Dear Siesta Users,
Somehow my first email yesterday never made it to the forum so I am
resubmitting my question in case no one has received it
I am using the following Zmatrix.data:
LatticeConstant 1.0 Ang
%block LatticeVectors
6.280434196 -0.005586432 0.001779433
-0.010035350 10.640250385 -0.140887455
0.002995775 -0.139896936 10.441268506
%endblock LatticeVectors
ZM.UnitsLength Ang
ZM.UnitsAngle rad
%block Zmatrix
molecule_cartesian
1 0 0 0 3.26412488 0.18434288 8.34284764 1
1 1
2 1 0 0 1.65828859 2.90193293 -1.90908700 1
1 1
molecule_cartesian
1 0 0 0 3.00128916 5.56719236 3.03112031 1
1 1
2 1 0 0 1.66353716 2.91485149 -1.24973899 1
1 1
molecule_cartesian
1 0 0 0 3.60753463 0.02717187 2.80841061 1
1 1
2 1 0 0 1.66906300 2.58058615 -2.97842135 1
1 1
molecule_cartesian
1 0 0 0 2.65255564 5.27969113 7.97252916 1
1 1
2 1 0 0 1.66678629 2.61640917 -0.16745125 1
1 1
molecule_cartesian
1 0 0 0 1.14859333 9.24514323 3.66253191 1
1 1
2 1 0 0 1.67686751 1.59027708 -2.17167021 1
1 1
molecule_cartesian
1 0 0 0 5.06965174 1.28297685 3.79833399 1
1 1
2 1 0 0 1.67453554 1.66224662 0.98895492 1
1 1
molecule_cartesian
1 0 0 0 5.10773991 3.86224401 8.95287684 1
1 1
2 1 0 0 1.66720020 1.62595003 -1.01568338 1
1 1
molecule_cartesian
1 0 0 0 1.17918714 6.56017549 8.95228834 1
1 1
2 1 0 0 1.67350997 1.63380731 2.18415723 1
1 1
the following input.fdf:
SystemName HI
SystemLabel HI
NumberOfSpecies 2
NumberOfAtoms 16
%block ChemicalSpeciesLabel
1 1 H
2 53 I
%endblock ChemicalSpeciesLabel
PAO.BasisSize DZ
kgrid_cutoff 12.0 Ang
MeshCutoff 120 Ry
PAO.EnergyShift 0.002 Ry
%include mydefaults.fdf
# DFT, Grid, SCF
XC.functional GGA
XC.authors PBE
MaxSCFIterations 1000
DM.MixingWeight 0.150
DM.Tolerance 1.d-5
DM.NumberPulay 5 # Number of SCF steps between pulay
mixing
# Relaxation, smearing, etc.
ElectronicTemperature 300 K
MD.TypeOfRun cg # Type of dynamics
Optim.Broyden .true.
MD.VariableCell .true.
MD.ConstantVolume .false.
MD.MaxForceTol 1d-5 eV/Ang
MD.NumCGsteps 200
Use-Save-CG .true.
Use-Save-XV .true.
MD.Broyden.Initial.Inverse.Jacobian 0.20
MD.RemoveIntramolecularPressure .true.
#MD.PreconditionVariableCell 10.0 Ang
MD.TargetPressure 0.001 GPa
# Treatment of the Z-matrix
ZM.ForceTolLen 0.04 eV/Ang
ZM.ForceTolAng 0.0001 eV/deg
ZM.MaxDisplLen 0.1 Ang
ZM.MaxDisplAng 20.0 deg
AtomicCoordinatesFormat NotScaledCartesianAng
%include Zmatrix.data
and the following mydefaults.fdf:
SpinPolarized .false. # Spin unpolarized calculation
SolutionMethod diagon # OrderN or Diagon
# Output options
WriteCoorInitial .true.
WriteCoorStep .true.
WriteForces .false.
WriteKpoints .false.
WriteEigenvalues .false.
WriteKbands .false.
WriteBands .false.
WriteMullikenPop 0
WriteCoorXmol .false.
WriteMDCoorXmol .false.
WriteMDhistory .false.
# Options for saving/reading information
DM.UseSaveDM .false. # Use DM Continuation files
MD.UseSaveXV .false. # Use stored positions and
velocities
MD.UseSaveCG .false. # Use stored positions and
velocities
SaveRho .false. # Write valence pseudocharge at
the mesh
SaveDeltaRho .false. # 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 .false. # Write information for DENCHAR
After finishing the run, the enthalpy only changed between -4719.41
and -4719.49 but the volume changed between 696 and 716. In other
words, the volume is changing but the energy remains unchanged.
Shouldn't the energy reach a minimum as the structure is relaxed? Or
perhaps I am missing something.
Thank you for your suggestions.
Vahid
