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physics
Wannier functions
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xet
 Community
qiaojunfeng commited on
Commit
48a7c12
·
1 Parent(s): 491bcfc

Add graphene xsf

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Files changed (13) hide show
  1. datasets/graphene_xsf/graphene.win +4 -2
  2. datasets/graphene_xsf/outputs/graphene.chk +3 -0
  3. datasets/graphene_xsf/outputs/graphene.wout +3 -0
  4. datasets/graphene_xsf/outputs/graphene_00001.xsf +1 -1
  5. datasets/graphene_xsf/outputs/graphene_00002.xsf +3 -0
  6. datasets/graphene_xsf/outputs/graphene_00003.xsf +3 -0
  7. datasets/graphene_xsf/outputs/graphene_00004.xsf +3 -0
  8. datasets/graphene_xsf/outputs/graphene_00005.xsf +3 -0
  9. datasets/graphene_xsf/outputs/graphene_band.dat +3 -0
  10. datasets/graphene_xsf/outputs/graphene_band.gnu +3 -0
  11. datasets/graphene_xsf/outputs/graphene_band.kpt +3 -0
  12. datasets/graphene_xsf/outputs/graphene_band.labelinfo.dat +3 -0
  13. datasets/graphene_xsf/outputs/graphene_centres.xyz +9 -0
datasets/graphene_xsf/graphene.win CHANGED
@@ -5,8 +5,10 @@ dis_win_max = 19.0
5
  dis_froz_max = 0.1
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  dis_num_iter = 300
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  dis_mix_ratio = 1.0
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- wannier_plot_format = cube
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- wannier_plot_supercell = 5
 
 
10
  write_xyz = true
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  translate_home_cell = true
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  wvfn_formatted = True
 
5
  dis_froz_max = 0.1
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  dis_num_iter = 300
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  dis_mix_ratio = 1.0
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+ # wannier_plot_format = cube
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+ # wannier_plot_supercell = 5
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+ wannier_plot_format = xcrysden
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+ wannier_plot_supercell = 3
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  write_xyz = true
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  translate_home_cell = true
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  wvfn_formatted = True
datasets/graphene_xsf/outputs/graphene.chk ADDED
@@ -0,0 +1,3 @@
 
 
 
 
1
+ version https://git-lfs.github.com/spec/v1
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+ oid sha256:214f5741ad15fe052616b9a8e57c0cf7ab5632ea94215fd506114c1da92ec301
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+ size 44561
datasets/graphene_xsf/outputs/graphene.wout ADDED
@@ -0,0 +1,3 @@
 
 
 
 
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+ version https://git-lfs.github.com/spec/v1
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+ oid sha256:d336ccc62af497f9b53d4a9ac7e3e25367d2e7199ba0b7182d37ce249341e837
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+ size 198940
datasets/graphene_xsf/outputs/graphene_00001.xsf CHANGED
@@ -1,3 +1,3 @@
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  version https://git-lfs.github.com/spec/v1
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- oid sha256:a6c717b6e68de4c9fa12a37f7b59beb249d8d2f7543205806262397c8c77b88a
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  size 546781
 
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  version https://git-lfs.github.com/spec/v1
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+ oid sha256:c3fdaae14dd93843f9655ad2bbbcbd4496da2370b5f3d1cd9b6b4488af5f4442
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  size 546781
datasets/graphene_xsf/outputs/graphene_00002.xsf ADDED
@@ -0,0 +1,3 @@
 
 
 
 
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+ version https://git-lfs.github.com/spec/v1
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+ oid sha256:ed50b8c6ba56bfb4407b6465c5c89f6ce7530c767898227bed62476e830edf9b
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+ size 546781
datasets/graphene_xsf/outputs/graphene_00003.xsf ADDED
@@ -0,0 +1,3 @@
 
 
 
 
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+ version https://git-lfs.github.com/spec/v1
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+ oid sha256:7ea46c1792e6878ba19b8736b8d794b4b3d68076ec88f4ccdef0544f10e7e481
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+ size 546781
datasets/graphene_xsf/outputs/graphene_00004.xsf ADDED
@@ -0,0 +1,3 @@
 
 
 
 
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+ version https://git-lfs.github.com/spec/v1
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+ oid sha256:4b8b1ddc094abe365ccc777fa008befade3be6fcb48a27ff6e6edbc58d06dfb0
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+ size 546781
datasets/graphene_xsf/outputs/graphene_00005.xsf ADDED
@@ -0,0 +1,3 @@
 
 
 
 
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+ version https://git-lfs.github.com/spec/v1
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+ oid sha256:6ad3dc5fad36582b3e583f733501fb81455ee57270edf21c730b37c9bfd1b9fc
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+ size 546781
datasets/graphene_xsf/outputs/graphene_band.dat ADDED
@@ -0,0 +1,3 @@
 
 
 
 
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+ version https://git-lfs.github.com/spec/v1
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+ oid sha256:cd74d27dd34456e8864c634d0adf8f62d70f640554343c048498726f152b4569
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+ size 45225
datasets/graphene_xsf/outputs/graphene_band.gnu ADDED
@@ -0,0 +1,3 @@
 
 
 
 
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+ version https://git-lfs.github.com/spec/v1
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+ oid sha256:49dceecd2ed841197d310b25e7d4c730ced86320deafa6aa99f2980db289bf1e
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+ size 308
datasets/graphene_xsf/outputs/graphene_band.kpt ADDED
@@ -0,0 +1,3 @@
 
 
 
 
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+ version https://git-lfs.github.com/spec/v1
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+ oid sha256:680496dcb36e15e5c933a9ed87ea853ea0253bfc5bbe19ea6a6c6d944b680299
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+ size 11795
datasets/graphene_xsf/outputs/graphene_band.labelinfo.dat ADDED
@@ -0,0 +1,3 @@
 
 
 
 
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+ version https://git-lfs.github.com/spec/v1
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+ oid sha256:4142f6208d74f499bbe20beda474941817ddb35615ed5708e5f376745eac978d
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+ size 436
datasets/graphene_xsf/outputs/graphene_centres.xyz ADDED
@@ -0,0 +1,9 @@
 
 
 
 
 
 
 
 
 
 
1
+ 7
2
+ Wannier centres, written by Wannier90 on22Mar2026 at 11:09:24
3
+ X 1.32050040 2.28717291 0.00120742
4
+ X 0.66025006 1.90597765 9.99927852
5
+ X -0.66025005 1.90597780 9.99927842
6
+ X 0.00000001 1.52478217 0.00120744
7
+ X 0.00000000 0.76239108 9.99927859
8
+ C 0.00000000 0.00000000 0.00000000
9
+ C -0.00000114 1.52478291 0.00000000