCartesian
>
> %block AtomicCoordinatesAndAtomicSpecies
>   0.000   0.000   0.000   1  Ni 1
>   0.500   0.000   0.500   1  Ni 2
> %endblock AtomicCoordinatesAndAtomicSpecies
>
> %block kgrid_Monkhorst_Pack
>  15   0   0    0.0
>   0  15   0    0.0
>   0   0  100   0.0
> %endblock kgrid_Monkhorst_Pack
>
>
>
>
>
>
> SpinPolarized            T        # 'T', 'F'       
> FixSpin                         F
> TotalSpin                       0.0
> NonCollinearSpin        F        # 'T', 'F'
> MeshCutoff              300. Ry        # Equivalent plane wave cutoff
> for the grid
>
>
> DM.MixingWeight            0.05
>
>
> DM.Tolerance             0.5E-5
> NeglNonOverlapInt        T        # 'F'=do not neglect
>
>
> ElectronicTemperature        300 K        # Default value
>
> DM.UseSaveDM             T   
>
> %block SaveBiasSteps
>  0
> %endblock SaveBiasSteps
>
> SaveElectrostaticPotential      T
> WriteCoorXmol            T        # Write Atoms coordinates
> SaveHS                T        # Save the Hamiltonian and Overlap
> matrices
> SaveRho                T        # Save the valence pseudocharge density
>
>
> The error I am getting is:
>>> * Maximum dynamic memory allocated = 40 MB
>>>   The leading minor of order 30 of B is not positive definite.
>>>   The factorization of B could not be completed
>>>    and no eigenvalues or eigenvectors were computed.
>>> Terminating due to failed diagonalisation
>>> Stopping Program
>>>
>
> Thanks
> -Kamaram
>
> On Mon, 23 Jun 2008 09:45:01 +0100
>  Ivan Rungger <runggeri at tcd.ie> wrote:
>> Dear Kamaram,
>>> I ran a lead calculation with the Au_lead.fdf file from the Example
>>> folder, just replacing the Au information with Ni. This is the error
>>> I get:
>>>   
>> This is probably caused by some error in the input file, you might
>> check the ouput for warnings and make sure all options in the input
>> file specific for the gold have been removed. You can also send in
>> the fdf file so that we can have a look.
>>
>> Cheers,
>>
>> Ivan
>>
>>> * Maximum dynamic memory allocated = 40 MB
>>>   The leading minor of order 30 of B is not positive definite.
>>>   The factorization of B could not be completed
>>>    and no eigenvalues or eigenvectors were computed.
>>> Terminating due to failed diagonalisation
>>> Stopping Program
>>>
>>>
>>> What did I do wrong?
>>>
>>> Thanks.
>>> -Kamaram
>>>
>>> -----------------------
>>> Kamaram Munira
>>> Graduate Research Assistant
>>> Charles Brown Department
>>> of Electrical Engineering
>>> University of Virginia
>>> Charlottesville, VA-22903.
>>> _______________________________________________
>>> Smeagol-discuss mailing list
>>> Smeagol-discuss at lists.tchpc.tcd.ie
>>> http://lists.tchpc.tcd.ie/listinfo/smeagol-discuss
>>>
>>>   
>>
>>
>> _______________________________________________
>> Smeagol-discuss mailing list
>> Smeagol-discuss at lists.tchpc.tcd.ie
>> http://lists.tchpc.tcd.ie/listinfo/smeagol-discuss
>
> -----------------------
> Kamaram Munira
> Graduate Research Assistant
> Charles Brown Department
> of Electrical Engineering
> University of Virginia
> Charlottesville, VA-22903.
>
>


-- 
=================================================
Ivan Rungger,

School of Physics and CRANN,  
Trinity College Dublin,  
Dublin 2,  IRELAND  
Phone: +353-1-8968454  
Email: runggeri at tcd.ie
=================================================