Dear Siesta users and developers, As continuation of my last mail, I will like to inform you that for my 532 C atoms' C-nanotube system, if I use the solution method as "diagon", each CG step gets over in 3 hours around but even 1 CG step is not over yet in OrderN method even after 3 days!
I am sending here my input file for OrderN method. Can I have from you any suggestion to improve the status? Best regards, mousumi. ************************************************************************* SystemName Carbon in diamond Crystal # Descriptive name of the system SystemLabel SCNT_13_10 # Short name for naming files NumberOfAtoms 532 # Number of atoms NumberOfSpecies 1 # Number of species %block Chemical_Species_Label 1 6 C %endblock Chemical_Species_Label PAO.BasisSize SZ # Lattice, coordinates, k-sampling AtomicCoordinatesFormat ScaledCartesian # Format for coordinates AtomicCoorFormatOut Ang LatticeConstant 1.00 Ang %block LatticeVectors 35.663844 0.000000 0.000000 -17.831922 30.885795 0.000000 0.000000 0.000000 28.387130 %endblock LatticeVectors #kgrid_cutoff 7. Ang kgrid_cutoff 0.0 Ang # DFT, Grid, SCF XC.functional LDA # Exchange-correlation functional type XC.authors CA # Particular parametrization of xc func SpinPolarized .false. # Spin unpolarized calculation MeshCutoff 200. Ry # Equivalent planewave cutoff for the grid MaxSCFIterations 150 # Maximum number of SCF iterations per step DM.MixingWeight 0.3 # New DM amount for next SCF cycle DM.Tolerance 1.d-4 # Tolerance in maximum difference # between input and output DM DM.NumberPulay 3 # Number of SCF steps between pulay mixing # Eigenvalue problem: order-N or diagonalization SolutionMethod OrderN # OrderN or Diagon #ElectronicTemperature 5 K # Temp. for Fermi smearing # Molecular dynamics and relaxations MD.TypeOfRun CG # Type of dynamics: MD.NumCGsteps 40 MD.MaxForceTol 0.04 eV/Ang # Output options WriteCoorInitial WriteCoorStep WriteForces WriteKpoints .false. WriteEigenvalues .false. WriteKbands .false. WriteBands .false. WriteMullikenPop 1 # Write Mulliken Population Analysis WriteCoorXmol .false. WriteMDCoorXmol .false. WriteMDhistory .false. WriteCoorXmol .false. # Options for saving/reading information DM.UseSaveDM # Use DM Continuation files MD.UseSaveXV .false. # Use stored positions and velocities MD.UseSaveCG .false. # Use stored positions and velocities SaveRho # Write valence pseudocharge at the mesh SaveDeltaRho # Write RHOscf-RHOatm at the mesh SaveElectrostaticPotential .false. # Write the total elect. pot. at the mesh SaveTotalPotential .false. # Write the total pot. at the mesh WriteSiestaDim .false. # Write minimum dim to siesta.h and stop WriteDenchar # Write information for DENCHAR %block AtomicCoordinatesAndAtomicSpecies 8.11181194 0.01005589 -7.10082368 1 8.10940797 0.19566867 -4.64467639 1 7.94435994 1.64312188 -4.74851539 1 7.78874590 2.26914550 -6.03185158 1 .................so on............. 7.78932972 -2.26913772 -8.16330126 1 8.06943776 -0.83389828 -8.27088579 1 8.10914050 -0.18841019 -9.55363730 1 %endblock AtomicCoordinatesAndAtomicSpecies *********************************************************************** ---------------------------- Original Message ---------------------------- Subject: Diagon vs OrderN From: [EMAIL PROTECTED] Date: Thu, May 12, 2005 1:36 am To: SIESTA-L@LISTSERV.UAM.ES -------------------------------------------------------------------------- Dear All, I am a new SIESTA user. I am trying to relax C nanotube structure with 532 atoms in unit cell. If the technique used is OrderN, the particular place in the input file looks like " # Eigenvalue problem: order-N or diagonalization SolutionMethod OrderN # OrderN or Diagon ElectronicTemperature 5 K # Temp. for Fermi smearing # Molecular dynamics and relaxations MD.TypeOfRun CG # Type of dynamics: MD.NumCGsteps 40 MD.MaxForceTol 0.04 eV/Ang " The output file, then, has written many times that CG tolerance is reached but never said that it is starting next CG move as it said for the 0th CG move as "Begin CG move = 0". I am running the same job with the option diagon & there it is printing after every CG move that "Begin CG move = 2" etc etc... So, I am little bit confused about the output file structure of the OrderN case. I ll copy some partsof the output file for OrderN: "....................... cgwf: iter = 1000 grad = -0.000757 Eb(Ry) = -1368.701892 cgwf: Maximum number of CG iterations reached denmat: qtot (before DM normalization) = 2574.6250 ordern: qtot (after DM normalization) = 2128.0000 siesta: iscf = 5 ................................... in this way, last few lines are: siesta: iscf = 79 Eharris(eV) = -76851.8386 E_KS(eV) = -76851.7380 dDmax = 0.0073 ordern: enum = 2128.0000 cgwf: iter = 1 grad = -0.000290 Eb(Ry) = -1401.943352 cgwf: CG tolerance reached denmat: qtot (before DM normalization) = 2582.4289 ordern: qtot (after DM normalization) = 2128.0000 siesta: iscf = 80 Eharris(eV) = -76851.8250 E_KS(eV) = -76851.7798 dDmax = 0.0069 " Can you please help me to understand these differences? What is "iscf step" here? Best regards, Mousumi