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Wannier functions
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qiaojunfeng commited on
Commit
84b4937
·
1 Parent(s): 6b252da

Add coarse kpath results

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Files changed (12) hide show
  1. datasets/Fe_soc/Fe.win +2 -1
  2. datasets/Fe_soc/outputs/MDRS/postw90/README.md +1 -0
  3. datasets/Fe_soc/outputs/MDRS/postw90_coarse/Fe-bands+curv_x.py +1 -0
  4. datasets/Fe_soc/outputs/MDRS/postw90_coarse/Fe-bands+curv_y.py +1 -0
  5. datasets/Fe_soc/outputs/MDRS/postw90_coarse/Fe-bands+curv_z.py +1 -0
  6. datasets/Fe_soc/outputs/MDRS/postw90_coarse/Fe-bands+morb_x.py +1 -0
  7. datasets/Fe_soc/outputs/MDRS/postw90_coarse/Fe-bands+morb_y.py +1 -0
  8. datasets/Fe_soc/outputs/MDRS/postw90_coarse/Fe-bands+morb_z.py +1 -0
  9. datasets/Fe_soc/outputs/MDRS/postw90_coarse/Fe-bands.dat +3 -0
  10. datasets/Fe_soc/outputs/MDRS/postw90_coarse/Fe-curv.dat +3 -0
  11. datasets/Fe_soc/outputs/MDRS/postw90_coarse/Fe-morb.dat +3 -0
  12. datasets/Fe_soc/outputs/MDRS/postw90_coarse/Fe-path.kpt +3 -0
datasets/Fe_soc/Fe.win CHANGED
@@ -30,7 +30,8 @@ kpath_task = bands+morb
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  kpath_bands_colour = spin
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  spin_axis_polar = 0
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  spin_axis_azimuth = 0
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- kpath_num_points = 100
 
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  begin kpoint_path
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  G 0.0 0.0 0.0 H 0.5 0.5 -0.5
 
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  kpath_bands_colour = spin
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  spin_axis_polar = 0
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  spin_axis_azimuth = 0
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+ # kpath_num_points = 100
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+ kpath_num_points = 5
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  begin kpoint_path
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  G 0.0 0.0 0.0 H 0.5 0.5 -0.5
datasets/Fe_soc/outputs/MDRS/postw90/README.md ADDED
@@ -0,0 +1 @@
 
 
1
+ Computed with `kpath_num_points = 5` instead of the default `100` to speedup Wannier.jl test.
datasets/Fe_soc/outputs/MDRS/postw90_coarse/Fe-bands+curv_x.py ADDED
@@ -0,0 +1 @@
 
 
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+ ../postw90/Fe-bands+curv_x.py
datasets/Fe_soc/outputs/MDRS/postw90_coarse/Fe-bands+curv_y.py ADDED
@@ -0,0 +1 @@
 
 
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+ ../postw90/Fe-bands+curv_y.py
datasets/Fe_soc/outputs/MDRS/postw90_coarse/Fe-bands+curv_z.py ADDED
@@ -0,0 +1 @@
 
 
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+ ../postw90/Fe-bands+curv_z.py
datasets/Fe_soc/outputs/MDRS/postw90_coarse/Fe-bands+morb_x.py ADDED
@@ -0,0 +1 @@
 
 
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+ ../postw90/Fe-bands+morb_x.py
datasets/Fe_soc/outputs/MDRS/postw90_coarse/Fe-bands+morb_y.py ADDED
@@ -0,0 +1 @@
 
 
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+ ../postw90/Fe-bands+morb_y.py
datasets/Fe_soc/outputs/MDRS/postw90_coarse/Fe-bands+morb_z.py ADDED
@@ -0,0 +1 @@
 
 
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+ ../postw90/Fe-bands+morb_z.py
datasets/Fe_soc/outputs/MDRS/postw90_coarse/Fe-bands.dat ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
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+ oid sha256:652fedd5807aa4441c0091aefe4c7a5106a0756c8de2cc0f27d9e10d33f18bec
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+ size 19648
datasets/Fe_soc/outputs/MDRS/postw90_coarse/Fe-curv.dat ADDED
@@ -0,0 +1,3 @@
 
 
 
 
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+ version https://git-lfs.github.com/spec/v1
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+ oid sha256:2bfd21296e5c728fc58c207142a0b49361f703953aae6c5d1b239ff3209c7877
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+ size 1628
datasets/Fe_soc/outputs/MDRS/postw90_coarse/Fe-morb.dat ADDED
@@ -0,0 +1,3 @@
 
 
 
 
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+ version https://git-lfs.github.com/spec/v1
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+ oid sha256:3dadc2c0364c374aa8b4ce6860567c2f1516f3a377da81903426587ae6bb7033
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+ size 1628
datasets/Fe_soc/outputs/MDRS/postw90_coarse/Fe-path.kpt ADDED
@@ -0,0 +1,3 @@
 
 
 
 
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+ version https://git-lfs.github.com/spec/v1
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