2005 Summer School on Computational Materials Science:
Introduction to SIESTA
J. Miguel Alonso-Pruneda, Instituto de Ciencia de Materiales - C.S.I.C., UIUC; pruneda --> icmab.es
Hands-on introduction to the local orbital pseudopotential code SIESTA for electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids. Overview of the concepts behind the method, its main characteristics and some of its capabilities.
Lectures
- Introduction to the SIESTA method | PDF (884 Kb) | PPT (423Kb)
- Pseudopotential and basis generation | PDF (2.9 MB) | PPT (1.2MB)
- How to run SIESTA | PDF (2.15MB) | PPT (1.48MB)
- Sistematics | PDF (515 Kb) | PPT (224Kb)
- See lecture details below
Computer Lab
- AllSiestaExamples.tar.gz - contains both the test files and the explanatory PDFS for the four examples below (6.6 MB)
Or you can download them separately:
- SIESTA.tgz(1.3) -- the test files
- Example-1 (699 Kb, PDF)
- Example-2 (656 Kb, PDF)
- Example-3 (1.06 MB, PDF)
- Example-4(1.57 MB, PDF)
- grid2xfs.f
References
- The SIESTA site: http://www.uam.es/departamentos/ciencias/fismateriac/siesta/
- Electronic Structure, by R. Martin, especially chapters 14 and 15.
- J. Soler et. al., J. Phys.: Condens. Matter 14, 2745-2779 (2002). http://dx.doi.org/10.1088/0953-8984/14/11/302
- P. Ordejón et. al. Phys. Rev. B 53, 10441, (1996). http://link.aps.org/abstract/PRB/v53/pR10441
Lecture details:
Introduction to the SIESTA method | PDF (884 Kb) | PPT (423Kb)
- Introduction to the SIESTA method
- Linear-scaling DFT based on Numerical Atomic Orbitals (NAOs)
- Matrix equations
- Basis Set: Atomic Orbitals
- Long-range potentials
- Sparsity
- Two-center integrals
- Grid work
- Egg-box effect
- Grid smoothness: energy cutoff
- Grid smoothness: convergence
- Boundary conditions
Pseudopotential and basis generation | PDF (2.9 MB) | PPT (1.2MB)
- Pseudopotentials and Basis Sets
- Cut-off radii
- The “atom” program
- Procedure (I)
- Procedure (III)
- Radial charge distribution
- Pseudopotential testing (I)
- Large core-valence overlap
- Non-linear core corrections
- PCC input file
- Pseudo-core & pseudo-valence charge
- Smooth Fourier Transform
- Basis generation
- Key for linear-scaling: LOCALITY
- Atomic Orbitals
- Basis Size (I)
- Basis Size (II): improving
- Examples
- Basis Size (III): Polarization
- Basis Size (IV): Convergence
- Range (I): How to get sparsity for O(n)
- Range (II): Energy Shift
- Shape (I)
- Shape (II)
- PAO.Basis (I)
- PAO.Basis (II): new generation
- Procedure
- Pseudos & Basis repository
How to run SIESTA | PDF (2.15MB) | PPT (1.48MB)
- Linear-scaling DFT based on Numerical Atomic Orbitals (NAOs)
- What do we need?
- Siesta package: (under license)
- The input file
- FDF characteristics
- Basic input variables
- General System description
- Geometrical and structural variables
- Lattice Vectors
- Periodic Boundary Conditions (PBC)
- Atomic Coordinates
- XC-functional
- Solution method
- K-point sampling
- How to run siesta
- Analysing the output (I)
- Saving & reading information (I)
- Analyzing the electronic structure
- Utilities
Sistematics | PDF (515 Kb) | PPT (224Kb)
- Methodology advice
- Basic Strategy
- Convergence tests
- Multi-stage convergence
- Practical hints
- Parameter list
- Harris functional
- Neglect of non-overlap interactions
- Mesh cutoff
- K-point sampling
- Mimimal initial parameters
- Parameter interactions
- Surface (slab) calculations
Materials Computation Center · UIUC · 104 South Goodwin Avenue · Urbana, IL 61801
Funded by DMR 03-25939