Dear siesta users:
I now use siesta to investigate the elongation of a molecular junction. When
the molecular junction is stretched, the number of atoms is unchanged, also the
basis set is the same. My question is : is there any problem to use the same
basis set during the elongation of the mol
To SIESTA developers,
I read that the SIESTA version 3.2 is capable to save the charges as needed
to make a Bader analysis using the Bader tool from
http://theory.cm.utexas.edu/bader/
At this moment, this tool is not able to calculate the bond critical point
density, ellipticity and bonding. Ther
I found the line,
# MD.NumCGsteps 550 # Number of CG steps for
which is out-commented. (550 steps is very large, by the way! Try 20 or 30
at a time)
Remove the '#' to perform a geometry relaxation. If you don't specify the
number of steps, the computer will just assume "I am go
