Dear All,
I have one example for 2D print of wave functions for graphene.
This is a complete set of input and output files:
ftp://ftp.science.ru.nl/pub/tcm/ma.akhukov/Graphene/100x100x01.fdf/
There are pictures for DOS, PDOS, e-bands, 2D wave functions and charge
at Gamma point,
1D slices were obtained additionally as subset of points from 2D.
Also you can find gnuplot print scripts, binaries for linux fc11
of gnubands, denchar (with my fixes + fixed files), readwf, and one
python script to read pdos.xml file.
Best regards, Mikhail.
On 09/09/2010 01:46 PM, shizheng wen wrote:
Dear all,
These days I am trying to use the Denchar program. It seems that the
program can only deal with the orthogonal crystal vector.
So if I want to plot the wavefuction of the non-orthogonal lattice
vectors based system, how can I do this?
Best regards,
Shizheng Wen
2010/5/31 Jackie Wan <jackiewa...@yahoo.com
<mailto:jackiewa...@yahoo.com>>
Dear All,
First of all, thank you for your time.
I’m learning to analyze the results, such as to visualize the
molecular orbital and also look into the DOS and PDOS et. al. But
when go through the Denchar program and its user guide, I cannot
really catch it idea and had some problem. I wonder if someone can
give some example more explicit about how to make use of
wavefunction and electron density file produced by the SIESTA. For
example, for the experience one, if you could give an example
about H2O or some other simple molecule with the visualizing
program XcrySDen. And some explains or comments would be appreciates.
It may be a waste of time for you to do this, so maybe just
comment some idea, and if possible, please also include some
materials.
Thank you very much in advance.
And thanks for your time again!
Best regards,
Wan
