[Pw_forum] GIPAW, write tensor field, xsf

[Goranka Bilalbegovic]

On Thu, Nov 19, 2009 at 9:59 PM, Davide Ceresoli <ceresoli at mit.edu> wrote:

>
> The problem could be that xcrysden cannot handle such an
> amount of "atoms". In fact, on my machine, gengeom crashed
> with a "segmentation violation" error.
>
>
I have looked at Tone's examples and found one vector_field.xsf. It is for
N_2H_4CO and some arrows, but *.xsf is:
------
ATOMS
6 0.0000000000 0.0000000000 0.0000000000
8 0.0000000000 0.0000000000 1.2614009982
7 0.0000000000 1.1482466623 -0.6997899990
7 0.0000000000 -1.1482466623 -0.6997899990
1 0.0000000000 2.0265496485 -0.2028169999
1 0.0000000000 -2.0265496485 -0.2028169999
1 0.0000000000 1.1340804828 -1.7049749982
1 0.0000000000 -1.1340804828 -1.7049749982
X 2.000 0.000 2.000 0.010 0.000 0.000
X 1.902 0.618 2.000 0.010 0.003 0.000
...
------

I edited FigFillcurr.xsf_UP_X.xsf for the GIPAW CH4 example, deleted first 7
lines and put "ATOMS" as the first line. Now my XCrySDen opens this file,
but it looks funny and definitely it takes a lot of memory. I am not able to
rotate it on my home PC Cygwin. Tone's example is "is merely an "artistic"
example". I wanted to get something similar to figures in Chapter 4 of
Jonathan Yates's thesis. My cluster has 18 atoms. Will try tomorrow to
decrease size of arrows, or something similar.

Best regards,
Goranka Bilalbegovic
Department of Physics,
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