You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
I try to calculate Fermi surface for this material https://next-gen.materialsproject.org/materials/mp-561735?formula=Cs7O. From Band structure and PDOS it was found that conductivity band is 88 - 103. num_bands and num_wann= 16. But after SIesta run I get this misstake appears: ".amn has too many projections to be used without selecting a subset". I put "select_projections 88-103" line but pre-processsor gives this message: "select_projections contains a number greater than num_proj". And if I add 1 more num_bands and num_wann it gives: "too few projections selected". It is kinda strange. So my question is how can I calculate Fermi surface using Wannier90 for this structure, or this structure is too tricky for it?
Here is my win file:
num_bands = 17
num_wann = 17
exclude_bands : 1-87
select_projections 88-103
#restart = plot
guiding_centres = T
begin projections
random
Cs:sp3
end projections
#use_bloch_phases = true ! Cannot use bloch phases for disentanglement
begin unit_cell_cart
bohr
31.278381336 0.000000000 0.000000000
-15.639190668 27.087872826 0.000000000
0.000000000 0.000000000 17.456352033
end unit_cell_cart
begin kpoint_path
N 0.500 0.000 0.000 G 0.000 0.000 0.000
G 0.000 0.000 0.000 A 0.000 0.000 0.500
A 0.000 0.000 0.500 P 0.300 0.300 0.500
P 0.300 0.300 0.500 G 0.000 0.000 0.000
G 0.000 0.000 0.000 K 0.300 0.300 0.000
end kpoint_path
bands_plot =T
wannier_plot = T
wannier_plot_supercell = 3
#wannier_plot_list = 1,2,10
I try to calculate Fermi surface for this material https://next-gen.materialsproject.org/materials/mp-561735?formula=Cs7O. From Band structure and PDOS it was found that conductivity band is 88 - 103. num_bands and num_wann= 16. But after SIesta run I get this misstake appears: ".amn has too many projections to be used without selecting a subset". I put "select_projections 88-103" line but pre-processsor gives this message: "select_projections contains a number greater than num_proj". And if I add 1 more num_bands and num_wann it gives: "too few projections selected". It is kinda strange. So my question is how can I calculate Fermi surface using Wannier90 for this structure, or this structure is too tricky for it?
Here is my win file:
num_bands = 17
num_wann = 17
exclude_bands : 1-87
select_projections 88-103
#restart = plot
guiding_centres = T
begin projections
random
Cs:sp3
end projections
#use_bloch_phases = true ! Cannot use bloch phases for disentanglement
begin unit_cell_cart
bohr
31.278381336 0.000000000 0.000000000
-15.639190668 27.087872826 0.000000000
0.000000000 0.000000000 17.456352033
end unit_cell_cart
dis_win_min -0.5
dis_win_max 0.6
dis_froz_min -0.5
dis_froz_max 0.4
begin atoms_cart
bohr
Cs -0.001127262 18.059259137 13.764415366
Cs -7.327300933 22.289263030 13.277713513
Cs 7.326209590 22.289358791 13.278352225
Cs -0.001084042 9.598670457 13.278403344
Cs 25.975265686 3.061711204 8.728176010
Cs 10.097386158 12.229059245 8.728176014
Cs 15.638199966 2.626602091 8.728176015
Cs 21.183675580 12.231344213 8.728176016
Cs 15.640827692 20.966626599 8.728176017
Cs 5.301396356 3.060423356 8.728176019
Cs -7.327300932 22.289263029 4.178638521
Cs -0.001084042 9.598670456 4.177948691
Cs 7.326209604 22.289358792 4.177999811
Cs -0.001127259 18.059259140 3.691936670
Cs 10.066676818 5.812059177 0.000000000
Cs 15.639125899 15.463847921 -0.000000002
Cs -5.808567634 14.704420535 0.000000000
Cs 0.000259704 -0.000145280 0.000000000
Cs 0.000609220 24.766023501 0.000000000
Cs 21.213346700 5.811050364 0.000000000
Cs 5.808259188 14.705183151 0.000000001
O -0.000702992 13.430148449 -0.000000004
O 4.008145558 20.373470164 0.000000005
O -4.009291685 20.373376359 0.000000002
end atoms_cart
begin kpoint_path
N 0.500 0.000 0.000 G 0.000 0.000 0.000
G 0.000 0.000 0.000 A 0.000 0.000 0.500
A 0.000 0.000 0.500 P 0.300 0.300 0.500
P 0.300 0.300 0.500 G 0.000 0.000 0.000
G 0.000 0.000 0.000 K 0.300 0.300 0.000
end kpoint_path
bands_plot =T
wannier_plot = T
wannier_plot_supercell = 3
#wannier_plot_list = 1,2,10
fermi_energy = -1.960964
fermi_surface_plot = true
mp_grid = 8 8 8
begin kpoints
0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 0.12500000
......
end kpoints
The text was updated successfully, but these errors were encountered: