[xcrysden] Re: XCrySDen digest, Vol 1 #75 - 2 msgs

[Patrick Rourke]

Hi Yansun,

Perhaps Anton can clarify, but I believe your problem lies in the fact that 
you have not specified the band energies at enough points. It is my 
understanding that if you want XCrysDen to draw the Fermi surface on a 8x8x8 k-
mesh, you need to specify the band energies at all 8x8x8=512 points in the 
reciprocal unit cell, rather than just 29.

Hope this helps,

Patrick Rourke
University of Toronto


> Dear Tone,
>     I'd like to plot the Fermi surface using PWscf results. But I got the
> error
> message : " Error reading BANDGRID_3D_ section, while reading"
>     I attach my .bxsf file for FCC Al. The words in brackets are my
> comments,
> which were not appear in the actual file. Hope you can give some
> suggestions.
> Thank you so much!
> 
>  BEGIN_INFO
>    Fermi Energy:  8.4444              (Fermi Energy calculated by PWscf)
>  END_INFO
>  BEGIN_BLOCK_BANDGRID_3D
>  band_energies
>  BANDGRID_3D_BANDS
>  1                                    ( I want to plot one band)
>  8 8 8                                (8x8x8 MP k-mesh, used in PWscf as
> well)
>   0.  0.  0.                          (Gamma)
>  -1.000000 -1.000000  1.000000        (reciprocal primitive vector b1)
>   1.000000  1.000000  1.000000        (b2)
>  -1.000000  1.000000 -1.000000        (b3)
>  BAND:    4                           (band index 4)
> (The following numbers are the band energies of each point in 8x8x8 mesh, 29
> in
> total)
>     23.326100   20.613400   19.848800   19.758400   20.281900   18.913800
>     19.224500   18.044200   17.762300   18.893500   20.770300   22.655200
>     16.373100   15.760600   15.892000   16.769800   18.396300   14.895600
>     14.775400   15.398000   14.403700   17.668800   15.486700   14.347100
>     12.786800   12.409400   13.520200   12.091200   10.006200
>  END_BANDGRID_3D
>  END_BLOCK_BANDGRID_3D
>         Thank you!
>                                     Yansun
>                                    University of Saskatechwan
>