Siesta II - Psi-k

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Siesta resources (2) • Andrei Postnikov Siesta utils page: http://www.home.uni-osnabrueck.de/apostnik/download.html • Lev Kantorovich Siesta utils page: http://www.cmmp.ucl.ac.uk/~lev/codes/lev00/index.html 4
Siesta software package: • Src: Sources of the Siesta code. • Src/Sys: makefiles for the compilation • Obj: default directory where compilation goes • Tests: A collection of tests. • Docs: Documentation and user conditions: • User’s Guide (siesta.tex) • Pseudo: ATOM program to generate and test pseudos. • Examples: fdf and pseudos input files for simple systems. • Tutorials: Tutorials for basis and pseudo generation. • Utils: Programs or scripts to analyze the results.
Page 1 and 2: Basic introduction to SIESTA Emilio
Page 3: Siesta resources (I) • Web page:
Page 7 and 8: Running siesta Siesta has no window
Page 9 and 10: FDF (II) • Labels are case insens
Page 11 and 12: Basic input variables 1.- General s
Page 13 and 14: Structural and geometrical variable
Page 15 and 16: AtomicCoordinatesFormat: Atomic Coo
Page 17 and 18: Benzene sandwich Not perfect, but a
Page 19 and 20: k-sampling Many magnitudes require
Page 21 and 22: Selfconsistency (SCF) Initial guess
Page 23 and 24: Soft confining potentials 1 3 5 7 r
Page 25 and 26: Polarization E. Artacho et al. , Ph
Page 27 and 28: How to run Siesta To run the serial
Page 29 and 30: Output: dumping the input file
Page 31 and 32: Output: coordinates and k-sampling
Page 33 and 34: Output: Self-consistency
Page 35 and 36: Output: Total energy
Page 37 and 38: Saving and reading information (I)
Page 39 and 40: Analyzing the electronic structure
Page 41 and 42: Analyzing the electronic structure
Page 43 and 44: Tools (II) -TRANSPORT PROPERTIES: T
Page 45 and 46: Releases • 2.0 STABLE (2.0.2 ….
Page 47 and 48: 3.0 and beyond • Improved paralle

Siesta II - Psi-k

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