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Wannier functions
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qiaojunfeng commited on
Commit
793aa39
·
1 Parent(s): 9d35392

Add val/cond tests

Browse files
Files changed (10) hide show
  1. datasets/Si2_coarse/conduction/Si2_cond.amn +3 -0
  2. datasets/Si2_coarse/conduction/Si2_cond.eig +3 -0
  3. datasets/Si2_coarse/conduction/Si2_cond.mmn +3 -0
  4. datasets/Si2_coarse/conduction/Si2_cond.vmn +258 -0
  5. datasets/Si2_coarse/conduction/Si2_cond.win +53 -0
  6. datasets/Si2_coarse/valence/Si2_val.amn +3 -0
  7. datasets/Si2_coarse/valence/Si2_val.eig +3 -0
  8. datasets/Si2_coarse/valence/Si2_val.mmn +3 -0
  9. datasets/Si2_coarse/valence/Si2_val.vmn +258 -0
  10. datasets/Si2_coarse/valence/Si2_val.win +53 -0
datasets/Si2_coarse/conduction/Si2_cond.amn ADDED
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datasets/Si2_coarse/conduction/Si2_cond.eig ADDED
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+ # restart = plot
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+ write_tb = true
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+
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+ bands_plot = .true.
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+ conv_tol = 2.0000000000d-10
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+ conv_window = 3
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+ fermi_energy = 6.5283
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+ mp_grid = 2 2 2
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+ num_cg_steps = 200
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+ num_iter = 4000
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+ num_wann = 4
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+
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+ # wannier_plot = .true.
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+ # wannier_plot_format = cube
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+ # wannier_plot_supercell = 3
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+ # wvfn_formatted = .true.
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+
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+ begin atoms_frac
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+ Si 0.0000000000 0.0000000000 0.0000000000
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+ Si 0.2500000000 0.2500000000 0.2500000000
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+ end atoms_frac
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+
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+ begin projections
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+ random
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+ end unit_cell_cart
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+
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+ begin kpoint_path
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+ G 0.000 0.000 0.000 X 0.500 0.000 0.500
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+ X 0.500 0.000 0.500 U 0.625 0.250 0.625
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+ U 0.625 0.250 0.625 K 0.375 0.375 0.750
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+ K 0.375 0.375 0.750 G 0.000 0.000 0.000
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+ G 0.000 0.000 0.000 L 0.500 0.500 0.500
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+ L 0.500 0.500 0.500 W 0.500 0.250 0.750
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+ W 0.500 0.250 0.750 X 0.500 0.000 0.500
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+ end kpoint_path
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+
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+ begin kpoints
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+ 0.00000000 0.00000000 0.00000000 1.250000e-01
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+ 0.50000000 0.50000000 0.00000000 1.250000e-01
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+ 0.50000000 0.50000000 0.50000000 1.250000e-01
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+ end kpoints
datasets/Si2_coarse/valence/Si2_val.amn ADDED
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+ version https://git-lfs.github.com/spec/v1
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+ oid sha256:11ab1cc18ace63c3c962bae1d0da00c8e9a34330cbbc85f5a3f189df69d736f6
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+ size 6720
datasets/Si2_coarse/valence/Si2_val.eig ADDED
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+ oid sha256:2455687f04f3e25fd0f12b443c94e077cc3fe760e56f216640bb24adac5d5f23
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+ size 928
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+ oid sha256:9633a9f460a2ca5afd657ba1eecb74e2e84fcb3016fdac68efbbf7a8e4813bd6
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datasets/Si2_coarse/valence/Si2_val.win ADDED
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+ # restart = plot
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+ write_tb = true
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+
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+ bands_plot = .true.
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+ conv_tol = 2.0000000000d-10
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+ conv_window = 3
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+ fermi_energy = 6.5283
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+ mp_grid = 2 2 2
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+ num_cg_steps = 200
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+ num_iter = 4000
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+ num_wann = 4
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+
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+ # wannier_plot = .true.
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+ # wannier_plot_format = cube
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+ # wannier_plot_supercell = 3
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+ # wvfn_formatted = .true.
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+
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+ begin atoms_frac
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+ Si 0.0000000000 0.0000000000 0.0000000000
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+ Si 0.2500000000 0.2500000000 0.2500000000
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+ end atoms_frac
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+
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+ begin projections
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+ random
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+ end projections
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+ end unit_cell_cart
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+ G 0.000 0.000 0.000 X 0.500 0.000 0.500
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+ X 0.500 0.000 0.500 U 0.625 0.250 0.625
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+ U 0.625 0.250 0.625 K 0.375 0.375 0.750
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+ K 0.375 0.375 0.750 G 0.000 0.000 0.000
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+ G 0.000 0.000 0.000 L 0.500 0.500 0.500
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+ L 0.500 0.500 0.500 W 0.500 0.250 0.750
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+ W 0.500 0.250 0.750 X 0.500 0.000 0.500
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+ end kpoint_path
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+
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+ end kpoints