diff --git a/examples/Co2MnGa/wt.in-ane b/examples/Co2MnGa/wt.in-ane new file mode 100644 index 00000000..e81c39ac --- /dev/null +++ b/examples/Co2MnGa/wt.in-ane @@ -0,0 +1,71 @@ +&TB_FILE +Hrfile = 'wannier90_hr.dat' +Package = 'VASP' ! obtained from VASP, it could be 'VASP', 'QE', 'Wien2k', 'OpenMx' +/ + +!> bulk band structure calculation flag +&CONTROL +ANE_calc = T +/ + +&SYSTEM +NumOccupied = 28 ! NumOccupied +SOC = 1 ! soc +E_FERMI = 7.2170 ! e-fermi +/ + +&PARAMETERS +Eta_arc = 0.01 +OmegaNum = 901 +OmegaMin = -1 +OmegaMax = 1 +Nk1 = 261 ! number k points odd number would be better +Nk2 = 261 ! number k points odd number would be better +Nk3 = 261 ! number k points odd number would be better +TMin = 20 ! energy interval +TMax = 320 ! energy interval +NumT = 33 ! omega number +/ + +LATTICE +Angstrom + 0.0000000000000000 2.8849999904499999 2.8849999904499999 + 2.8849999904499999 0.0000000000000000 2.8849999904499999 + 2.8849999904499999 2.8849999904499999 0.0000000000000000 + +ATOM_POSITIONS +4 ! number of atoms for projectors +Direct ! Direct or Cartisen coordinate +Co 0.2500000000000000 0.2500000000000000 0.2500000000000000 +Co 0.7500000000000000 0.7500000000000000 0.7500000000000000 +Mn 0.5000000000000000 0.5000000000000000 0.5000000000000000 +Ga 0.0000000000000000 0.0000000000000000 0.0000000000000000 + + +PROJECTORS + 9 9 9 4 ! number of projectors + Co s px py pz dz2 dxz dyz dx2-y2 dxy + Co s px py pz dz2 dxz dyz dx2-y2 dxy + Mn s px py pz dz2 dxz dyz dx2-y2 dxy + Ga s px py pz + +SURFACE ! Specify surface with two vectors, see doc + 1 0 0 + 0 1 0 + 0 0 1 + +KPATH_BULK ! k point path +4 ! number of k line only for bulk band +W 0.50000 0.24576 0.75424 T 0.50000 0.50000 0.50000 +T 0.50000 0.50000 0.50000 U 0.75424 0.37288 0.37288 +U 0.75424 0.37288 0.37288 L 0.50000 0.00000 0.00000 +L 0.50000 0.00000 0.00000 G 0.00000 0.00000 0.00000 + + +KCUBE_BULK + -0.50 -0.50 -0.50 ! Original point for 3D k plane + 1.00 0.00 0.00 ! The first vector to define 3d k space plane + 0.00 1.00 0.00 ! The second vector to define 3d k space plane + 0.00 0.00 1.00 ! The third vector to define 3d k cube + + diff --git a/examples/WSe2-1Tp/wt.in b/examples/WSe2-1Tp/wt.in index 5fb66ac2..59c19f51 100644 --- a/examples/WSe2-1Tp/wt.in +++ b/examples/WSe2-1Tp/wt.in @@ -6,9 +6,9 @@ Package = 'VASP' !> bulk band structure calculation flag &CONTROL -BulkBand_calc = F -SlabBand_calc = F -SlabSS_calc = F +BulkBand_calc = T +SlabBand_calc = T +SlabSS_calc = T wanniercenter_calc = T /