Electrostatic potential written in cube file
lab... at yahoo.it
Fri Apr 26 13:44:34 CEST 2013
Dear CP2K users,
we are interested in using both the Electrostatic potential and Efield cube
files generated by CP2K.
After looking at the source code we understood the following:
1) both Electrostatic potential and Efield are computed on the points of
the pw grid;
2) then the computed values are written in the cube file always starting
from the one computed on the first pw grid point, skipping the intermediate
pw grid points values according to the stride
3) striding with 1 1 1 means to take all possible Electrostaic potential
and Efield values
Is this correct?
Does the first point of the pw grid correspond to coordinates (0.0, 0.0,
0.0) in real space (the simulation box origin)?
Why is the default stride 2 2 2 (which means, according to the above
observations, using only half of the available information), is it a matter
of saving disk space?
Thanks a lot,
Marco and Andrea
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