Example on how to run basic DFT calculation on a well known system such as Si
- Construct an input file for a choosen system and visualize it using xcrysden
- Run a simple self-consistent calculation using pw.x
- Estimate the kinetic cutoff convergency
- Determine the theoretical lattice parameter
- Calculate a charge density and visualize it using XCrySDen
- Generate a high-symmetry k-path using xcrysden and calculate a band structure
- Calculate the density of states(DOS) and optical properties(independent particle approximation) and show the convergence over the number
- Look at the file Docs/DFT1.pdf for a detailed tutorial on 'pw.x' input files.
The documentation for the input cards can be found
- Online by searching for "pw.x input" (Link)
- In the QE source folder by opening the file 'PW/Doc/INPUT_PW.html'
- Look at the input file '0_Si_bulk/0_cutoff/si.scf-manual.in'. The comments denoted by ! explain the input cards used which are found in almost any pw.x input
- Run the example in each sub-directory following the numeric ordering