[Wannier] Germanium bulk band structure

Priyank Rastogi priyank_phy at yahoo.com
Tue Mar 1 13:54:53 CET 2016


Dear Wannier expertsI am facing the problem in reproduce the Germanium bulk band structure using wannier90. I am getting a good fit with quantum-espresso for conduction band at Gamma symmetry point, but no overlap at L symmetry point. PFA for more details.I am using random projection.As of my knowledge, it's only the projection which reproduces the WFs. Can someone suggest how and which projection should I select to get the exact band structure.My .win file is:
num_bands        =   12num_wann         =   8num_iter         =  100dis_froz_max     =  6.7426dis_win_max      =  20

iprint           =    2num_dump_cycles  =   10num_print_cycles =   10
!! To plot the WFswannier_plot           =  true
wannier_plot_supercell =  3
!! To plot the WF interpolated bandstructurebands_plot      =  truebegin kpoint_pathL 0.50000  0.50000 0.5000 G 0.00000  0.00000 0.0000G 0.00000  0.00000 0.0000 X 0.50000  0.00000 0.5000end kpoint_path
begin projections
random
end projections
mp_grid  =  4 4 4begin kpoints  0.00000000  0.00000000  0.00000000   0.00000000  0.00000000  0.25000000   0.00000000  0.00000000  0.50000000   0.00000000  0.00000000  0.75000000   0.00000000  0.25000000  0.00000000   0.00000000  0.25000000  0.25000000   0.00000000  0.25000000  0.50000000   0.00000000  0.25000000  0.75000000   0.00000000  0.50000000  0.00000000   0.00000000  0.50000000  0.25000000   0.00000000  0.50000000  0.50000000   0.00000000  0.50000000  0.75000000   0.00000000  0.75000000  0.00000000   0.00000000  0.75000000  0.25000000   0.00000000  0.75000000  0.50000000   0.00000000  0.75000000  0.75000000   0.25000000  0.00000000  0.00000000   0.25000000  0.00000000  0.25000000   0.25000000  0.00000000  0.50000000   0.25000000  0.00000000  0.75000000   0.25000000  0.25000000  0.00000000   0.25000000  0.25000000  0.25000000   0.25000000  0.25000000  0.50000000   0.25000000  0.25000000  0.75000000   0.25000000  0.50000000  0.00000000   0.25000000  0.50000000  0.25000000   0.25000000  0.50000000  0.50000000   0.25000000  0.50000000  0.75000000   0.25000000  0.75000000  0.00000000   0.25000000  0.75000000  0.25000000   0.25000000  0.75000000  0.50000000   0.25000000  0.75000000  0.75000000   0.50000000  0.00000000  0.00000000   0.50000000  0.00000000  0.25000000   0.50000000  0.00000000  0.50000000   0.50000000  0.00000000  0.75000000   0.50000000  0.25000000  0.00000000   0.50000000  0.25000000  0.25000000   0.50000000  0.25000000  0.50000000   0.50000000  0.25000000  0.75000000   0.50000000  0.50000000  0.00000000   0.50000000  0.50000000  0.25000000   0.50000000  0.50000000  0.50000000   0.50000000  0.50000000  0.75000000   0.50000000  0.75000000  0.00000000   0.50000000  0.75000000  0.25000000   0.50000000  0.75000000  0.50000000   0.50000000  0.75000000  0.75000000   0.75000000  0.00000000  0.00000000   0.75000000  0.00000000  0.25000000   0.75000000  0.00000000  0.50000000   0.75000000  0.00000000  0.75000000   0.75000000  0.25000000  0.00000000   0.75000000  0.25000000  0.25000000   0.75000000  0.25000000  0.50000000   0.75000000  0.25000000  0.75000000   0.75000000  0.50000000  0.00000000   0.75000000  0.50000000  0.25000000   0.75000000  0.50000000  0.50000000   0.75000000  0.50000000  0.75000000   0.75000000  0.75000000  0.00000000   0.75000000  0.75000000  0.25000000   0.75000000  0.75000000  0.50000000   0.75000000  0.75000000  0.75000000 end kpoints
begin atoms_frac Ge  0.0   0.0      0.0 Ge  0.249973   0.249973    0.249973end atoms_frac
begin unit_cell_cart angstrom2.829    0.0      2.8290.0      2.829    2.8292.829    2.829    0.0end unit_cell_cart







  Priyank RastogiPhD-scholarIITK India
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