[Wien] Plotting the .rho file

[Peter Blaha]

> 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.

lapw5 produces  case.rho  and only some scripts produce .rho (in a format suitable for gnuplot).

When you are talking about 2D plots:

plotgenc (from our unsupported software) produces standard contour plots (needs the pgplot library from the web).

When you are a "windows"-fan: I'm sure, excel can plot this (never done), but also "origin" (I've done this).

For 3D plots, xcrysden or vesta is most easy. Others have used   "dx"  (dataexplorer, very powerful, but complicated)

What's the problem with xcrysden ???

> 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.

Using gfortran + fortran-BLAS on your hardware is like driving a Ferrari, but only in the
first gear.
Get Intels ifort (mkl is included), and, depending on your problems (large ones ?), a good mpi
(eg. Intel-mpi, which is probably most easily to install and configure for non-experts).

-- 
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Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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