Siesta II - Psi-k

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To run Siesta you need: 1.- Access to the executable file 2.- An input file: written in ascii (plain text) using: Flexible Data Format (FDF) (A. García and J. M. Soler) 3.- A pseudopotential file for each kind of element in the input file. Two different formats: Unformatted binary (.vps) Formatted ASCII (.psf) (more transportable and easy to look at)
Running siesta Siesta has no windows, it is run from a UNIX terminal or from a MSDOS console. Main input file: “name”.fdf • Contents: •Physical data of the system •Variables to control the aproximations • Format: Flexible Data Format (FDF)
Page 1 and 2: Basic introduction to SIESTA Emilio
Page 3 and 4: Siesta resources (I) • Web page:
Page 5: Siesta software package: • Src: S
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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