From f920d3a2f4d0b9e3eb2a238ac4424cdd9e523975 Mon Sep 17 00:00:00 2001 From: QuanSheng Wu Date: Sat, 4 Nov 2023 23:56:43 +0800 Subject: [PATCH] try to add valley operator, not tested yet --- examples/Graphene/wt.in-bands-valley | 45 ++++++++++++++++++++++++++++ 1 file changed, 45 insertions(+) create mode 100644 examples/Graphene/wt.in-bands-valley diff --git a/examples/Graphene/wt.in-bands-valley b/examples/Graphene/wt.in-bands-valley new file mode 100644 index 00000000..9f900c82 --- /dev/null +++ b/examples/Graphene/wt.in-bands-valley @@ -0,0 +1,45 @@ +&TB_FILE +Hrfile = 'Graphene_hr.dat' +/ + + +!> bulk band structure calculation flag +&CONTROL +BulkBand_calc = T +valley_projection_calc = T +/ + +&SYSTEM +SOC = 0 ! soc +E_FERMI = -1.2533 ! e-fermi +/ + +&PARAMETERS +Nk1 = 101 ! number k points +/ + +LATTICE +Angstrom +2.1377110 -1.2342080 0.0000000 +0.0000000 2.4684160 0.0000000 +0.0000000 0.0000000 10.000000 + +ATOM_POSITIONS +2 ! number of atoms for projectors +Direct ! Direct or Cartisen coordinate +C 0.333333 0.666667 0.500000 C +C 0.666667 0.333333 0.500000 C + +PROJECTORS +1 1 ! number of projectors +C pz +C pz + +KPATH_BULK ! k point path +5 ! number of k line only for bulk band + G 0.00000 0.00000 0.00000 Kp -0.33333333 0.66666666 0.00000 + Kp -0.33333333 0.66666666 0.00000 M 0.50000 0.00000 0.00000 + M 0.50000 0.00000 0.00000 K 0.33333333 0.33333333 0.00000 + K 0.33333333 0.33333333 0.00000 G 0.00000 0.00000 0.00000 + G 0.00000 0.00000 0.00000 M 0.50000 0.00000 0.00000 +