SIESTA¶
Operating System:
Terminal:
Shell:
Editor:
Package Manager:
Programming Language:
Database:
Utility:
Extension:
Operating System:
Terminal:
Shell:
Editor:
Package Manager:
Programming Language:
Database:
Utility:
Extension:
Operating System:
Shell:
Editor:
Package Manager:
Programming Language:
Database:
SIESTA is a density-functional theory code which allows to perform efficient electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids with the use of a basis set of strictly-localized atomic orbitals. XCrySDen, a crystalline and molecular structure visualization program, is also included.
More informations can be found here.
Getting Started¶
Open the terminal and access your project directory in /work, where you have the required files, namely the input file and a pseudopotential file (.vps or .psf) for every atomic species included in the input file.
Run the code:
$ siesta file.fdf > file.out
or to run in parallel:
$ mpirun -np <number> siesta file.fdf > file.out
Example files can be found in $SIESTA_DIR/siesta-*/Examples and ready-to-run examples in $SIESTA_DIR/siesta-*/Tests, where * stand for the specific version.
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