Code: SIESTA
From EVOCD
| 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
