Dear All,
Recently when I running siesta for structure relaxation, I met one weird
problem. I tried to use different lattice parameter in the process. In my
test, the CG type was used. I found that in some cases, there was no
SystemLabel.XV files produced, but in others, the .XV files can be
produced. By searching the output file, it was found that the CG step was
zero in the cases that no XV files created. Here is my fdf file:
############### General System Information ############
SystemName AlN
SystemLabel AlN-SZP
NumberOfAtoms 4
NumberOfSpecies 2
%block ChemicalSpeciesLabel
1 13 Al
2 7 N
%endblock ChemicalSpeciesLabel
###################################################
################ Control Basis Setting ###############
PAO.BasisType split
PAO.SplitNorm 0.22
PAO.BasisSize SZP
PAO.EnergyShift 0.025 Ry
##################################################
############### Structural Information ################
LatticeConstant $j Ang
%block LatticeVectors
1.0000000000 0.0000000000 0.0000000000
-0.5000000000 0.8660254038 0.0000000000
0.0000000000 0.0000000000 1.6012861740
%endblock LatticeVectors
AtomicCoordinatesFormat Fractional
%block AtomicCoordinatesAndAtomicSpecies
0.666666687 0.333333373 0.000000000 1 Al 1
0.333333313 0.666666627 0.500000000 1 Al 2
0.666666687 0.333333373 0.382099986 2 N 3
0.333333313 0.666666627 0.882099986 2 N 4
%endblock AtomicCoordinatesAndAtomicSpecies
####################################################
################ K-Points Setting #####################
%block kgrid_Monkhorst_Pack
9 0 0 0
0 9 0 0
0 0 9 0
%endblock kgrid_Monkhorst_Pack
################# Exchange-correlation Functionals ###########
XC.functional GGA
XC.authors PBE
SpinPolarized T
################ Electronic Relaxation ################
MeshCutoff 180 Ry
MaxSCFIterations 100 # Maximum number of SCF iter
DM.Tolerance 1.d-4 # Tolerance in maximum difference
DM.MixingWeight 0.25 # New DM amount for next SCF cycle
DM.NumberPulay 4
SolutionMethod diagon # OrderN or Diagon
ElectronicTemperature 0.03 eV # Temp. for Fermi smearing
################# Ionic Relaxation ###################
# MD options
MD.TypeOfRun CG # Type of dynamics:
# - CG
# - Verlet
# - Nose
# - Parrinello-Rahman
# - Nose-Parrinello-Rahman
# - Anneal
MD.NumCGsteps 100 # Maximum nuber of CG steps
MD.VariableCell T
MD.ConstantVolume T # lattice relaxed
MD.MaxForceTol 0.04d0 eV/Ang # Tolerance in the maximum
# atomic force
###############################################################
I try to find errors from the output files, but no errors from the output.
I have no idea about this weird issue. I hope you can give me some
suggestions. Thanks very much!
--
Everything is possible!
Jianqi Xi
The University of Tennessee
Materials Science & Engineering
