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quantum-espresso/KCW/examples/example05.1/nspin2/README.md

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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