Dear Siesta users and developers,
I have posted this mail since three days but have not
got a single reply till now. I am really facing trouble
to understand different steps(CG or iscf etc etc) in
OrderN calculation, which I am using for 532
atom-system. Can you please help me regarding the problem mentioned in the
mail below? Any suggestion or reply will be highly appreciated.
regards, mousumi.
---------------------------- Original Message ----------------------------
Subject: Problem : Diagon vs OrderN
From: [EMAIL PROTECTED]
Date: Thu, May 12, 2005 2:29 pm
To: [email protected]
--------------------------------------------------------------------------
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: [email protected]
--------------------------------------------------------------------------
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
