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quantum-espresso/KCW/examples/example05.1/nspin2
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Antimo Marrazzo 76f93d5f51 Non-collinear Koopmans-Wannier functionals (KCW) 2024-08-13 09:06:28 +00:00
..
0_dft Non-collinear Koopmans-Wannier functionals (KCW) 2024-08-13 09:06:28 +00:00
1_wannier Non-collinear Koopmans-Wannier functionals (KCW) 2024-08-13 09:06:28 +00:00
2_screening Non-collinear Koopmans-Wannier functionals (KCW) 2024-08-13 09:06:28 +00:00
3_hamiltonian Non-collinear Koopmans-Wannier functionals (KCW) 2024-08-13 09:06:28 +00:00
README.md Non-collinear Koopmans-Wannier functionals (KCW) 2024-08-13 09:06:28 +00:00
clean.sh Non-collinear Koopmans-Wannier functionals (KCW) 2024-08-13 09:06:28 +00:00
run.sh Non-collinear Koopmans-Wannier functionals (KCW) 2024-08-13 09:06:28 +00:00

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