Code: SIESTA

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Name Linear-Scaling Density-Functional Method (SIESTA)
Status sequential version; parallel version under development
Release Date 2010-28-03
Authors project team
Contact Jose A. Torres Universidad Autónoma de Madrid (UAM)
License ???
Repository SIESTA home page
Documentation Manuals, Tutorials, and Papers
Known problems None

Description: One DFT code that can handle (at least) principally thousands of atoms. Basis functions are atomic orbitals.

To report bugs, problems or to make comments please use the discussion tab above.

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Contents

Getting started for CAVS users

(provided by Amitava Moitra)

Basic Skeleton

You need

  • input file in fdf format
  • material potential either in psf format or in a binary format.
  • Atoms positions can be given in the fdf input file, or separately.
  • Kpoints are given in fdf format input file.

A typical fdf input file is given below.

To Run SIESTA

To run do

% siesta < Sample.fdf

Where a Sample.fdf file has shown below for bcc Fe:

SystemName       bcc Fe ferro GGA   # Descriptive name of the system
SystemLabel            Fe           # Short name for naming files

# Output options

WriteXML F
WriteCoorStep
WriteMullikenPop       1    

# Species and atoms

NumberOfSpecies        1       
NumberOfAtoms          1      
%block ChemicalSpeciesLabel
  1  26  Fe
%endblock ChemicalSpeciesLabel

# Basis

PAO.EnergyShift       50 meV
PAO.BasisSize         DZP
%block PAO.Basis
  Fe  2
  0  2  P
  6. 0.
  2  2
  0. 0.
%endblock PAO.Basis

LatticeConstant       2.87 Ang  

%block LatticeVectors          
 0.50000   0.500000  0.500000
 0.50000  -0.500000  0.500000 
 0.50000   0.500000 -0.500000
%endblock LatticeVectors

KgridCutoff          15. Ang

%block BandLines
  1  0.00000   0.000000  0.000000  \Gamma
 40  2.00000   0.000000  0.000000  H
 28  1.00000   1.000000  0.000000  N
 28  0.00000   0.000000  0.000000  \Gamma
 34  1.00000   1.000000  1.000000  P
%endblock BandLines

xc.functional         GGA           # Exchange-correlation functional
xc.authors            PBE           # Exchange-correlation version

SpinPolarized         true          # Logical parameters are: yes or no

MeshCutoff           150. Ry        # Mesh cutoff. real space mesh 

# SCF options
MaxSCFIterations       40           # 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
                                    # between input and output DM
DM.UseSaveDM          true          # to use continuation files
DM.NumberPulay         3

SolutionMethod        diagon        # OrderN or Diagon
ElectronicTemperature  25 meV       # Temp. for Fermi smearing

# MD options

MD.TypeOfRun           cg           # Type of dynamics:
MD.NumCGsteps           0           # Number of CG steps for 
                                    #   coordinate optimization
MD.MaxCGDispl          0.1 Ang      # Maximum atomic displacement 
                                    #   in one CG step (Bohr)
MD.MaxForceTol         0.04 eV/Ang  # Tolerance in the maximum 
                                    #   atomic force (Ry/Bohr)

# Atomic coordinates
AtomicCoordinatesFormat     Fractional    
%block AtomicCoordinatesAndAtomicSpecies
  0.000000000000    0.000000000000    0.000000000000  1 
%endblock AtomicCoordinatesAndAtomicSpecies

Sample Siesta Output File

Siesta Version:  siesta-3.0-b
Architecture  : x86_64-unknown-linux-gnu--Intel
Compiler flags: ifort -O2
SERIAL version

* Running in serial mode
>> Start of run:  18-APR-2010  21:54:28

                           ***********************
                           *  WELCOME TO SIESTA  *
                           ***********************

reinit: Reading from standard input
************************** Dump of input data file ****************************
# $Id: Fe.fdf,v 1.1 1999/04/20 12:52:43 emilio Exp $
# -----------------------------------------------------------------------------
# FDF for bcc iron
#
# GGA, Ferromagnetic.
# Scalar-relativistic pseudopotential with non-linear partial-core correction
#
# E. Artacho, April 1999
# -----------------------------------------------------------------------------
SystemName       bcc Fe ferro GGA   # Descriptive name of the system
SystemLabel            Fe           # Short name for naming files
# Output options
WriteXML F
WriteCoorStep
WriteMullikenPop       1
# Species and atoms
NumberOfSpecies        1
NumberOfAtoms          1
%block ChemicalSpeciesLabel
  1  26  Fe
%endblock ChemicalSpeciesLabel
# Basis
PAO.EnergyShift       50 meV
PAO.BasisSize         DZP
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