[Smeagol-discuss] error when do lead calculation
Guangping Zhang
zgp121 at 126.com
Fri Mar 5 06:09:20 GMT 2010
dear users:
when i do the lead calculation,i encountered this error which i never encountered before!
error:
* Maximum dynamic memory allocated = 2 MB
siesta: ===============================
Begin CG move = 0
===============================
outcoor: Atomic coordinates (Ang):
0.68718400 7.70000100 1.05758400 1 Au 1
3.57094400 7.70000100 1.05758400 1 Au 2
6.45470400 7.70000100 1.05758400 1 Au 3
9.33846400 7.70000100 1.05758400 1 Au 4
2.12906400 0.20781000 1.05758400 1 Au 5
5.01282400 0.20781000 1.05758400 1 Au 6
7.89658400 0.20781000 1.05758400 1 Au 7
10.78034400 0.20781000 1.05758400 1 Au 8
0.68718400 2.70521900 1.05758400 1 Au 9
3.57094400 2.70521900 1.05758400 1 Au 10
6.45470400 2.70521900 1.05758400 1 Au 11
9.33846400 2.70521900 1.05758400 1 Au 12
2.12906400 5.20262800 1.05758400 1 Au 13
5.01282400 5.20262800 1.05758400 1 Au 14
7.89658400 5.20262800 1.05758400 1 Au 15
10.78034400 5.20262800 1.05758400 1 Au 16
2.12906400 8.53246800 3.41216400 1 Au 17
5.01282400 8.53246800 3.41216400 1 Au 18
7.89658400 8.53246800 3.41216400 1 Au 19
10.78034400 8.53246800 3.41216400 1 Au 20
0.68718400 1.04027700 3.41216400 1 Au 21
3.57094400 1.04027700 3.41216400 1 Au 22
6.45470400 1.04027700 3.41216400 1 Au 23
9.33846400 1.04027700 3.41216400 1 Au 24
2.12906400 3.53768600 3.41216400 1 Au 25
5.01282400 3.53768600 3.41216400 1 Au 26
7.89658400 3.53768600 3.41216400 1 Au 27
10.78034400 3.53768600 3.41216400 1 Au 28
0.68718400 6.03509500 3.41216400 1 Au 29
3.57094400 6.03509500 3.41216400 1 Au 30
6.45470400 6.03509500 3.41216400 1 Au 31
9.33846400 6.03509500 3.41216400 1 Au 32
0.68718400 9.36493900 5.76674400 1 Au 33
3.57094400 9.36493900 5.76674400 1 Au 34
6.45470400 9.36493900 5.76674400 1 Au 35
9.33846400 9.36493900 5.76674400 1 Au 36
2.12906400 1.87274800 5.76674400 1 Au 37
5.01282400 1.87274800 5.76674400 1 Au 38
7.89658400 1.87274800 5.76674400 1 Au 39
10.78034400 1.87274800 5.76674400 1 Au 40
0.68718400 4.37015700 5.76674400 1 Au 41
3.57094400 4.37015700 5.76674400 1 Au 42
6.45470400 4.37015700 5.76674400 1 Au 43
9.33846400 4.37015700 5.76674400 1 Au 44
2.12906400 6.86756600 5.76674400 1 Au 45
5.01282400 6.86756600 5.76674400 1 Au 46
7.89658400 6.86756600 5.76674400 1 Au 47
10.78034400 6.86756600 5.76674400 1 Au 48
superc: Internal auxiliary supercell: 1 x 1 x 3 = 3
superc: Number of atoms, orbitals, and projectors: 144 2160 1296
xijorb: WARNING: orbital pair 1 1951 is multiply connected
[test at localhost lead]$
[test at localhost lead]$
[test at localhost lead]$
[test at localhost lead]$
[test at localhost lead]$ [0] MPI Abort by user Aborting program !
[0] Aborting program!
InitMesh: MESH = 80 x 72 x 48 = 276480
InitMesh: Mesh cutoff (required, used) = 120.000 127.619 Ry
* Maximum dynamic memory allocated = 245 MB
The leading minor of order 433 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
p0_16784: p4_error: : 1
[1]+ Done smeagolpara < lead.fdf | tee lead.log
[test at localhost lead]$
this is my inputfile:
-----------
SystemName Aulead # Descriptive name of the system
SystemLabel Aulead # Short name for naming files
# Output options
WriteCoorStep
WriteMullikenPop 1
WriteForces T
SaveHS T
# Species and atoms
NumberOfSpecies 1
NumberOfAtoms 48
%block ChemicalSpeciesLabel
1 79 Au
%endblock ChemicalSpeciesLabel
# Basis
PAO.EnergyShift 200 meV
PAO.BasisSize DZP
%block Ps.lmax
Au 2
%endblock Ps.lmax
LatticeConstant 1.0 Ang
%block LatticeVectors
11.535040 0.000000 0.000000
0.000000 9.989640 0.000000
0.000000 0.000000 7.063740
%endblock LatticeVectors
# the larger KCutOff, the more K-point use
# KgridCutoff 6.72 Ang
# KgridCutoff 20.72 Ang
%block kgrid_Monkhorst_Pack
4 0 0 0.5
0 4 0 0.5
0 0 10 0.5
%endblock kgrid_Monkhorst_Pack
#%block BandLines
#1 0.000 0.000 0.000 \Gamma
#100 0.000 0.000 0.500 H
#%endblock BandLines
BandLinesScale ReciprocalLatticeVectors
xc.functional GGA # Exchange-correlation functional
xc.authors PBE # Exchange-correlation version
SpinPolarized false # Logical parameters are: yes or no
MeshCutoff 120. Ry # Mesh cutoff. real space mesh
# SCF options
MaxSCFIterations 200 # Maximum number of SCF iter
DM.MixingWeight 0.03 # New DM amount for next SCF cycle
DM.Tolerance 1.d-4 # Tolerance in maximum difference
# between input and output DM
DM.UseSaveDM false # to use continuation files
DM.NumberPulay 5
SolutionMethod Diagon # OrderN or Diagon
ElectronicTemperature 25 meV # Temp. for Fermi smearing
# MD options
MD.TypeOfRun cg # Type of dynamics:
MD.VariableCell false
MD.NumCGsteps 0 # Number of CG steps for
# coordinate optimization
MD.MaxCGDispl 0.2 bohr # Maximum atomic displacement
# in one CG step (Bohr)
MD.MaxForceTol 0.08 eV/Ang # Tolerance in the maximum
# atomic force (Ry/Bohr)
MD.MaxStressTol 0.1 Gpa
# Atomic coordinates
AtomicCoordinatesFormat Ang
%block AtomicCoordinatesAndAtomicSpecies
0.687184 7.700001 1.057584 1
3.570944 7.700001 1.057584 1
6.454704 7.700001 1.057584 1
9.338464 7.700001 1.057584 1
2.129064 0.207810 1.057584 1
5.012824 0.207810 1.057584 1
7.896584 0.207810 1.057584 1
10.780344 0.207810 1.057584 1
0.687184 2.705219 1.057584 1
3.570944 2.705219 1.057584 1
6.454704 2.705219 1.057584 1
9.338464 2.705219 1.057584 1
2.129064 5.202628 1.057584 1
5.012824 5.202628 1.057584 1
7.896584 5.202628 1.057584 1
10.780344 5.202628 1.057584 1
2.129064 8.532468 3.412164 1
5.012824 8.532468 3.412164 1
7.896584 8.532468 3.412164 1
10.780344 8.532468 3.412164 1
0.687184 1.040277 3.412164 1
3.570944 1.040277 3.412164 1
6.454704 1.040277 3.412164 1
9.338464 1.040277 3.412164 1
2.129064 3.537686 3.412164 1
5.012824 3.537686 3.412164 1
7.896584 3.537686 3.412164 1
10.780344 3.537686 3.412164 1
0.687184 6.035095 3.412164 1
3.570944 6.035095 3.412164 1
6.454704 6.035095 3.412164 1
9.338464 6.035095 3.412164 1
0.687184 9.364939 5.766744 1
3.570944 9.364939 5.766744 1
6.454704 9.364939 5.766744 1
9.338464 9.364939 5.766744 1
2.129064 1.872748 5.766744 1
5.012824 1.872748 5.766744 1
7.896584 1.872748 5.766744 1
10.780344 1.872748 5.766744 1
0.687184 4.370157 5.766744 1
3.570944 4.370157 5.766744 1
6.454704 4.370157 5.766744 1
9.338464 4.370157 5.766744 1
2.129064 6.867566 5.766744 1
5.012824 6.867566 5.766744 1
7.896584 6.867566 5.766744 1
10.780344 6.867566 5.766744 1
%endblock AtomicCoordinatesAndAtomicSpecies
SaveElectrostaticPotential T
BulkTransport T
BulkLeads LR
-------------
can anyone tell me what should i do and the reason of the error!
thanks in advance!
------------------
BEST REGARDS!
Guangping Zhang
-----------------------------------
Atom and Melecular Physics
Physics and Electronics College
Shandong Normal University
Shandong,Jinan,China
------------------------------------
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