[Wannier] hi, I would like to ask how to generate *.xsf file?

r95222066 at ntu.edu.tw r95222066 at ntu.edu.tw
Sun Jul 22 11:24:23 CEST 2007


          I check my Batio3.pw2wan input flie. I have write_unk =3D  
.true. It =20
     had generated UNK*,but still no Batio3.xsf file.
     Here is some top lines of my UNK00001.1
     --------------------------------------------------------------------------
        27          27          27           1          20
       (-3.114419060730155E-003,4.802028170665693E-004)
       (-3.796548945615000E-003,5.853783525116031E-004)
       (-5.463592130836901E-003,8.424146787488749E-004)
       (-6.765393752372161E-003,1.043135517464266E-003)
      
----------------------------------------------------------------------------
         I read Batio3.bxsf file,all eigenvalue are smaller than zero (the =20
     fermi energy default value is just 0). Is that the reason that I can't =20
     open my Batio3.bxsf file? I also view the comment of bsxf format in =20
     Xcrysden website.There is nothing different at all.
        Here is my Batio3.bxsf.It is strange for the bands value are almost =20
     a constant equall -0.34633858E+02.
     ----------------------------------------------------------------------
       BEGIN_INFO
             #
             # this is a Band-XCRYSDEN-Structure-File
             # for Fermi Surface Visualisation
             #
             # Generated by the Wannier90 code http://www.wannier.org
             # On 20Jul2007 at 20:23:28
             #
             Fermi Energy:   0.0000000000000000
        END_INFO

        BEGIN_BLOCK_BANDGRID_3D
       from_wannier_code
        BEGIN_BANDGRID_3D_fermi
                4
                 51           51           51
       0.0 0.0 0.0
          1.591621906588892        0.0000000000000000        0.0000000000000000
         0.0000000000000000         1.591621906588892        0.0000000000000000
         0.0000000000000000        0.0000000000000000         1.591621906588892
       BAND:             1
       -0.34633858E+02
       -0.34633765E+02
       -0.34633488E+02
       -0.34633030E+02
       -0.34632401E+02
       -0.34631611E+02
       -0.34630673E+02
     ------------------------------------------------------------------------
         Here is my Batio3.win file.I think maybe it is something wrong.but =20
     i'm sure the KPOINTS is the same as Batio3.nscf file.
      
----------------------------------------------------------------------------=
     -
     num_bands =3D 20
       num_wann          : 4
       mp_grid           : 4 4 4
       num_iter          : 100




     Begin Kpoint_Path
     G 0.00000  0.00000 0.0000 X 0.00000  0.50000 0.0000
     X 0.00000  0.50000 0.0000 M 0.50000  0.50000 0.0000
     M 0.50000  0.50000 0.0000 R 0.50000  0.50000 0.5000
     K 0.50000  0.50000 0.5000 G 0.00000  0.00000 0.0000
   End Kpoint_Path

     bands_plot =3D .true.
     fermi_surface_plot =3D .true.

     !SYSTEM

     begin unit_cell_cart
     bohr
       7.46  0.00   0.00
       0.00  7.46   0.00
       0.00  0.00   7.46
     end unit_cell_cart

     begin atoms_frac
        Ba    0.000    0.000    0.000
        Ti    0.500    0.500    0.500
        O     0.000    0.500    0.500
        O     0.500    0.500    0.000
        O     0.500    0.000    0.500
     end atoms_frac

     begin projections
     random
     end projections

     begin kpoints
     0.0000  0.0000   0.0000
     0.0000  0.2500   0.0000
     0.0000  0.5000   0.0000
     0.0000  0.7500   0.0000
     .
     .
     end kpoints

     wvfn_formatted=3D.true.
     wannier_plot=3D.true.
     wannier_plot_list =3D1 2 3 4
     -------------------------------------------------------------------------

     Regards
     Bing-Hong Chen




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