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co2.win
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# plotting part
#restart = plot
wannier_plot = true
wannier_plot_supercell = 3
wannier_plot_list = 1-8
# number of input bands in nscf calculation
num_bands = 48
bands_plot = true
bands_plot_format = gnuplot
# number of Wannier Functions one wants to compute
# # look at bands structure plot and count number
# ## adjust as needed
num_wann = 8
# parameters for disentanglement
# # look at bands structures
dis_win_max = 0.100
dis_win_min = -0.700
dis_froz_max = 0.12000
dis_num_iter = 5000
dis_conv_tol = 1.0d-9
dis_conv_window = 20
# parameters for wannierisation
num_iter = 2000
conv_tol = 1.0d-9
conv_window = 20
# controls how much information is
# printed to the *.wout file
iprint = 2
num_dump_cycles = 10
num_print_cycles = 10
# initial guess for the Wannier Functions = projections
begin projections
O: p
end projections
select_projections: 13-20
# the primitive lattice vectors in cartesian coordinates and in angstroms
# # same as CELL_PARAMETERS in Quantum Espresso
begin unit_cell_cart
ang
5.4970732800 0.0000000000 0.0000000000
0.0000000000 5.4970732800 0.0000000000
0.0000000000 0.0000000000 5.4970732800
end unit_cell_cart
# atomic positions in fractional coordinates
# # same as ATOMIC_SPECIES in Quantum Espresso
begin atoms_frac
C 0.0000000000 0.0000000000 0.0000000000
C 0.5000000000 0.0000000000 0.5000000000
C 0.5000000000 0.5000000000 0.0000000000
C 0.0000000000 0.5000000000 0.5000000000
O 0.1225369800 0.1225369800 0.1225369800
O 0.8774630200 0.8774630200 0.8774630200
O 0.3774630200 0.8774630200 0.6225369800
O 0.6225369800 0.1225369800 0.3774630200
O 0.6225369800 0.3774630200 0.8774630200
O 0.3774630200 0.6225369800 0.1225369800
O 0.8774630200 0.6225369800 0.3774630200
O 0.1225369800 0.3774630200 0.6225369800
end atoms_frac
# k point path for band structure interpolation
# # same as K_POINTS from Quantum Espresso
begin kpoint_path
G 0.0000000000 0.0000000000 0.0000000000 X 0.0000000000 0.5715027786 0.0000000000
X 0.0000000000 0.5715027786 0.0000000000 M 0.5715027786 0.5715027786 0.000000000
M 0.5715027786 0.5715027786 0.000000000 G 0.0000000000 0.0000000000 0.0000000000
G 0.0000000000 0.0000000000 0.0000000000 R 0.5715027786 0.5715027786 0.5715027786
X 0.0000000000 0.5715027786 0.0000000000 G 0.0000000000 0.0000000000 0.0000000000
end kpoint_path
# properties of the Monkhorst-Pack grid
# #same as K_POINTS mesh
mp_grid = 4 4 4
begin 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