Dear Wang,
I am sending C.fdf for relaxation. you may use it
On Tue, Dec 8, 2009 at 9:16 AM, uma shankar sharma <[email protected]>wrote:
> Dear Wang,
>
> I am sending C.fdf for relaxation. you may use it
>
> On Tue, Dec 8, 2009 at 8:20 AM, Jian Wang <[email protected]> wrote:
>
>> Hi,
>> I have a diffcult problem with optimizing nanotubes with siesta. The
>> '.fdf' files are in the attachment. We find that these '.fdf' files do
>> work. Anyone can say a few words about it.
>>
>> Thanks
>> Happing the coming new year.
>> Phy Wang
>>
>>
>>
>
>
#------------------------------------------------------------------------
#fdf for (3,0) Carbon nanotube
#Dr. Uma Shnkar Sharma
#------------------------------------------------------------------------
SystemName nanotube
SystemLabel C
#Species and Atom
NumberOfSpecies 1
NumberOfAtoms 12
#ChemicalSpeciesLabel
%block ChemicalSpeciesLabel
1 6 C
%endblock ChemicalSpeciesLabel
# Basis
PAO.EnergyShift 200 meV
PAO.BasisSize DZP
#Lattice Information
LatticeConstant 1.0 Ang
#LatticeVectors
%block LatticeVectors
20.0000 0.0000 0.0000
0.0000 20.0000 0.0000
0.0000 0.0000 4.2600
%endblock LatticeVectors
# Atomic coordinates
AtomicCoordinatesFormat ScaledCartesian
%block AtomicCoordinatesAndAtomicSpecies
1.1743 0.0000 0.0000 1
0.5872 1.0170 2.1300 1
1.1743 0.0000 1.4200 1
0.5872 1.0170 3.5500 1
-0.5872 1.0170 0.0000 1
-1.1743 0.0000 2.1300 1
-0.5872 1.0170 1.4200 1
-1.1743 0.0000 3.5500 1
-0.5872 -1.0170 0.0000 1
0.5870 -1.0170 2.1300 1
-0.5872 -1.0170 1.4200 1
0.5872 -1.0170 3.5500 1
%endblock AtomicCoordinatesAndAtomicSpecies
%block kgrid_Monkhorst_Pack
1 0 0 0.000
0 1 0 0.000
0 0 25 0.000
%endblock kgrid_Monkhorst_Pack
xc.functional LDA # Exchange-correlation functional
xc.authors CA # Exchange-correlation version
MeshCutoff 250. Ry # Mesh cutoff. real space mesh
# SCF options
MaxSCFIterations 500 # Maximum number of SCF iter
DM.MixingWeight 0.1 # New DM amount for next SCF cycle
DM.Tolerance 1.d-3 # Tolerance in maximum difference
DM.NumberPulay 3
Diag.DivideAndConquer .false.
SolutionMethod diagon # OrderN or Diagon
ElectronicTemperature 25 meV # Temp. for Fermi smearing
# MD options
MD.TypeOfRun cg # Type of dynamics:
MD.NumCGsteps 500 # Number of CG steps for
MD.MaxCGDispl 0.1 Ang # Maximum atomic displacement
MD.MaxForceTol 0.04 eV/Ang # Tolerance in the maximum
MD.TargetPressure 2.0 GPa
%block MD.TargetStress
0.0 0.0 -1.0 0.0 0.0 0.0
%endblock MD.TargetStress
#OutPutOption
WriteMDhistory .true.
WriteMDXmol .true.
LongOutput .true.
WriteMullikenPop 0
