Dear siesta users:
When I run task using siesta-3.0-b with the following set:
=====================================================
# SCF options
DM.Tolerance 1.d-4 # Tolerance in maximum difference between
input and output DM
MaxSCFIterations 300 # Maximum number of SCF iter
DM.UseSaveDM T # to use continuation files
DM.MixingWeight 0.05 # New DM amount for next SCF cycle
DM.NumberPulay 5
DM.MixSCF1 F
DM.PulayOnFile F # Store in
memory ('F') or in files ('T')
# NeglNonOverlapInt T # 'F'=do not neglect
SolutionMethod Diagon # OrderN or Diagon
ElectronicTemperature 300 K # Temp. for Fermi smearing
# MD options
MD.TypeOfRun CG # Type of dynamics:
MD.VariableCell F
MD.NumCGsteps 300 # Number of CG steps for coordinate
optimization
ZM.UnitsLength Ang #the units of length used during Z-matrix
input
ZM.UnitsAngle deg #the units of angles used during Z-matrix
input
ZM.ForceTolLength 0.02 eV/Ang #controls the convergence with respect to
forces on Z-matrix lengths
ZM.ForceTolAngle 0.00356549 Ry/rad #controls the convergence with
respect to forces on Z-matrix angles
ZM.MaxDisplLength 0.1 Ang # controls the maximum change in a Zmatrix
length during an optimisation step
ZM.MaxDisplAngle 0.003 rad # controls the maximum change in a
Z-matrix angle during an optimisation step
ZM.CalcAllForces T # Default value
====================================================================
there is nothing problem with the DM extrapolation,like:
=====================
New_DM. Step: 85
Re-using DM from previous geometry...
Extrapolating Density Matrix...
Density Matrix sparsity pattern changed.
====================================
But when run using siesta-3.0-rc2,some warning like:
===============================
New_DM. Step: 5
Re-using DM from previous geometry...
Re-using DM without extrapolation (not allowed)
Density Matrix sparsity pattern changed.
======================================
Why "not allowed" for Re-using DM without extrapolation.
Can anyone give me some hints?
Thanks in advance.
Yours,
Guangping Zhang
2010-11-04
