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Fermi surface calculation problem

Open DFTsher opened this issue 6 months ago • 0 comments

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

DFTsher avatar Aug 16 '24 08:08 DFTsher