hello siesta user,
How can i use the block supercell in fdf file to generate atomic
co-ordiantes....
I mean to say with what other option i have to use in fdf file....
I use the following fdf file to use the supercell.... But it didnt work...
# $Id: ptn.fdf,v 1.1 1999/04/20 14:43:44 emilio Exp $
# -----------------------------------------------------------------------------
# FDF fo
#
# E. Artacho, April 1999
# -----------------------------------------------------------------------------
SystemName Sn
SystemLabel Sn
NumberOfAtoms 2
NumberOfSpecies 1
%block ChemicalSpeciesLabel
1 50 Sn
%endblock ChemicalSpeciesLabel
PAO.BasisType split
#PAO.BasisSize DZP
PAO.EnergyShift 0.1 eV
PAO.SplitNorm 0.2000
%block PAO.Basis # Define Basis set
Sn 3 # Species label, number of l-shells
n=5 0 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
5.830 4.597
1.000 1.000
n=5 1 2 # n, l, Nzeta
7.675 5.545
1.000 1.000
n=4 2 1 # n, l, Nzeta
3.449
1.000
%endblock PAO.Basis
LatticeConstant 6.4892 Ang
%block LatticeVectors
0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0
%endblock LatticeVectors
%block GeometryConstraints
routine constr
%endblock GeometryConstraints
MeshCutoff 150.0 Ry
# SCF options
MaxSCFIterations 200 # Maximum number of SCF iter
DM.MixingWeight 0.3 # New DM amount for next SCF cycle
DM.Tolerance 1.d-4 # Tolerance in maximum difference
DM.NumberPulay 8 # Number of pulay mixing steps
DM.UseSaveDM .false. # tells if already existing density
matrix is to be used or not
WriteCoorXmol
WriteMullikenPop 1
WriteForces .true.
ElectronicTemperature 30 meV
xc.functional LDA
xc.authors CA
# WriteCoorStep .true.
#AtomCoorFormatOut Ang
SolutionMethod Diagon # OrderN or Diagon
AtomicCoordinatesFormat Fractional
%block AtomicCoordinatesAndAtomicSpecies
0.0000 0.0000 0.0000 1
0.2500 0.2500 0.2500 1
%endblock AtomicCoordinatesAndAtomicSpecies
%block SuperCell
2 0 0
0 2 0
0 0 2
%endblock SuperCell
MD.TypeOfRun CG # Type of dynamics:
MD.NumCGsteps 180 # Number of CG steps for
MD.MaxCGDispl 0.4 Ang # Maximum atomic displacement
MD.MaxForceTol 0.01 eV/Ang # Tolerance in the maximum
MD.MaxStressTol 0.1 GPa
MD.VariableCell .true.
Diag.ParallelOverK .true.
%block kgrid_Monkhorst_Pack
6 0 0 0.0
0 6 0 0.0
0 0 6 0.0
%endblock kgrid_Monkhorst_Pack
---------------------------------
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