quantum-espresso/test-suite/epw_wfpt
Sabyasachi Tiwari 596a99433f EPWv5.9 2024-09-15 16:41:41 +00:00
..
.gitignore EPWv5.9 2024-09-15 16:41:41 +00:00
README.md EPWv5.9 2024-09-15 16:41:41 +00:00
ahc1.in EPW Version 5.8 2023-11-25 07:27:36 +00:00
ahc2.in EPW Version 5.8 2023-11-25 07:27:36 +00:00
benchmark.out.git.inp=ahc1.in.args=7 EPW Version 5.8 2023-11-25 07:27:36 +00:00
benchmark.out.git.inp=ahc2.in.args=7 EPW Version 5.8 2023-11-25 07:27:36 +00:00
benchmark.out.git.inp=epw11.in.args=3 EPWv5.9 2024-09-15 16:41:41 +00:00
benchmark.out.git.inp=epw12.in.args=3 EPWv5.9 2024-09-15 16:41:41 +00:00
benchmark.out.git.inp=epw21.in.args=3 EPWv5.9 2024-09-15 16:41:41 +00:00
benchmark.out.git.inp=epw22.in.args=3 EPWv5.9 2024-09-15 16:41:41 +00:00
benchmark.out.git.inp=epw23.in.args=3 EPWv5.9 2024-09-15 16:41:41 +00:00
benchmark.out.git.inp=matdyn.in.args=6 EPW Version 5.8 2023-11-25 07:27:36 +00:00
benchmark.out.git.inp=nscf1.in.args=1 EPW Version 5.8 2023-11-25 07:27:36 +00:00
benchmark.out.git.inp=nscf2.in.args=1 EPW Version 5.8 2023-11-25 07:27:36 +00:00
benchmark.out.git.inp=ph.in.args=2 EPW Version 5.8 2023-11-25 07:27:36 +00:00
benchmark.out.git.inp=q2r.in.args=4 EPW Version 5.8 2023-11-25 07:27:36 +00:00
benchmark.out.git.inp=scf.in.args=1 EPW Version 5.8 2023-11-25 07:27:36 +00:00
epw11.in EPWv5.9 2024-09-15 16:41:41 +00:00
epw12.in EPWv5.9 2024-09-15 16:41:41 +00:00
epw21.in EPWv5.9 2024-09-15 16:41:41 +00:00
epw22.in EPWv5.9 2024-09-15 16:41:41 +00:00
epw23.in EPWv5.9 2024-09-15 16:41:41 +00:00
kpath.GammaX.txt EPW Version 5.8 2023-11-25 07:27:36 +00:00
matdyn.in EPW Version 5.8 2023-11-25 07:27:36 +00:00
nscf1.in EPWv5.9 2024-09-15 16:41:41 +00:00
nscf2.in EPWv5.9 2024-09-15 16:41:41 +00:00
ph.in EPW Version 5.8 2023-11-25 07:27:36 +00:00
postahc1.in EPW Version 5.8 2023-11-25 07:27:36 +00:00
postahc2.in EPW Version 5.8 2023-11-25 07:27:36 +00:00
pp.in EPW Version 5.8 2023-11-25 07:27:36 +00:00
q2r.in EPW Version 5.8 2023-11-25 07:27:36 +00:00
scf.in EPW Version 5.8 2023-11-25 07:27:36 +00:00

README.md

Common setup

  • scf.in, ph.in, q2r.in, matdyn.in, scf.in

Testset 1: 4 bands (valence only)

  • nscf1.in, ahc1.in, epw11.in, epw12.in
  • lifc = .false.
  • vme = 'dipole'
  • epw11.in: Use lopt_w2b = .true.
  • epw12.in: use elecselfen_type = 'adiabatic'

Testset 2: 8 bands (valence + conduction)

  • nscf2.in, ahc2.in, epw21.in, epw22.in, epw23.in
  • Set ahc_win_max to a finite value, use bands_skipped, use disentanglement
  • lifc = .true.
  • vme = 'wannier'
  • epw23.in: Compute self-energy and spectral function. Use lopt_w2b = .true.