[Pw_forum] GIPAW, write tensor field, xsf

[Davide Ceresoli]

Goranka Bilalbegovic wrote:
> 
> Hello,
> 
> I am trying to plot tensor fields in GIPAW calculations. Files (such as 
> FigFillcurr.xsf_UP_X.xsf) are formed. However, two installations of 
> XCrySDen (Linux and Cygwin) are not able to open xsf files written by 
> write_tensor_field. On both configurations other density xsf files are 
> opened and shown correctly.
> 
> I have tested two systems: my example of a cluster and the GIPAW CH4 
> molecule example.
> 
> The error is:
> ---
> ERROR: while executing exec
> .../bin/gengeom 0 1 11 1 1 1 1
> XC_gengeom.1684
> /home/.../xcrys_tmp/xc_1684/FigFillcurr.xsf_UP_X.xsf.raw
> ---
> 
> I compared the xsf part in write_tensor_field.f90 and PP/xsf.f90. 
> Several differences exist. The head of FigFillcurr.xsf_UP_X.xsf for the 
> CH4 GIPAW example is:
> ---
> CRYSTAL
> PRIMVEC
> 5.499998026 0.000000000 0.000000000
> 0.000000000 5.499998026 0.000000000
> 0.000000000 0.000000000 5.499998026
> PRIMCOORD
> 91130 1
> C 0.000000000 0.000000000 0.000000000
> H 0.634076639 0.634076639 0.634076639
> H 0.634076639 -0.634076639 -0.634076639
> H -0.634076639 -0.634076639 0.634076639
> H -0.634076639 0.634076639 -0.634076639
> X 0.122222178 0.122222178 0.122222178 0.8078E-27 -0.5707E-06 0.1843E-05
> X 0.122222178 0.122222178 0.244444357 -0.4750E-04 0.0000E+00 0.5707E-06
This is strange, according to xcrysden documentation:
     http://www.xcrysden.org/doc/vectorField.html
this is the right format.

Maybe, something has changed in the newest Xcrysden versions.
I'll test on my system and I'll let you know.

Davide