mirror of https://gitlab.com/QEF/q-e.git
|
…
|
||
|---|---|---|
| .. | ||
| 0_dft | ||
| 1_wannier | ||
| 2_screening | ||
| 3_hamiltonian | ||
| README.md | ||
| clean.sh | ||
| run.sh | ||
README.md
Description
This example show how to use pw.x and kcw.x to compute the electronic structure of FCC Silicon. As a reference the band structure at the LDA level is first computed in 0_dft. The entire KI calculation is split down into three steps:
- 1_init: Contains the inputs for the initial DFT calculation and for the interface with the KCW code
- 2_screening: Contains the input for the calculation of the KI screening coefficients (on a coarse k-mesh)
- 3_hamiltonian: Contains the inputs for the final KI calculation