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Datasets:
atomology
/
WannierDatasets

Tags:
physics
Wannier functions
License:
Dataset card Files
xet
Community
qiaojunfeng commited on
Commit
c021fb8
·
1 Parent(s): c37faec

Add SnSe2

Browse files
Files changed (2) hide show
  1. datasets/SnSe2/SnSe2.win +541 -0
  2. datasets/SnSe2/reference/SnSe2.nnkp +3 -0
datasets/SnSe2/SnSe2.win ADDED
@@ -0,0 +1,541 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
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+ auto_projections = .true.
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+ conv_tol = 3.0000000000d-07
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+ conv_window = 3
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+ dis_conv_tol = 3.0000000000d-07
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+ dis_froz_max = 7.4637293957d+00
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+ dis_num_iter = 4000
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+ dis_proj_max = 9.5000000000d-01
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+ dis_proj_min = 1.0000000000d-02
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+ exclude_bands = 1-5
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+ fermi_energy = 5.2674000000d+00
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+ kmesh_tol = 1.0000000000d-08
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+ mp_grid = 10, 10, 5
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+ num_bands = 29
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+ num_cg_steps = 200
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+ num_iter = 4000
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+ num_wann = 12
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+ spn_formatted = .true.
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+ wannier_plot = .true.
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+ wannier_plot_format = cube
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+ wannier_plot_supercell = 6
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+ wvfn_formatted = .true.
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+
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+ begin atoms_cart
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+ ang
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+ Sn 0.0000000000 0.0000000000 0.0000000000
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+ Se 4.4519813996 0.0000000000 5.3492441073
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+ Se 5.5649791798 1.9277046503 1.6089871028
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+ end atoms_cart
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