[Pw_forum] GIPAW, write tensor field, xsf

Goranka Bilalbegovic gbilalbegovic at gmail.com
Sat Nov 21 22:39:01 CET 2009

Tone Kokalj wrote:

> It is also true that 100.000 field arrows (& dummy atoms X) is a
> huge number of objects. Make sure you open a file on a powerful computer
> with good graphics card, or else xcrysden's behavior will be
> stalled-like.

91132 ~ 100.000 field arrows is only for a small GIPAW CH_4 example where
"README: In production calculation one would need: higher cutoff, larger
supercells for molecules...". My 18 atoms cluster produces 13.824.000 dummy
X atoms.

Not only that I do not have a such powerful computer, but in general
write_tensor_fields produces too many arrows, and too dense colored area on
the screen. I also looked at these arrows with gOpenMol where exist: "flat
formatted text file containing the vector information" and "Vectors are
shown as a line drawing. This is the fastest display mode".

Davide, what do you think about decreasing number of X atoms by writing in
the subroutine xsf_vector_3d:
do i1 = 1, nr1, scalef
    do i2 = 1, nr2, scalef
       do i3 = 1, nr3, scalef

where scalef is (perhaps system dependent) scaling factor ? I tried for the
CH4 example and with scalef=100 obtained 130 X atoms. Of course, *.xsf is
small and easy to work with.


Goranka Bilalbegovic
Department of Physics, Faculty of Science
University of Zagreb, Croatia
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