Example on how to run basic DFT calculations on a well known system: bulk silicon
Enter each sub-directory in numerical order, and follow the detailed instructions in each README file.
- 0_cutoff
- View an input file for a simple crystal and visualize it using xcrysden.
- Run a simple self-consistent calculation using pw.x
- Determine the convergence with respect to the kinetic energy cutoff
- 1_kpoints
- Determine the convergence with respect to the k-point mesh
- 2_alat
- Determine the theoretical lattice parameter
- 3_charge
- Calculate a charge density and visualize it using XCrySDen
- 4_bandstructure
- Calculate a band structure using a non-self-consistent calculation
- 6_DOS_opt_scripting
- Calculate the density of states(DOS) and optical properties (independent particle approximation) and show the convergence over the number of k_points and empty bands used
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Follow the detailed instructions in the README files
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Look at the input file '0_Si_bulk/0_cutoff/si.scf.in'. The comments denoted by ! explain the input cards used which are found in almost any pw.x input
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Input files for quantum-ESPRESSO are described in
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Look at the files Docs/*.pdf for some more descriptive slides.