Documenti di Didattica
Documenti di Professioni
Documenti di Cultura
Pruneda
More informaFon:
hRp://www.math.utah.edu/lab/unix/unix-‐commands.html
hRp://www.ee.surrey.ac.uk/Teaching/Unix/
Master UAB: Técnicas Simulación Electronic Structure Methods – M. Pruneda
emacs tutorial:
hRp://www2.lib.uchicago.edu/keith/tcl-‐course/emacs-‐tutorial.html
Gnuplot introduc:on:
SecFon
3.2:
hRp://www.duke.edu/~hpgavin/gnuplot.html
Master UAB: Técnicas Simulación Electronic Structure Methods – M. Pruneda
PRACTICAL SESSIONS
H2
example
bonding/anFbonding
bands
(&
zone-‐folding)
Silicon
•
bandstructure
•
Structural
opFmizaFon
&
Bulk
Modulus.
•
WavefuncFons
•
Convergence
(parameter
opFmizaFon)
•
Density
of
States
(DOS)
Elas.c
Proper.es.
Master UAB: Técnicas Simulación Electronic Structure Methods – M. Pruneda
PRACTICAL
SESSIONS
ssh -X user@hydra.uab.es!
Remember to execute the jobs in a local node: ssh compute-1-0!
All
the
files
that
you
will
need,
will
be
shared
in
this
directory:
/share/common/mnano!
You
can
have
a
look
at
the
files
we
run
today
by
looking
in
/share/common/mnano/H2.
There,
you
will
find
the
exercise-H2.tgz file,
with
the
iniFal
files
you
need
to
run
the
example
yourself
(see
below),
and
the
result
of
our
day
(/share/common/mnano/H2/FILES).
PRACTICAL
SESSIONS
ssh -X user@hydra.uab.es!
/home/mpru/pseudos! H.psf!
Si.psf!
P.psf!
B.psf!