Czesc Magdalena, It is not clear if you get the same error with both versions of the code. Could you please provide some information on your compilation? Compiler brand, compiler version, math libraries...? Serial, parallel?
Cheers, Marcos On Tue, Mar 9, 2010 at 12:57 PM, Magdalena Birowska <[email protected]> wrote: > 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 > >
