[Smeagol-discuss] HOW CAN I CALCULATE THE GEOMETRY WHEN THERE IS A BIAS?

[张广平]

Dear smeagol users:
       In Siesta,I can perform a geometry optimization.In Smeagol can I perform a geometry optimization at per bias while calculate the current, i.e. can I use the following flags:
 --------------------------------------------------------------
 xc.functional         GGA           # Exchange-correlation functional
xc.authors            PBE             # Exchange-correlation version
 SpinPolarized         false          # Logical parameters are: yes or no
 MeshCutoff          200. Ry         # Mesh cutoff. real space mesh 
  
 # SCF options
 
MaxSCFIterations       300          # Maximum number of SCF iter
DM.MixingWeight       0.02           # New DM amount for next SCF cycle
DM.Tolerance          1.d-3         # Tolerance in maximum difference
                                    # between input and output DM
DM.UseSaveDM           false          # to use continuation files
DM.NumberPulay         5
 SolutionMethod        Diagon       # OrderN or Diagon
ElectronicTemperature  25 meV       # Temp. for Fermi smearing

 # MD options
  
 MD.TypeOfRun           cg           # Type of dynamics:
MD.VariableCell        false
MD.NumCGsteps          200         # Number of CG steps for 
                                    #   coordinate optimization
MD.MaxCGDispl          0.2 bohr     # Maximum atomic displacement 
                                    #   in one CG step (Bohr)
MD.MaxForceTol         0.08 eV/Ang  # Tolerance in the maximum 
                                    #   atomic force (Ry/Bohr)
MD.MaxStressTol        0.1 Gpa   
                                  
EMTransport              T 
NEnergReal               100 
NEnergImCircle           60 
VInitial                 0.0 eV
VFinal                   5.0 eV
NIVPoints                20 
Delta                    1.d-6
EnergLowestBound        -100 eV
SpinConfLeads            0
NSlices                  1 
TrCoefficients   T
NTransmPoints            100
InitTransmRange          -5.0 eV 
FinalTransmRange          5.0 eV 
HartreeLeadsBottom        -4.55129433 eV
HartreeLeadsLeft          -9.348400  Ang
HartreeLeadsRight         20.786300 Ang
SaveMemTranspK   T
PeriodicTransp   T
ParallelOverK   T
TransmissionOverk   T
SaveElectrostaticPotential   T
%block SaveBiasSteps
0 2 4 6 8 10 12 14 16 18 20                                        
%endblock SaveBiasSteps 
-----------------------------------------------------------
 If so ,the geometry is a new one for every bias.
   
   BEST REGARDS!
  
                       Guangping Zhang
                    Atom and Melecular Physics
                    Physics and Electronics College
                    Shandong Normal University
                    Shandong,Jinan,China
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://lists.tchpc.tcd.ie/pipermail/smeagol-discuss/attachments/20100121/154fa5a0/attachment.html