[Smeagol-discuss] Ni lead calculation diagonalization problems.

[Kamaram Munira]

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
>>
>>   
> 
> 
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-----------------------
Kamaram Munira
Graduate Research Assistant
Charles Brown Department
of Electrical Engineering
University of Virginia
Charlottesville, VA-22903.