diff --git a/examples/interface_wannier90/ABACUS_towannier90_lcao/INPUT-nscf b/examples/interface_wannier90/ABACUS_towannier90_lcao/INPUT-nscf index b2c769166d..1dbecf0753 100644 --- a/examples/interface_wannier90/ABACUS_towannier90_lcao/INPUT-nscf +++ b/examples/interface_wannier90/ABACUS_towannier90_lcao/INPUT-nscf @@ -8,9 +8,11 @@ nbands 12 calculation nscf scf_nmax 50 pw_diag_thr 1.0e-12 -scf_thr 1.0e-15 +scf_thr 1.0e-13 init_chg file symmetry 0 towannier90 1 nnkpfile diamond.nnkp -basis_type lcao +basis_type lcao +wannier_method 2 +out_wannier_unk 0 diff --git a/examples/interface_wannier90/ABACUS_towannier90_lcao/INPUT-scf b/examples/interface_wannier90/ABACUS_towannier90_lcao/INPUT-scf index 9aefe7c367..89c777e981 100644 --- a/examples/interface_wannier90/ABACUS_towannier90_lcao/INPUT-scf +++ b/examples/interface_wannier90/ABACUS_towannier90_lcao/INPUT-scf @@ -7,4 +7,4 @@ ecutwfc 50 calculation scf scf_thr 1e-13 out_chg 1 -basis_type lcao +basis_type lcao diff --git a/examples/interface_wannier90/ABACUS_towannier90_lcao/diamond.win b/examples/interface_wannier90/ABACUS_towannier90_lcao/diamond.win index 675745083d..816324eb2e 100644 --- a/examples/interface_wannier90/ABACUS_towannier90_lcao/diamond.win +++ b/examples/interface_wannier90/ABACUS_towannier90_lcao/diamond.win @@ -1,15 +1,17 @@ num_bands = 12 num_wann = 8 -Begin Projections -C:s;px;py;pz -End Projections +dis_win_min = -7.2 +dis_win_max = 45 +dis_froz_min = -7.2 +dis_froz_max = 20 +dis_num_iter = 200 -dis_num_iter = 5000 -num_iter = 5000 -num_print_cycles = 50 +begin projections +C:s;px;py;pz +end projections -wannier_plot=.true. +wannier_plot=.false. wannier_plot_supercell = 3 wvfn_formatted = .true. @@ -26,6 +28,14 @@ begin unit_cell_cart -1.613990 1.613990 0.000000 end unit_cell_cart +bands_plot = true + +begin kpoint_path +G 0.0000000000 0.0000000000 0.0000000000 L 0.5000000000 0.5000000000 0.5000000000 +L 0.5000000000 0.5000000000 0.5000000000 W 0.5000000000 0.2500000000 0.7500000000 +W 0.5000000000 0.2500000000 0.7500000000 X 0.5000000000 0.0000000000 0.5000000000 +end kpoint_path + mp_grid : 4 4 4 begin kpoints diff --git a/examples/interface_wannier90/ABACUS_towannier90_lcao_in_pw/INPUT-nscf b/examples/interface_wannier90/ABACUS_towannier90_lcao_in_pw/INPUT-nscf index bd326e7944..f39b37ab96 100644 --- a/examples/interface_wannier90/ABACUS_towannier90_lcao_in_pw/INPUT-nscf +++ b/examples/interface_wannier90/ABACUS_towannier90_lcao_in_pw/INPUT-nscf @@ -8,11 +8,12 @@ nbands 12 calculation nscf scf_nmax 50 pw_diag_thr 1.0e-12 -scf_thr 1.0e-15 +scf_thr 1.0e-13 init_chg file symmetry 0 towannier90 1 -wannier_method 1 nnkpfile diamond.nnkp -basis_type lcao +basis_type lcao +wannier_method 1 +out_wannier_unk 0 diff --git a/examples/interface_wannier90/ABACUS_towannier90_lcao_in_pw/INPUT-scf b/examples/interface_wannier90/ABACUS_towannier90_lcao_in_pw/INPUT-scf index 91d87fa7e0..50eb2f10c0 100644 --- a/examples/interface_wannier90/ABACUS_towannier90_lcao_in_pw/INPUT-scf +++ b/examples/interface_wannier90/ABACUS_towannier90_lcao_in_pw/INPUT-scf @@ -7,5 +7,5 @@ ecutwfc 50 calculation scf scf_thr 1e-13 out_chg 1 -basis_type lcao_in_pw +basis_type lcao_in_pw ks_solver lapack diff --git a/examples/interface_wannier90/ABACUS_towannier90_lcao_in_pw/diamond.win b/examples/interface_wannier90/ABACUS_towannier90_lcao_in_pw/diamond.win index 675745083d..816324eb2e 100644 --- a/examples/interface_wannier90/ABACUS_towannier90_lcao_in_pw/diamond.win +++ b/examples/interface_wannier90/ABACUS_towannier90_lcao_in_pw/diamond.win @@ -1,15 +1,17 @@ num_bands = 12 num_wann = 8 -Begin Projections -C:s;px;py;pz -End Projections +dis_win_min = -7.2 +dis_win_max = 45 +dis_froz_min = -7.2 +dis_froz_max = 20 +dis_num_iter = 200 -dis_num_iter = 5000 -num_iter = 5000 -num_print_cycles = 50 +begin projections +C:s;px;py;pz +end projections -wannier_plot=.true. +wannier_plot=.false. wannier_plot_supercell = 3 wvfn_formatted = .true. @@ -26,6 +28,14 @@ begin unit_cell_cart -1.613990 1.613990 0.000000 end unit_cell_cart +bands_plot = true + +begin kpoint_path +G 0.0000000000 0.0000000000 0.0000000000 L 0.5000000000 0.5000000000 0.5000000000 +L 0.5000000000 0.5000000000 0.5000000000 W 0.5000000000 0.2500000000 0.7500000000 +W 0.5000000000 0.2500000000 0.7500000000 X 0.5000000000 0.0000000000 0.5000000000 +end kpoint_path + mp_grid : 4 4 4 begin kpoints diff --git a/examples/interface_wannier90/ABACUS_towannier90_pw/INPUT-nscf b/examples/interface_wannier90/ABACUS_towannier90_pw/INPUT-nscf index 9010e1527f..d58eb06007 100644 --- a/examples/interface_wannier90/ABACUS_towannier90_pw/INPUT-nscf +++ b/examples/interface_wannier90/ABACUS_towannier90_pw/INPUT-nscf @@ -5,11 +5,14 @@ orbital_dir ../../../tests/PP_ORB ntype 1 ecutwfc 50 nbands 4 +smearing_method fixed calculation nscf scf_nmax 50 pw_diag_thr 1.0e-12 -scf_thr 1.0e-15 +scf_thr 1.0e-13 init_chg file symmetry 0 towannier90 1 nnkpfile diamond.nnkp +basis_type pw +out_wannier_unk 0 \ No newline at end of file diff --git a/examples/interface_wannier90/ABACUS_towannier90_pw/diamond.win b/examples/interface_wannier90/ABACUS_towannier90_pw/diamond.win index 321f3058e0..69225b0213 100644 --- a/examples/interface_wannier90/ABACUS_towannier90_pw/diamond.win +++ b/examples/interface_wannier90/ABACUS_towannier90_pw/diamond.win @@ -1,7 +1,7 @@ num_wann = 4 num_iter = 20 -wannier_plot=.true. +wannier_plot=.false. wannier_plot_supercell = 3 wvfn_formatted = .true.