Thanks for the very detailed explanation of the output file. I read the
format explanation in the link you gave again and again and I still can't
figure out what the five columns are. For example in the main part of the
data file (shown as below), if the first three columns are the coordinates
in
Hello Everyone,
I'm trying to calculate the work function of a pure slab as such I'm
computing for the vacuum potential.
When I run my scf calculation and compute the vacuum potential, I get
very small values for the vacuum potential. I get a vacuum potential of
about 0.8 eV and a fermi energy of
On Wed, 2014-12-17 at 10:59 -0500, Jing Wang wrote:
> I'm really confused about how can I read the local potential out
> from the scf calculation. I used pp.x, plot_num=1 to extract the scf
> potential of the the system, however I can't really understand the
> output?
the "output" is not meant
On Thu, 2014-12-18 at 19:29 +, Mutlu COLAKOGULLARI wrote:
> Dear Carlo, Andrea and Paolo;
> The taking responds and advices from people who has experienced makes
> me happy.
> As Paolo and Carlo also said, cif2qe.sh is not working properly, (at
> least for this case). Therefore,
