Dear siesta users,
I calculated with siesta-trunk339 and also with siesta-2-0.1 following
input (at the end of this mail)
, and the error message below has appeared:
*
**outcell: Cell vector modules (Ang) : 11.760000 11.760000 11.760000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 1626.3798
New_DM. Step: 1
Initializing Density Matrix...
InitMesh: MESH = 160 x 160 x 160 = 4096000
InitMesh: Mesh cutoff (required, used) = 450.000 511.596 Ry
alloc_err: allocate status error 5014
alloc_err: array PhiOnMesh phi requested by unknown
alloc_err: dim, lbound, ubound: 1 1 8
alloc_err: dim, lbound, ubound: 2 121638678
alloc_err: allocate error
Stopping Program from Node: 0
(END) alloc_err: allocate error
Stopping Program from Node: 0
*
Has anyone know what is the cause of this error?
Thank you for your help in advance.
Best regards
Magdalena Birowska
My Input file is following:
*SystemName GaAs
SystemLabel GaAs
# Output options
WriteCoorStep
WriteMullikenPop 1
WriteCoorXmol true
# Species and atoms
NumberOfSpecies 3
NumberOfAtoms 64
%block ChemicalSpeciesLabel
1 31 Ga
2 33 As
3 25 Mn
%endblock ChemicalSpeciesLabel
# Basis
PAO.EnergyShift 0.02 Ry
%block PAO.Basis
Ga 3 0.0
n=4 0 2
0.0 0.0
n=4 1 2
0.0 0.0
n=3 2 2
0.0 0.0
As 2 0.0
n=4 0 2
0.0 0.0
n=4 1 2
0.0 0.0
Mn 3 0.0
n=4 0 2
0.0 0.0
n=4 1 2
0.0 0.0
n=3 2 3
0.0 0.0 0.0
%endblock PAO.Basis
# Lattice
LatticeConstant 5.880 Ang
%block LatticeVectors
2.00000 0.000000 0.000000
0.00000 2.000000 0.000000
0.00000 0.000000 2.000000
%endblock LatticeVectors
KgridCutoff 12. Ang
MeshCutOff 450 Ry
%block BandLines
1 1.00000 2.000000 0.000000 W
10 1.00000 1.000000 1.000000 L
12 0.00000 0.000000 0.000000 \Gamma
10 0.00000 2.000000 0.000000 X
10 1.00000 2.000000 0.000000 W
12 0.00000 0.000000 0.000000 \Gamma
%endblock BandLines
xc.functional GGA # Exchange-correlation functional
xc.authors PBE # Exchange-correlation version
SpinPolarized false # Logical parameters are: yes or no
MD.UseSaveCG true
MD.UseSaveXV true
# SCF options
MaxSCFIterations 10000 # Maximum number of SCF iter
DM.MixingWeight 0.1 # New DM amount for next SCF cycle
DM.Tolerance 1.d-5 # Tolerance in maximum difference
# between input and output DM
DM.UseSaveDM true # to use continuation files
DM.NumberPulay 3
SolutionMethod diagon # OrderN or Diagon
ElectronicTemperature 25 meV # Temp. for Fermi smearing
#MD options
MD.VariableCell true
MD.TypeOfRun cg # Type of dynamics:
MD.NumCGsteps 1000 # Number of CG steps for
# coordinate optimization
MD.MaxCGDispl 0.5 Ang # Maximum atomic displacement
# in one CG step (Bohr)
MD.MaxForceTol 0.02 eV/Ang # Tolerance in the maximum
# atomic force (Ry/Bohr)
MD.MaxStressTol 0.01 GPa
WriteWaveFunctions .true.
#%block GeometryConstraints
#routine constr
#%endblock GeometryConstraints
# Atomic coordinates
AtomicCoordinatesFormat ScaledCartesian
AtomCoorFormatOut Ang
%block AtomicCoordinatesAndAtomicSpecies
0.000000000000 0.000000000000 0.000000000000 1
0.500000000000 0.500000000000 0.000000000000 1
0.500000000000 0.000000000000 0.500000000000 1
0.000000000000 0.500000000000 0.500000000000 1
1.000000000000 0.000000000000 0.000000000000 1
0.000000000000 1.000000000000 0.000000000000 1
0.000000000000 0.000000000000 1.000000000000 1
1.000000000000 1.000000000000 1.000000000000 1
1.000000000000 1.000000000000 0.000000000000 1
1.000000000000 0.000000000000 1.000000000000 3
0.000000000000 1.000000000000 1.000000000000 3
1.500000000000 0.500000000000 0.000000000000 1
0.500000000000 1.500000000000 0.000000000000 1
0.500000000000 0.500000000000 1.000000000000 1
1.500000000000 1.500000000000 1.000000000000 1
1.500000000000 1.500000000000 0.000000000000 1
1.500000000000 0.500000000000 1.000000000000 1
0.500000000000 1.500000000000 1.000000000000 1
1.500000000000 0.000000000000 0.500000000000 1
0.500000000000 1.000000000000 0.500000000000 1
0.500000000000 0.000000000000 1.500000000000 1
1.500000000000 1.000000000000 1.500000000000 1
1.500000000000 1.000000000000 0.500000000000 1
1.500000000000 0.000000000000 1.500000000000 1
0.500000000000 1.000000000000 1.500000000000 1
1.000000000000 0.500000000000 0.500000000000 1
0.000000000000 1.500000000000 0.500000000000 1
0.000000000000 0.500000000000 1.500000000000 1
1.000000000000 1.500000000000 1.500000000000 1
1.000000000000 1.500000000000 0.500000000000 1
1.000000000000 0.500000000000 1.500000000000 1
0.000000000000 1.500000000000 1.500000000000 1
0.250000000000 0.250000000000 0.250000000000 2
0.750000000000 0.750000000000 0.250000000000 2
0.750000000000 0.250000000000 0.750000000000 2
0.250000000000 0.750000000000 0.750000000000 2
1.250000000000 0.250000000000 0.250000000000 2
0.250000000000 1.250000000000 0.250000000000 2
0.250000000000 0.250000000000 1.250000000000 2
1.250000000000 1.250000000000 1.250000000000 2
1.250000000000 1.250000000000 0.250000000000 2
1.250000000000 0.250000000000 1.250000000000 2
0.250000000000 1.250000000000 1.250000000000 2
1.750000000000 0.750000000000 0.250000000000 2
0.750000000000 1.750000000000 0.250000000000 2
0.750000000000 0.750000000000 1.250000000000 2
1.750000000000 1.750000000000 1.250000000000 2
1.750000000000 1.750000000000 0.250000000000 2
1.750000000000 0.750000000000 1.250000000000 2
0.750000000000 1.750000000000 1.250000000000 2
1.750000000000 0.250000000000 0.750000000000 2
0.750000000000 1.250000000000 0.750000000000 2
0.750000000000 0.250000000000 1.750000000000 2
1.750000000000 1.250000000000 1.750000000000 2
1.750000000000 1.250000000000 0.750000000000 2
1.750000000000 0.250000000000 1.750000000000 2
0.750000000000 1.250000000000 1.750000000000 2
1.250000000000 0.750000000000 0.750000000000 2
0.250000000000 1.750000000000 0.750000000000 2
0.250000000000 0.750000000000 1.750000000000 2
1.250000000000 1.750000000000 1.750000000000 2
1.250000000000 1.750000000000 0.750000000000 2
1.250000000000 0.750000000000 1.750000000000 2
0.250000000000 1.750000000000 1.750000000000 2
%endblock AtomicCoordinatesAndAtomicSpeci
*
