[Wien] Plotting the .rho file

[Kateryna Foyevtsova]

My personal favourite way of plotting 3D electron isosurfaces is

1) to use the xcrysden interface to calculate the electron density with
lapw5

2) to save the result as an xsf file in xcrysden

3) to open the xsf file by VESTA and produce a nice figure there (I find
that VESTA offers more freedom than xcrysden in some cases)

For this procedure to work you need to make xcrysden generate the
electron density data strictly within the unit cell.


On 21/08/12 00:03, Joshua Davis wrote:
> Hey Wien2K Users
> 
> I just have a general question about the density generated by lapw 5.
>  Do any of you have any recommendations for plotting the .rho data
> outputted by this program, preferably something other that gnuplot or
> xcrysden.  I have also tried the method shown here at
> http://www.nims.go.jp/cmsc/staff/arai/wien/venus.html, but it has been
> unfruitful.
> 
> other info:
> Our Wien2K is 11.1 and it was compiled with gfortran 4.6.1on Ubuntu 12.04
> Our hardware consists of 24 6-core processors with 48 Gbs of ram and
> 48 Gbs of scratch.
> I believe our BLAS library is the one supplied
> with Wien2K.
> 
> any suggestions would be appreciated
> 
> Josh
> 
> 
> 
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